#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:23:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179479 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/76/4337696.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_4337696
loop_
_publ_author_name
'Hattori, Yohei'
'Nishikawa, Michihiro'
'Kusamoto, Tetsuro'
'Kume, Shoko'
'Nishihara, Hiroshi'
_publ_section_title
;
 Regulation of the rate of dinucleation of a monocopper(i) complex
 containing bipyrimidine rotary units by restricted double pyrimidine
 rotation.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2831
_journal_page_last               2840
_journal_paper_doi               10.1021/ic500074c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C84 H70 B2 Cl4 Cu2 F8 N4 O2 P4'
_chemical_formula_weight         1733.82
_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'
_audit_creation_date             2012-05-29T18:05:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.533(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7259(17)
_cell_length_b                   16.573(3)
_cell_length_c                   22.259(4)
_cell_measurement_reflns_used    11549
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.008
_cell_volume                     3956.6(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        ????
;
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device
;
        Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31158
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.8385
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.762
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+2.8760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                8125
_reflns_number_total             9099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500074c_si_003.cif
_cod_data_source_block           auto
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3956.5(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4337696
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_calc_flag
_atom_site_refinement_flags
Cu01 Cu 0.002149(19) 0.160535(12) 0.539951(9) 0.01641(7) Uani 1 d .
P002 P 0.04873(4) 0.14079(3) 0.63979(2) 0.01640(10) Uani 1 d .
P003 P -0.01743(4) 0.28987(3) 0.51419(2) 0.01783(10) Uani 1 d .
Cl04 Cl 0.56973(8) 0.43632(5) 0.66403(5) 0.0686(2) Uani 1 d .
Cl05 Cl 0.41719(9) 0.54616(5) 0.73437(6) 0.0877(3) Uani 1 d .
F006 F 0.53889(13) 0.32458(9) 0.84250(7) 0.0451(4) Uani 1 d .
O007 O -0.11551(12) 0.28814(7) 0.63587(6) 0.0195(3) Uani 1 d .
F008 F 0.46919(18) 0.34220(11) 0.93833(9) 0.0646(5) Uani 1 d .
F009 F 0.35933(13) 0.39131(12) 0.86038(8) 0.0593(5) Uani 1 d .
F010 F 0.54341(15) 0.44809(11) 0.88613(10) 0.0666(6) Uani 1 d .
N011 N -0.12238(13) 0.06783(8) 0.52236(6) 0.0155(3) Uani 1 d .
N012 N 0.12525(13) 0.07182(9) 0.50441(7) 0.0160(3) Uani 1 d .
C013 C -0.05840(16) 0.17433(11) 0.69796(8) 0.0182(3) Uani 1 d .
C014 C -0.2154(2) 0.40197(13) 0.52241(10) 0.0319(5) Uani 1 d .
H014 H -0.1663 0.4294 0.5517 0.038 Uiso 1 calc R
C015 C -0.22124(17) 0.26739(11) 0.72884(9) 0.0224(4) Uani 1 d .
H015 H -0.2706 0.3139 0.721 0.027 Uiso 1 calc R
C016 C 0.20051(17) 0.17994(11) 0.66269(9) 0.0225(4) Uani 1 d .
C017 C -0.13086(16) 0.24330(11) 0.68865(8) 0.0188(3) Uani 1 d .
C018 C 0.1850(2) 0.28477(13) 0.43823(9) 0.0290(4) Uani 1 d .
H018 H 0.2012 0.2344 0.4571 0.035 Uiso 1 calc R
C019 C 0.1911(2) 0.44038(12) 0.62415(9) 0.0271(4) Uani 1 d .
H019 H 0.2603 0.4758 0.6207 0.033 Uiso 1 calc R
C020 C 0.05392(16) 0.03175(10) 0.65099(8) 0.0179(3) Uani 1 d .
C021 C 0.16380(18) -0.09498(12) 0.64439(9) 0.0250(4) Uani 1 d .
H021 H 0.2399 -0.124 0.6415 0.03 Uiso 1 calc R
C022 C -0.06012(18) -0.09440(11) 0.65096(8) 0.0213(4) Uani 1 d .
H022 H -0.1369 -0.1228 0.6526 0.026 Uiso 1 calc R
C023 C -0.24482(19) 0.29204(13) 0.45380(9) 0.0267(4) Uani 1 d .
H023 H -0.2157 0.2436 0.436 0.032 Uiso 1 calc R
C024 C 0.1352(2) 0.42873(12) 0.38020(9) 0.0318(5) Uani 1 d .
H024 H 0.1172 0.4776 0.3595 0.038 Uiso 1 calc R
C025 C 0.1400(2) 0.42527(12) 0.67982(9) 0.0272(4) Uani 1 d .
H025 H 0.1751 0.4498 0.7146 0.033 Uiso 1 calc R
C026 C -0.05921(17) -0.01077(11) 0.65320(8) 0.0191(3) Uani 1 d .
H026 H -0.1356 0.0179 0.6562 0.023 Uiso 1 calc R
C027 C 0.2689(2) 0.31498(15) 0.39663(11) 0.0356(5) Uani 1 d .
H027 H 0.343 0.2861 0.3879 0.043 Uiso 1 calc R
C028 C 0.16544(17) -0.01111(11) 0.64665(8) 0.0212(4) Uani 1 d .
H028 H 0.2425 0.017 0.6453 0.025 Uiso 1 calc R
C029 C 0.31241(16) 0.00468(11) 0.47693(8) 0.0209(4) Uani 1 d .
H029 H 0.4 0.0064 0.471 0.025 Uiso 1 calc R
C030 C 0.0520(2) 0.39931(11) 0.42262(9) 0.0267(4) Uani 1 d .
H030 H -0.0223 0.4283 0.4311 0.032 Uiso 1 calc R
C031 C -0.06826(15) -0.00131(10) 0.50481(7) 0.0145(3) Uani 1 d .
C032 C 0.07800(18) 0.32726(11) 0.45246(8) 0.0208(4) Uani 1 d .
C033 C 0.24907(16) 0.07209(11) 0.49558(8) 0.0203(4) Uani 1 d .
H033 H 0.2943 0.1206 0.5025 0.024 Uiso 1 calc R
C034 C -0.17109(18) 0.33134(11) 0.49640(8) 0.0209(4) Uani 1 d .
C035 C -0.24596(16) 0.06609(11) 0.53311(8) 0.0184(3) Uani 1 d .
C036 C 0.4339(2) 0.24207(16) 0.69202(13) 0.0450(6) Uani 1 d .
H036 H 0.5141 0.2625 0.7022 0.054 Uiso 1 calc R
C037 C -0.23880(18) 0.22275(12) 0.78075(9) 0.0251(4) Uani 1 d .
H037 H -0.3017 0.2381 0.8083 0.03 Uiso 1 calc R
C038 C -0.30775(18) 0.13992(12) 0.55712(10) 0.0267(4) Uani 1 d .
H03A H -0.2462 0.1833 0.5612 0.04 Uiso 1 calc R
H03B H -0.3435 0.128 0.5965 0.04 Uiso 1 calc R
H03C H -0.3742 0.157 0.5294 0.04 Uiso 1 calc R
C039 C -0.01134(17) 0.33803(10) 0.63417(8) 0.0193(3) Uani 1 d .
C040 C -0.16498(19) 0.15571(12) 0.79276(9) 0.0250(4) Uani 1 d .
H040 H -0.1752 0.1265 0.8291 0.03 Uiso 1 calc R
C041 C -0.3603(2) 0.32266(15) 0.43701(10) 0.0335(5) Uani 1 d .
H041 H -0.4097 0.2954 0.4078 0.04 Uiso 1 calc R
C042 C 0.03951(17) 0.35115(10) 0.57731(8) 0.0196(3) Uani 1 d .
C043 C -0.07621(18) 0.13144(11) 0.75156(8) 0.0218(4) Uani 1 d .
H043 H -0.0268 0.0851 0.7598 0.026 Uiso 1 calc R
C044 C 0.2438(2) 0.38739(13) 0.36807(9) 0.0324(5) Uani 1 d .
H044 H 0.3014 0.4087 0.3401 0.039 Uiso 1 calc R
C045 C 0.05108(18) -0.13654(11) 0.64635(9) 0.0243(4) Uani 1 d .
H045 H 0.0504 -0.1938 0.6445 0.029 Uiso 1 calc R
C046 C 0.2415(2) 0.18106(17) 0.72190(11) 0.0411(6) Uani 1 d .
H046 H 0.1896 0.1605 0.7527 0.049 Uiso 1 calc R
C047 C 0.27683(19) 0.21242(12) 0.61833(10) 0.0286(4) Uani 1 d .
H047 H 0.2485 0.2138 0.5778 0.034 Uiso 1 calc R
C048 C 0.14083(19) 0.40366(11) 0.57306(9) 0.0237(4) Uani 1 d .
H048 H 0.176 0.4145 0.5349 0.028 Uiso 1 calc R
C049 C 0.3580(3) 0.21200(19) 0.73635(13) 0.0541(8) Uani 1 d .
H049 H 0.3857 0.2125 0.777 0.065 Uiso 1 calc R
C050 C 0.03726(19) 0.37437(11) 0.68534(9) 0.0233(4) Uani 1 d .
H050 H 0.0012 0.3647 0.7235 0.028 Uiso 1 calc R
C051 C -0.4031(2) 0.39294(16) 0.46289(11) 0.0398(5) Uani 1 d .
H051 H -0.482 0.4142 0.4514 0.048 Uiso 1 calc R
C052 C 0.5011(4) 0.4555(2) 0.7349(2) 0.0763(11) Uani 1 d .
H05A H 0.4445 0.4105 0.7452 0.092 Uiso 1 calc R
H05B H 0.5674 0.4582 0.7661 0.092 Uiso 1 calc R
C053 C -0.3310(2) 0.43250(15) 0.50568(12) 0.0411(6) Uani 1 d .
H053 H -0.3609 0.4807 0.5236 0.049 Uiso 1 calc R
C054 C 0.3938(2) 0.24266(15) 0.63308(12) 0.0383(5) Uani 1 d .
H054 H 0.4461 0.2637 0.6026 0.046 Uiso 1 calc R
B055 B 0.4771(2) 0.37754(17) 0.88122(14) 0.0370(6) Uani 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 0 '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 0.006 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N011 Cu01 N012 79.56(6) . .
N011 Cu01 P003 127.30(4) . .
N012 Cu01 P003 128.67(4) . .
N011 Cu01 P002 102.20(4) . .
N012 Cu01 P002 97.52(4) . .
P003 Cu01 P002 113.900(18) . .
C016 P002 C020 106.77(8) . .
C016 P002 C013 105.07(9) . .
C020 P002 C013 102.89(8) . .
C016 P002 Cu01 113.95(7) . .
C020 P002 Cu01 106.22(6) . .
C013 P002 Cu01 120.68(6) . .
C034 P003 C032 102.70(9) . .
C034 P003 C042 104.55(8) . .
C032 P003 C042 101.73(9) . .
C034 P003 Cu01 120.04(6) . .
C032 P003 Cu01 117.85(6) . .
C042 P003 Cu01 107.80(6) . .
C039 O007 C017 116.03(13) . .
C031 N011 C035 117.45(15) . .
C031 N011 Cu01 114.08(11) . .
C035 N011 Cu01 127.96(12) . .
C031 N012 C033 115.62(15) 3_556 .
C031 N012 Cu01 112.12(11) 3_556 .
C033 N012 Cu01 131.89(12) . .
C017 C013 C043 117.43(16) . .
C017 C013 P002 119.80(14) . .
C043 C013 P002 122.71(14) . .
C053 C014 C034 120.2(2) . .
C053 C014 H014 119.9 . .
C034 C014 H014 119.9 . .
C017 C015 C037 119.08(17) . .
C017 C015 H015 120.5 . .
C037 C015 H015 120.5 . .
C046 C016 C047 118.97(19) . .
C046 C016 P002 123.10(16) . .
C047 C016 P002 117.90(15) . .
C015 C017 C013 122.17(17) . .
C015 C017 O007 118.51(16) . .
C013 C017 O007 119.27(16) . .
C032 C018 C027 120.77(19) . .
C032 C018 H018 119.6 . .
C027 C018 H018 119.6 . .
C025 C019 C048 119.92(18) . .
C025 C019 H019 120 . .
C048 C019 H019 120 . .
C028 C020 C026 119.24(16) . .
C028 C020 P002 121.32(14) . .
C026 C020 P002 118.45(13) . .
C028 C021 C045 120.25(17) . .
C028 C021 H021 119.9 . .
C045 C021 H021 119.9 . .
C045 C022 C026 120.01(18) . .
C045 C022 H022 120 . .
C026 C022 H022 120 . .
C041 C023 C034 120.88(19) . .
C041 C023 H023 119.6 . .
C034 C023 H023 119.6 . .
C044 C024 C030 120.40(19) . .
C044 C024 H024 119.8 . .
C030 C024 H024 119.8 . .
C019 C025 C050 120.58(18) . .
C019 C025 H025 119.7 . .
C050 C025 H025 119.7 . .
C022 C026 C020 120.40(17) . .
C022 C026 H026 119.8 . .
C020 C026 H026 119.8 . .
C044 C027 C018 119.6(2) . .
C044 C027 H027 120.2 . .
C018 C027 H027 120.2 . .
C021 C028 C020 120.05(17) . .
C021 C028 H028 120 . .
C020 C028 H028 120 . .
C033 C029 C035 118.73(16) . 3_556
C033 C029 H029 120.6 . .
C035 C029 H029 120.6 3_556 .
C032 C030 C024 119.7(2) . .
C032 C030 H030 120.1 . .
C024 C030 H030 120.1 . .
N012 C031 N011 126.38(15) 3_556 .
N012 C031 C031 117.09(18) 3_556 3_556
N011 C031 C031 116.53(18) . 3_556
C018 C032 C030 119.29(18) . .
C018 C032 P003 118.03(14) . .
C030 C032 P003 122.50(15) . .
N012 C033 C029 122.24(17) . .
N012 C033 H033 118.9 . .
C029 C033 H033 118.9 . .
C023 C034 C014 118.89(18) . .
C023 C034 P003 118.56(14) . .
C014 C034 P003 122.52(15) . .
N011 C035 C029 119.52(16) . 3_556
N011 C035 C038 119.09(16) . .
C029 C035 C038 121.38(16) 3_556 .
C054 C036 C049 120.3(2) . .
C054 C036 H036 119.9 . .
C049 C036 H036 119.9 . .
C015 C037 C040 120.38(18) . .
C015 C037 H037 119.8 . .
C040 C037 H037 119.8 . .
C035 C038 H03A 109.5 . .
C035 C038 H03B 109.5 . .
H03A C038 H03B 109.5 . .
C035 C038 H03C 109.5 . .
H03A C038 H03C 109.5 . .
H03B C038 H03C 109.5 . .
C050 C039 O007 122.15(17) . .
C050 C039 C042 121.93(17) . .
O007 C039 C042 115.90(16) . .
C043 C040 C037 119.88(18) . .
C043 C040 H040 120.1 . .
C037 C040 H040 120.1 . .
C051 C041 C023 119.7(2) . .
C051 C041 H041 120.1 . .
C023 C041 H041 120.1 . .
C048 C042 C039 117.91(17) . .
C048 C042 P003 123.18(15) . .
C039 C042 P003 118.49(14) . .
C040 C043 C013 120.97(18) . .
C040 C043 H043 119.5 . .
C013 C043 H043 119.5 . .
C024 C044 C027 120.1(2) . .
C024 C044 H044 119.9 . .
C027 C044 H044 119.9 . .
C022 C045 C021 120.05(18) . .
C022 C045 H045 120 . .
C021 C045 H045 120 . .
C016 C046 C049 120.2(2) . .
C016 C046 H046 119.9 . .
C049 C046 H046 119.9 . .
C054 C047 C016 120.5(2) . .
C054 C047 H047 119.8 . .
C016 C047 H047 119.8 . .
C019 C048 C042 120.81(19) . .
C019 C048 H048 119.6 . .
C042 C048 H048 119.6 . .
C036 C049 C046 120.3(2) . .
C036 C049 H049 119.8 . .
C046 C049 H049 119.8 . .
C039 C050 C025 118.83(18) . .
C039 C050 H050 120.6 . .
C025 C050 H050 120.6 . .
C041 C051 C053 120.0(2) . .
C041 C051 H051 120 . .
C053 C051 H051 120 . .
Cl05 C052 Cl04 111.4(2) . .
Cl05 C052 H05A 109.3 . .
Cl04 C052 H05A 109.3 . .
Cl05 C052 H05B 109.3 . .
Cl04 C052 H05B 109.3 . .
H05A C052 H05B 108 . .
C051 C053 C014 120.2(2) . .
C051 C053 H053 119.9 . .
C014 C053 H053 119.9 . .
C036 C054 C047 119.8(2) . .
C036 C054 H054 120.1 . .
C047 C054 H054 120.1 . .
F009 B055 F010 111.3(2) . .
F009 B055 F006 109.8(2) . .
F010 B055 F006 109.55(19) . .
F009 B055 F008 108.4(2) . .
F010 B055 F008 108.6(2) . .
F006 B055 F008 109.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 N011 2.0708(15) .
Cu01 N012 2.1331(15) .
Cu01 P003 2.2282(6) .
Cu01 P002 2.2967(6) .
P002 C016 1.8209(19) .
P002 C020 1.8250(18) .
P002 C013 1.8258(18) .
P003 C034 1.8257(19) .
P003 C032 1.829(2) .
P003 C042 1.8336(18) .
Cl04 C052 1.775(4) .
Cl05 C052 1.751(3) .
F006 B055 1.401(3) .
O007 C039 1.391(2) .
O007 C017 1.401(2) .
F008 B055 1.403(4) .
F009 B055 1.361(3) .
F010 B055 1.373(3) .
N011 C031 1.344(2) .
N011 C035 1.349(2) .
N012 C031 1.334(2) 3_556
N012 C033 1.344(2) .
C013 C017 1.397(2) .
C013 C043 1.403(3) .
C014 C053 1.387(3) .
C014 C034 1.391(3) .
C014 H014 0.95 .
C015 C017 1.384(3) .
C015 C037 1.386(3) .
C015 H015 0.95 .
C016 C046 1.386(3) .
C016 C047 1.396(3) .
C018 C032 1.386(3) .
C018 C027 1.390(3) .
C018 H018 0.95 .
C019 C025 1.383(3) .
C019 C048 1.394(3) .
C019 H019 0.95 .
C020 C028 1.395(2) .
C020 C026 1.404(3) .
C021 C028 1.391(3) .
C021 C045 1.392(3) .
C021 H021 0.95 .
C022 C045 1.387(3) .
C022 C026 1.387(3) .
C022 H022 0.95 .
C023 C041 1.387(3) .
C023 C034 1.391(3) .
C023 H023 0.95 .
C024 C044 1.380(3) .
C024 C030 1.394(3) .
C024 H024 0.95 .
C025 C050 1.394(3) .
C025 H025 0.95 .
C026 H026 0.95 .
C027 C044 1.383(3) .
C027 H027 0.95 .
C028 H028 0.95 .
C029 C033 1.374(3) .
C029 C035 1.389(3) 3_556
C029 H029 0.95 .
C030 C032 1.393(3) .
C030 H030 0.95 .
C031 N012 1.334(2) 3_556
C031 C031 1.483(3) 3_556
C033 H033 0.95 .
C035 C029 1.389(3) 3_556
C035 C038 1.493(3) .
C036 C054 1.377(4) .
C036 C049 1.378(4) .
C036 H036 0.95 .
C037 C040 1.389(3) .
C037 H037 0.95 .
C038 H03A 0.98 .
C038 H03B 0.98 .
C038 H03C 0.98 .
C039 C050 1.386(3) .
C039 C042 1.400(3) .
C040 C043 1.388(3) .
C040 H040 0.95 .
C041 C051 1.380(3) .
C041 H041 0.95 .
C042 C048 1.396(3) .
C043 H043 0.95 .
C044 H044 0.95 .
C045 H045 0.95 .
C046 C049 1.386(3) .
C046 H046 0.95 .
C047 C054 1.388(3) .
C047 H047 0.95 .
C048 H048 0.95 .
C049 H049 0.95 .
C050 H050 0.95 .
C051 C053 1.386(4) .
C051 H051 0.95 .
C052 H05A 0.99 .
C052 H05B 0.99 .
C053 H053 0.95 .
C054 H054 0.95 .
