#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:32:37 +0100 (vie 25 de mar de 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009191.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_7009191
loop_
_publ_author_name
'Chowdhury, Shubhamoy'
'Patra, Goutam K.'
'Drew, Michael G. B.'
'Chattopadhyay, Nitin'
'Datta, Dipankar'
_publ_section_title
;
 New photoluminescent CuIN4 chromophores. Stabilisation of copper(I) by
 unconjugated diimines
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              235
_journal_paper_doi               10.1039/a909224b
_journal_year                    2000
_chemical_formula_sum            'C56 H48 Cl Cu N4 O4'
_chemical_formula_weight         939.97
_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                 91.579(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.446(17)
_cell_length_b                   13.270(15)
_cell_length_c                   23.70(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_volume                     4856(10)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13972
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0602P)²+3.4417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                4842
_reflns_number_total             8013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909224b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+3.4417P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+3.4417P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4856(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7009191
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25940(4) 0.89351(5) 0.76328(3) 0.0465(2) Uani 1 d . . .
N11 N 0.1967(3) 0.8066(3) 0.81857(16) 0.0418(10) Uani 1 d . . .
C12 C 0.1445(4) 0.7311(5) 0.7862(2) 0.0725(19) Uani 1 d . . .
H12A H 0.1776 0.6693 0.7839 0.087 Uiso 1 calc R . .
H12B H 0.0926 0.7163 0.8069 0.087 Uiso 1 calc R . .
C13 C 0.1200(4) 0.7619(5) 0.7312(3) 0.0726(19) Uani 1 d . . .
H13A H 0.0768 0.8147 0.7334 0.087 Uiso 1 calc R . .
H13B H 0.0939 0.7054 0.7111 0.087 Uiso 1 calc R . .
N14 N 0.1949(3) 0.7999(3) 0.69908(17) 0.0496(11) Uani 1 d . . .
C15 C 0.1980(3) 0.7902(4) 0.6455(2) 0.0436(13) Uani 1 d . . .
C41 C 0.2766(3) 0.8257(4) 0.6163(2) 0.0443(13) Uani 1 d . . .
C42 C 0.2662(4) 0.8734(5) 0.5628(2) 0.0671(17) Uani 1 d . . .
H42 H 0.2113 0.8816 0.5463 0.081 Uiso 1 calc R . .
C43 C 0.3401(5) 0.9080(5) 0.5354(3) 0.080(2) Uani 1 d . . .
H43 H 0.3345 0.9424 0.5013 0.096 Uiso 1 calc R . .
C44 C 0.4201(5) 0.8905(6) 0.5592(3) 0.088(2) Uani 1 d . . .
H44 H 0.4689 0.9121 0.5405 0.106 Uiso 1 calc R . .
C45 C 0.4302(5) 0.8417(6) 0.6101(3) 0.081(2) Uani 1 d . . .
H45 H 0.4851 0.8287 0.6256 0.097 Uiso 1 calc R . .
C46 C 0.3575(4) 0.8128(5) 0.6376(3) 0.0636(16) Uani 1 d . . .
H46 H 0.3643 0.7826 0.6728 0.076 Uiso 1 calc R . .
C10 C 0.2071(3) 0.7922(4) 0.8719(2) 0.0379(12) Uani 1 d . . .
C51 C 0.2614(3) 0.8624(4) 0.90657(19) 0.0438(13) Uani 1 d . . .
C52 C 0.3143(4) 0.8217(5) 0.9503(2) 0.0643(17) Uani 1 d . . .
H52 H 0.3148 0.7529 0.9575 0.077 Uiso 1 calc R . .
C53 C 0.3666(5) 0.8887(7) 0.9828(3) 0.092(2) Uani 1 d . . .
H53 H 0.4026 0.8629 1.0114 0.110 Uiso 1 calc R . .
C54 C 0.3658(5) 0.9883(7) 0.9735(3) 0.096(2) Uani 1 d . . .
H54 H 0.3995 1.0310 0.9961 0.115 Uiso 1 calc R . .
C55 C 0.3145(6) 1.0266(6) 0.9304(3) 0.094(2) Uani 1 d . . .
H55 H 0.3154 1.0955 0.9234 0.113 Uiso 1 calc R . .
C56 C 0.2612(4) 0.9653(5) 0.8968(3) 0.0714(18) Uani 1 d . . .
H56 H 0.2261 0.9929 0.8683 0.086 Uiso 1 calc R . .
C61 C 0.1643(4) 0.7056(4) 0.9026(2) 0.0458(13) Uani 1 d . . .
C62 C 0.2017(4) 0.6101(5) 0.9025(2) 0.0637(16) Uani 1 d . . .
H62 H 0.2533 0.5997 0.8840 0.076 Uiso 1 calc R . .
C63 C 0.1623(5) 0.5307(5) 0.9298(3) 0.0748(19) Uani 1 d . . .
H63 H 0.1869 0.4667 0.9295 0.090 Uiso 1 calc R . .
C64 C 0.0878(5) 0.5471(6) 0.9566(3) 0.080(2) Uani 1 d . . .
H64 H 0.0618 0.4943 0.9756 0.096 Uiso 1 calc R . .
C65 C 0.0495(4) 0.6412(5) 0.9563(3) 0.0725(18) Uani 1 d . . .
H65 H -0.0029 0.6505 0.9739 0.087 Uiso 1 calc R . .
C66 C 0.0884(4) 0.7219(5) 0.9299(2) 0.0619(16) Uani 1 d . . .
H66 H 0.0637 0.7858 0.9308 0.074 Uiso 1 calc R . .
N21 N 0.2507(3) 1.0318(3) 0.72357(15) 0.0381(10) Uani 1 d . . .
C22 C 0.3407(3) 1.0590(4) 0.7104(2) 0.0485(14) Uani 1 d . . .
H22A H 0.3442 1.1302 0.7015 0.058 Uiso 1 calc R . .
H22B H 0.3594 1.0210 0.6780 0.058 Uiso 1 calc R . .
C23 C 0.3984(4) 1.0353(4) 0.7611(2) 0.0503(14) Uani 1 d . . .
H23A H 0.4583 1.0484 0.7521 0.060 Uiso 1 calc R . .
H23B H 0.3834 1.0788 0.7923 0.060 Uiso 1 calc R . .
N24 N 0.3890(3) 0.9288(3) 0.77822(15) 0.0401(10) Uani 1 d . . .
C25 C 0.4532(3) 0.8813(4) 0.80229(18) 0.0396(12) Uani 1 d . . .
C20 C 0.1851(3) 1.0762(4) 0.7004(2) 0.0405(12) Uani 1 d . . .
C81 C 0.5409(3) 0.9276(4) 0.8127(2) 0.0444(13) Uani 1 d . . .
C82 C 0.5533(4) 1.0064(5) 0.8500(2) 0.0624(16) Uani 1 d . . .
H82 H 0.5064 1.0345 0.8681 0.075 Uiso 1 calc R . .
C84 C 0.7042(5) 1.0028(5) 0.8348(3) 0.0760(19) Uani 1 d . . .
H84 H 0.7595 1.0278 0.8426 0.091 Uiso 1 calc R . .
C83 C 0.6370(4) 1.0437(5) 0.8603(3) 0.0702(18) Uani 1 d . . .
H83 H 0.6458 1.0974 0.8851 0.084 Uiso 1 calc R . .
C85 C 0.6940(4) 0.9247(5) 0.7973(3) 0.0724(19) Uani 1 d . . .
H85 H 0.7411 0.8967 0.7793 0.087 Uiso 1 calc R . .
C86 C 0.6117(4) 0.8898(4) 0.7874(2) 0.0565(14) Uani 1 d . . .
H86 H 0.6037 0.8371 0.7619 0.068 Uiso 1 calc R . .
C71 C 0.4454(3) 0.7750(4) 0.8203(2) 0.0389(12) Uani 1 d . . .
C72 C 0.4946(4) 0.7416(5) 0.8664(2) 0.0598(16) Uani 1 d . . .
H72 H 0.5326 0.7861 0.8846 0.072 Uiso 1 calc R . .
C73 C 0.4886(4) 0.6431(5) 0.8860(3) 0.0771(19) Uani 1 d . . .
H73 H 0.5211 0.6230 0.9177 0.093 Uiso 1 calc R . .
C74 C 0.4349(4) 0.5758(5) 0.8587(3) 0.0679(18) Uani 1 d . . .
H74 H 0.4317 0.5094 0.8711 0.081 Uiso 1 calc R . .
C75 C 0.3853(4) 0.6075(5) 0.8124(3) 0.0642(16) Uani 1 d . . .
H75 H 0.3478 0.5627 0.7940 0.077 Uiso 1 calc R . .
C76 C 0.3917(3) 0.7073(4) 0.7933(2) 0.0492(14) Uani 1 d . . .
H76 H 0.3590 0.7277 0.7618 0.059 Uiso 1 calc R . .
C101 C 0.1880(4) 1.1512(4) 0.6537(2) 0.0501(14) Uani 1 d . . .
C102 C 0.2342(4) 1.1348(5) 0.6067(3) 0.0708(18) Uani 1 d . . .
H102 H 0.2660 1.0756 0.6037 0.085 Uiso 1 calc R . .
C103 C 0.2350(5) 1.2055(6) 0.5618(3) 0.093(2) Uani 1 d . . .
H103 H 0.2683 1.1945 0.5303 0.112 Uiso 1 calc R . .
C104 C 0.1854(6) 1.2905(6) 0.5664(4) 0.096(2) Uani 1 d . . .
H104 H 0.1842 1.3372 0.5372 0.115 Uiso 1 calc R . .
C105 C 0.1375(5) 1.3080(5) 0.6132(3) 0.088(2) Uani 1 d . . .
H105 H 0.1047 1.3666 0.6155 0.105 Uiso 1 calc R . .
C106 C 0.1375(4) 1.2401(4) 0.6565(3) 0.0618(16) Uani 1 d . . .
H106 H 0.1042 1.2523 0.6878 0.074 Uiso 1 calc R . .
C91 C 0.0985(3) 1.0469(4) 0.7215(2) 0.0400(12) Uani 1 d . . .
C92 C 0.0314(4) 1.0180(4) 0.6852(3) 0.0597(16) Uani 1 d . . .
H92 H 0.0381 1.0225 0.6464 0.072 Uiso 1 calc R . .
C93 C -0.0462(4) 0.9823(5) 0.7062(3) 0.0647(17) Uani 1 d . . .
H93 H -0.0896 0.9594 0.6814 0.078 Uiso 1 calc R . .
C94 C -0.0586(4) 0.9809(5) 0.7620(3) 0.0750(19) Uani 1 d . . .
H94 H -0.1107 0.9575 0.7759 0.090 Uiso 1 calc R . .
C95 C 0.0052(5) 1.0137(5) 0.7984(3) 0.0765(19) Uani 1 d . . .
H95 H -0.0044 1.0136 0.8370 0.092 Uiso 1 calc R . .
C96 C 0.0841(4) 1.0472(4) 0.7792(2) 0.0573(15) Uani 1 d . . .
H96 H 0.1269 1.0696 0.8046 0.069 Uiso 1 calc R . .
C31 C 0.1286(4) 0.7390(4) 0.6099(2) 0.0498(14) Uani 1 d . . .
C32 C 0.0427(4) 0.7624(5) 0.6126(2) 0.0653(17) Uani 1 d . . .
H32 H 0.0256 0.8143 0.6362 0.078 Uiso 1 calc R . .
C33 C -0.0206(4) 0.7094(6) 0.5804(3) 0.0755(19) Uani 1 d . . .
H33 H -0.0789 0.7265 0.5820 0.091 Uiso 1 calc R . .
C34 C 0.0907(5) 0.6085(5) 0.5424(2) 0.0684(17) Uani 1 d . . .
H34 H 0.1076 0.5564 0.5189 0.082 Uiso 1 calc R . .
C35 C 0.1522(4) 0.6624(4) 0.5732(2) 0.0558(15) Uani 1 d . . .
H35 H 0.2105 0.6471 0.5694 0.067 Uiso 1 calc R . .
C36 C 0.0063(5) 0.6318(5) 0.5466(3) 0.080(2) Uani 1 d . . .
H36 H -0.0348 0.5945 0.5262 0.096 Uiso 1 calc R . .
Cl2 Cl 0.27773(18) 1.29558(18) 0.85704(12) 0.1032(7) Uani 1 d . . .
O91 O 0.2292(12) 1.2408(13) 0.8221(8) 0.387(10) Uani 1 d . . .
O92 O 0.3583(6) 1.2595(8) 0.8474(4) 0.220(4) Uani 1 d . . .
O93 O 0.2511(7) 1.2792(6) 0.9102(4) 0.205(4) Uani 1 d . . .
O94 O 0.2645(6) 1.3923(6) 0.8362(3) 0.187(3) 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 0.0000 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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
N11 Cu1 N21 141.14(17) . . ?
N11 Cu1 N24 119.81(16) . . ?
N21 Cu1 N24 85.85(16) . . ?
N11 Cu1 N14 84.80(17) . . ?
N21 Cu1 N14 99.51(17) . . ?
N24 Cu1 N14 131.77(16) . . ?
C10 N11 C12 117.3(4) . . ?
C10 N11 Cu1 132.5(3) . . ?
C12 N11 Cu1 108.3(3) . . ?
C13 C12 N11 114.2(5) . . ?
C12 C13 N14 112.3(5) . . ?
C15 N14 C13 121.6(4) . . ?
C15 N14 Cu1 136.1(3) . . ?
C13 N14 Cu1 100.5(3) . . ?
N14 C15 C41 118.8(4) . . ?
N14 C15 C31 123.7(5) . . ?
C41 C15 C31 117.3(4) . . ?
C46 C41 C42 118.1(5) . . ?
C46 C41 C15 123.1(5) . . ?
C42 C41 C15 118.7(5) . . ?
C43 C42 C41 119.0(6) . . ?
C44 C43 C42 119.4(7) . . ?
C43 C44 C45 121.5(7) . . ?
C46 C45 C44 118.3(7) . . ?
C41 C46 C45 123.6(6) . . ?
N11 C10 C51 120.3(4) . . ?
N11 C10 C61 122.6(4) . . ?
C51 C10 C61 117.1(4) . . ?
C56 C51 C52 120.0(5) . . ?
C56 C51 C10 121.8(5) . . ?
C52 C51 C10 118.2(5) . . ?
C51 C52 C53 118.1(6) . . ?
C54 C53 C52 121.8(7) . . ?
C53 C54 C55 119.3(7) . . ?
C54 C55 C56 122.0(7) . . ?
C51 C56 C55 118.8(6) . . ?
C66 C61 C62 120.3(5) . . ?
C66 C61 C10 119.7(5) . . ?
C62 C61 C10 120.0(5) . . ?
C63 C62 C61 120.2(6) . . ?
C64 C63 C62 119.3(7) . . ?
C63 C64 C65 121.0(6) . . ?
C64 C65 C66 120.7(6) . . ?
C61 C66 C65 118.5(6) . . ?
C20 N21 C22 122.3(4) . . ?
C20 N21 Cu1 130.1(4) . . ?
C22 N21 Cu1 105.3(3) . . ?
N21 C22 C23 108.6(4) . . ?
N24 C23 C22 110.9(4) . . ?
C25 N24 C23 120.4(4) . . ?
C25 N24 Cu1 133.5(4) . . ?
C23 N24 Cu1 105.7(3) . . ?
N24 C25 C71 121.6(5) . . ?
N24 C25 C81 123.4(5) . . ?
C71 C25 C81 115.0(4) . . ?
N21 C20 C101 125.9(5) . . ?
N21 C20 C91 116.2(4) . . ?
C101 C20 C91 117.9(4) . . ?
C86 C81 C82 117.7(5) . . ?
C86 C81 C25 120.7(5) . . ?
C82 C81 C25 121.6(5) . . ?
C81 C82 C83 119.4(6) . . ?
C83 C84 C85 121.8(7) . . ?
C84 C83 C82 120.2(6) . . ?
C86 C85 C84 117.1(6) . . ?
C81 C86 C85 123.8(6) . . ?
C76 C71 C72 118.0(5) . . ?
C76 C71 C25 123.0(4) . . ?
C72 C71 C25 119.0(5) . . ?
C71 C72 C73 121.7(6) . . ?
C74 C73 C72 119.9(6) . . ?
C73 C74 C75 119.4(6) . . ?
C74 C75 C76 120.0(6) . . ?
C71 C76 C75 121.1(5) . . ?
C102 C101 C106 118.2(5) . . ?
C102 C101 C20 122.0(5) . . ?
C106 C101 C20 119.6(5) . . ?
C101 C102 C103 121.7(6) . . ?
C104 C103 C102 118.0(7) . . ?
C103 C104 C105 121.3(7) . . ?
C106 C105 C104 120.5(7) . . ?
C105 C106 C101 120.3(6) . . ?
C92 C91 C96 118.4(5) . . ?
C92 C91 C20 121.7(5) . . ?
C96 C91 C20 119.8(5) . . ?
C91 C92 C93 120.6(6) . . ?
C94 C93 C92 120.3(6) . . ?
C93 C94 C95 119.9(7) . . ?
C94 C95 C96 121.5(7) . . ?
C95 C96 C91 119.1(6) . . ?
C32 C31 C35 117.8(5) . . ?
C32 C31 C15 123.2(5) . . ?
C35 C31 C15 118.9(5) . . ?
C31 C32 C33 121.4(6) . . ?
C36 C33 C32 118.2(7) . . ?
C36 C34 C35 119.7(6) . . ?
C34 C35 C31 121.3(6) . . ?
C34 C36 C33 121.5(6) . . ?
O91 Cl2 O93 108.3(9) . . ?
O91 Cl2 O92 102.0(10) . . ?
O93 Cl2 O92 113.7(6) . . ?
O91 Cl2 O94 102.1(9) . . ?
O93 Cl2 O94 115.8(5) . . ?
O92 Cl2 O94 113.1(6) . . ?
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
Cu1 N11 2.014(4) . ?
Cu1 N21 2.065(4) . ?
Cu1 N24 2.077(5) . ?
Cu1 N14 2.183(4) . ?
N11 C10 1.284(6) . ?
N11 C12 1.486(7) . ?
C12 C13 1.408(8) . ?
C13 N14 1.491(7) . ?
N14 C15 1.279(6) . ?
C15 C41 1.489(7) . ?
C15 C31 1.507(7) . ?
C41 C46 1.345(7) . ?
C41 C42 1.422(7) . ?
C42 C43 1.407(9) . ?
C43 C44 1.364(9) . ?
C44 C45 1.376(9) . ?
C45 C46 1.368(9) . ?
C10 C51 1.486(7) . ?
C10 C61 1.521(7) . ?
C51 C56 1.385(8) . ?
C51 C52 1.408(7) . ?
C52 C53 1.416(9) . ?
C53 C54 1.339(10) . ?
C54 C55 1.374(10) . ?
C55 C56 1.391(9) . ?
C61 C66 1.372(7) . ?
C61 C62 1.392(8) . ?
C62 C63 1.387(8) . ?
C63 C64 1.347(9) . ?
C64 C65 1.382(9) . ?
C65 C66 1.385(8) . ?
N21 C20 1.282(6) . ?
N21 C22 1.479(6) . ?
C22 C23 1.510(7) . ?
C23 N24 1.478(6) . ?
N24 C25 1.294(6) . ?
C25 C71 1.479(7) . ?
C25 C81 1.502(7) . ?
C20 C101 1.490(7) . ?
C20 C91 1.493(7) . ?
C81 C86 1.357(7) . ?
C81 C82 1.379(7) . ?
C82 C83 1.401(8) . ?
C84 C83 1.332(9) . ?
C84 C85 1.371(9) . ?
C85 C86 1.367(8) . ?
C71 C76 1.369(7) . ?
C71 C72 1.387(7) . ?
C72 C73 1.392(8) . ?
C73 C74 1.370(9) . ?
C74 C75 1.387(8) . ?
C75 C76 1.404(8) . ?
C101 C102 1.358(8) . ?
C101 C106 1.418(8) . ?
C102 C103 1.417(9) . ?
C103 C104 1.370(10) . ?
C104 C105 1.370(10) . ?
C105 C106 1.364(8) . ?
C91 C92 1.384(7) . ?
C91 C96 1.392(7) . ?
C92 C93 1.393(8) . ?
C93 C94 1.343(8) . ?
C94 C95 1.363(9) . ?
C95 C96 1.386(8) . ?
C31 C32 1.366(8) . ?
C31 C35 1.392(7) . ?
C32 C33 1.411(8) . ?
C33 C36 1.376(9) . ?
C34 C36 1.347(9) . ?
C34 C35 1.381(8) . ?
Cl2 O91 1.319(14) . ?
Cl2 O93 1.354(8) . ?
Cl2 O92 1.359(9) . ?
Cl2 O94 1.388(8) . ?
