#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179338 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323566.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_4323566
loop_
_publ_author_name
'Daniel D. LeCloux'
_publ_section_title
;
 Synthesis and Characterization of a Novel Class of Dicopper(I)
 Bis(carboxylate)-Bridged Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4035
_journal_page_last               4046
_journal_paper_doi               10.1021/ic970302a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C62 H64 N2 O8'
_chemical_formula_weight         965.15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.91550(10)
_cell_length_b                   28.7491(4)
_cell_length_c                   17.2033(2)
_cell_measurement_temperature    188(2)
_cell_volume                     5588.72(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33729
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   emperical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         12737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_obs          0.0515
_refine_ls_shift/esd_max         -0.123
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0553P)²+2.0323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1270
_refine_ls_wR_factor_obs         0.1126
_reflns_number_observed          9442
_reflns_number_total             12738
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970302a_1.cif
_cod_data_source_block           '[H2BXDK]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+2.0323P] 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^)+(0.0553P)^2^+2.0323P] 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        5588.72(11)
_cod_database_code               4323566
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O101 O 0.11733(11) 0.84496(4) 0.54186(7) 0.0337(3) Uani 1 d . .
O102 O 0.18179(11) 0.81445(4) 0.44468(7) 0.0317(3) Uani 1 d . .
O201 O 0.14698(10) 0.92339(4) 0.46965(7) 0.0302(3) Uani 1 d . .
O202 O 0.18399(10) 0.89290(4) 0.36127(7) 0.0274(2) Uani 1 d . .
O103 O -0.16548(11) 0.81584(4) 0.49926(7) 0.0348(3) Uani 1 d . .
O104 O -0.01855(11) 0.75418(4) 0.30937(7) 0.0313(3) Uani 1 d . .
O203 O -0.02506(11) 0.90227(4) 0.18912(7) 0.0306(3) Uani 1 d . .
O204 O -0.13532(10) 0.96659(4) 0.39386(7) 0.0314(3) Uani 1 d . .
N101 N -0.10138(11) 0.78205(4) 0.40217(8) 0.0222(3) Uani 1 d . .
N201 N -0.08449(11) 0.93617(4) 0.28840(8) 0.0221(3) Uani 1 d . .
C101 C 0.15047(13) 0.80996(5) 0.50538(10) 0.0248(3) Uani 1 d . .
C102 C -0.11472(13) 0.78334(5) 0.48041(9) 0.0238(3) Uani 1 d . .
C103 C -0.03227(13) 0.74958(5) 0.37542(9) 0.0224(3) Uani 1 d . .
C104 C 0.2853(2) 0.76546(7) 0.61270(11) 0.0329(4) Uani 1 d . .
C105 C 0.03512(15) 0.66689(6) 0.38362(11) 0.0279(3) Uani 1 d . .
C106 C -0.1373(2) 0.73421(7) 0.59547(10) 0.0295(4) Uani 1 d . .
C107 C 0.15643(14) 0.76329(6) 0.54869(10) 0.0253(3) Uani 1 d . .
C108 C 0.14828(14) 0.72312(6) 0.48868(10) 0.0255(3) Uani 1 d . .
C109 C 0.02199(13) 0.70983(5) 0.43407(9) 0.0233(3) Uani 1 d . .
C110 C -0.05454(14) 0.70013(6) 0.48870(10) 0.0244(3) Uani 1 d . .
C111 C -0.06162(14) 0.74333(5) 0.53852(9) 0.0239(3) Uani 1 d . .
C112 C 0.06398(14) 0.75760(6) 0.59329(10) 0.0272(3) Uani 1 d . .
C113 C 0.31581(14) 0.72523(7) 0.67191(11) 0.0341(4) Uani 1 d . .
C114 C 0.3562(2) 0.68319(8) 0.65178(13) 0.0422(5) Uani 1 d . .
C115 C 0.3771(2) 0.64549(9) 0.7052(2) 0.0540(6) Uani 1 d . .
C116 C 0.3616(2) 0.65028(9) 0.78051(15) 0.0558(6) Uani 1 d . .
C117 C 0.3246(2) 0.69231(10) 0.80261(13) 0.0526(6) Uani 1 d . .
C118 C 0.3008(2) 0.72949(8) 0.74854(12) 0.0445(5) Uani 1 d . .
C119 C -0.07603(14) 0.64778(5) 0.32216(10) 0.0267(3) Uani 1 d . .
C120 C -0.1015(2) 0.65681(6) 0.23899(11) 0.0327(4) Uani 1 d . .
C121 C -0.2013(2) 0.63870(7) 0.18128(12) 0.0386(4) Uani 1 d . .
C122 C -0.2786(2) 0.61127(7) 0.20667(12) 0.0398(4) Uani 1 d . .
C123 C -0.2546(2) 0.60132(7) 0.28899(12) 0.0376(4) Uani 1 d . .
C124 C -0.1536(2) 0.61914(6) 0.34636(11) 0.0323(4) Uani 1 d . .
C125 C -0.26354(15) 0.71909(6) 0.55354(10) 0.0304(4) Uani 1 d . .
C126 C -0.3542(2) 0.75165(9) 0.52899(15) 0.0508(5) Uani 1 d . .
C127 C -0.4700(2) 0.73831(13) 0.4917(2) 0.0691(8) Uani 1 d . .
C128 C -0.4979(2) 0.69216(13) 0.4776(2) 0.0709(9) Uani 1 d . .
C129 C -0.4106(2) 0.65928(11) 0.5019(2) 0.0658(7) Uani 1 d . .
C130 C -0.2935(2) 0.67253(8) 0.54040(14) 0.0458(5) Uani 1 d . .
C201 C 0.16952(13) 0.92806(5) 0.40543(9) 0.0219(3) Uani 1 d . .
C202 C -0.08403(13) 0.97210(5) 0.34419(9) 0.0223(3) Uani 1 d . .
C203 C -0.02254(13) 0.93633(5) 0.23086(9) 0.0231(3) Uani 1 d . .
C204 C 0.32056(14) 0.98871(6) 0.42702(11) 0.0266(3) Uani 1 d . .
C205 C 0.0445(2) 0.98553(6) 0.13478(10) 0.0285(4) Uani 1 d . .
C206 C -0.07286(15) 1.05819(6) 0.36795(11) 0.0274(3) Uani 1 d . .
C207 C 0.19045(13) 0.97578(5) 0.37435(9) 0.0215(3) Uani 1 d . .
C208 C 0.17471(14) 0.97675(6) 0.28177(10) 0.0240(3) Uani 1 d . .
C209 C 0.04442(13) 0.98064(5) 0.22465(9) 0.0231(3) Uani 1 d . .
C210 C -0.01505(14) 1.02228(5) 0.25039(10) 0.0237(3) Uani 1 d . .
C211 C -0.01619(13) 1.01627(5) 0.33824(9) 0.0226(3) Uani 1 d . .
C212 C 0.11216(14) 1.01272(6) 0.39655(10) 0.0235(3) Uani 1 d . .
C213 C 0.41949(13) 0.95574(6) 0.42731(10) 0.0279(3) Uani 1 d . .
C214 C 0.4496(2) 0.91889(7) 0.48242(11) 0.0369(4) Uani 1 d . .
C215 C 0.5453(2) 0.88976(8) 0.48454(14) 0.0498(6) Uani 1 d . .
C216 C 0.6111(2) 0.89787(9) 0.4339(2) 0.0603(7) Uani 1 d . .
C217 C 0.5820(2) 0.93469(9) 0.3791(2) 0.0549(6) Uani 1 d . .
C218 C 0.4867(2) 0.96288(7) 0.37587(13) 0.0396(4) Uani 1 d . .
C219 C -0.0758(2) 0.99345(6) 0.07243(10) 0.0305(4) Uani 1 d . .
C220 C -0.1205(2) 1.03828(7) 0.05461(12) 0.0449(5) Uani 1 d . .
C221 C -0.2317(2) 1.04620(10) -0.00066(15) 0.0626(7) Uani 1 d . .
C222 C -0.3007(2) 1.00925(11) -0.03964(14) 0.0617(7) Uani 1 d . .
C223 C -0.2573(2) 0.96446(9) -0.02369(12) 0.0523(6) Uani 1 d . .
C224 C -0.1457(2) 0.95672(7) 0.03138(11) 0.0388(4) Uani 1 d . .
C225 C -0.19334(15) 1.07342(6) 0.31402(11) 0.0306(4) Uani 1 d . .
C226 C -0.2037(2) 1.10720(8) 0.25511(14) 0.0509(6) Uani 1 d . .
C227 C -0.3131(2) 1.12361(10) 0.2075(2) 0.0692(8) Uani 1 d . .
C228 C -0.4144(2) 1.10586(11) 0.2171(2) 0.0729(8) Uani 1 d . .
C229 C -0.4058(2) 1.07258(10) 0.2763(2) 0.0700(8) Uani 1 d . .
C230 C -0.2961(2) 1.05637(8) 0.32402(15) 0.0484(5) Uani 1 d . .
C301 C -0.09950(13) 0.85964(5) 0.34554(10) 0.0229(3) Uani 1 d . .
C302 C -0.15159(13) 0.89431(5) 0.29059(9) 0.0223(3) Uani 1 d . .
C303 C -0.26449(14) 0.88889(6) 0.23509(10) 0.0278(3) Uani 1 d . .
C304 C -0.32038(15) 0.84641(6) 0.23520(11) 0.0333(4) Uani 1 d . .
C305 C -0.27036(14) 0.81029(6) 0.28898(10) 0.0290(4) Uani 1 d . .
C306 C -0.15846(13) 0.81821(5) 0.34455(9) 0.0224(3) Uani 1 d . .
C307 C -0.3234(2) 0.92713(8) 0.17646(14) 0.0400(5) Uani 1 d . .
C308 C -0.3341(2) 0.76483(8) 0.2861(2) 0.0492(6) Uani 1 d . .
H1 H 0.1247(21) 0.8721(9) 0.5154(15) 0.062(7) Uiso 1 d . .
H2 H 0.1816(21) 0.8655(9) 0.3899(14) 0.061(7) Uiso 1 d . .
H3 H 0.0730(15) 0.6418(6) 0.4248(11) 0.029(5) Uiso 1 d . .
H4 H 0.2160(15) 1.0057(6) 0.2701(10) 0.024(4) Uiso 1 d . .
H5 H -0.1366(17) 0.6906(6) 0.4535(11) 0.032(5) Uiso 1 d . .
H6 H 0.1966(14) 0.7302(6) 0.4526(10) 0.019(4) Uiso 1 d . .
H7 H 0.2138(15) 0.9487(6) 0.2638(10) 0.026(4) Uiso 1 d . .
H8 H -0.0951(16) 0.7094(7) 0.6343(11) 0.033(5) Uiso 1 d . .
H9 H 0.1804(15) 0.6952(6) 0.5222(11) 0.025(4) Uiso 1 d . .
H10 H 0.0895(15) 0.7321(6) 0.6341(11) 0.028(5) Uiso 1 d . .
H11 H -0.0962(17) 1.0256(6) 0.2141(11) 0.031(5) Uiso 1 d . .
H12 H -0.1368(16) 0.7616(7) 0.6274(11) 0.031(5) Uiso 1 d . .
H13 H 0.0582(15) 0.7862(6) 0.6224(11) 0.029(5) Uiso 1 d . .
H14 H 0.0278(15) 1.0520(6) 0.2458(10) 0.026(4) Uiso 1 d . .
H15 H -0.1365(17) 0.6104(7) 0.4059(12) 0.039(5) Uiso 1 d . .
H16 H 0.1110(14) 1.0079(6) 0.4533(11) 0.022(4) Uiso 1 d . .
H17 H 0.1492(16) 1.0431(7) 0.3940(11) 0.032(5) Uiso 1 d . .
H18 H -0.3951(19) 0.8415(7) 0.1968(12) 0.045(6) Uiso 1 d . .
H19 H 0.0982(17) 1.0122(7) 0.1338(12) 0.037(5) Uiso 1 d . .
H20 H -0.0204(15) 0.6745(6) 0.5264(11) 0.029(5) Uiso 1 d . .
H21 H 0.3406(18) 0.7665(7) 0.5812(12) 0.040(5) Uiso 1 d . .
H22 H -0.1129(17) 0.9245(7) 0.0450(12) 0.039(5) Uiso 1 d . .
H23 H -0.0183(16) 1.0845(6) 0.3721(10) 0.028(5) Uiso 1 d . .
H24 H 0.4669(17) 0.9889(7) 0.3374(13) 0.041(6) Uiso 1 d . .
H25 H -0.0477(17) 0.6759(7) 0.2210(12) 0.039(5) Uiso 1 d . .
H26 H 0.3347(16) 1.0197(7) 0.4066(11) 0.032(5) Uiso 1 d . .
H27 H 0.3186(15) 0.9920(6) 0.4840(12) 0.030(5) Uiso 1 d . .
H28 H -0.3070(19) 0.5809(8) 0.3106(13) 0.053(6) Uiso 1 d . .
H29 H 0.2939(16) 0.7957(7) 0.6452(11) 0.034(5) Uiso 1 d . .
H30 H -0.3241(21) 0.9554(9) 0.2053(15) 0.061(7) Uiso 1 d . .
H31 H 0.3716(20) 0.6797(8) 0.5987(14) 0.057(7) Uiso 1 d . .
H32 H -0.0224(17) 0.8641(6) 0.3834(11) 0.033(5) Uiso 1 d . .
H33 H -0.0749(16) 1.0505(6) 0.4239(12) 0.031(5) Uiso 1 d . .
H34 H 0.4017(18) 0.9139(7) 0.5206(13) 0.044(6) Uiso 1 d . .
H35 H 0.2738(18) 0.7600(8) 0.7652(13) 0.044(6) Uiso 1 d . .
H36 H -0.0692(19) 1.0642(8) 0.0816(13) 0.050(6) Uiso 1 d . .
H37 H -0.2145(18) 0.6452(7) 0.1239(13) 0.045(6) Uiso 1 d . .
H38 H -0.2918(19) 1.0339(8) 0.3644(13) 0.048(6) Uiso 1 d . .
H39 H -0.4055(23) 0.9204(9) 0.1463(15) 0.068(7) Uiso 1 d . .
H40 H 0.0823(15) 0.9574(6) 0.1213(10) 0.028(5) Uiso 1 d . .
H41 H -0.3486(20) 0.5984(8) 0.1664(13) 0.049(6) Uiso 1 d . .
H42 H -0.3067(21) 0.9375(9) -0.0525(15) 0.062(7) Uiso 1 d . .
H43 H 0.3998(24) 0.6157(10) 0.6875(16) 0.076(8) Uiso 1 d . .
H44 H -0.2851(24) 0.9362(9) 0.1364(17) 0.077(8) Uiso 1 d . .
H45 H -0.1320(23) 1.1215(9) 0.2485(15) 0.068(7) Uiso 1 d . .
H46 H -0.4095(28) 0.7660(10) 0.2465(19) 0.092(9) Uiso 1 d . .
H47 H 0.5592(23) 0.8655(9) 0.5195(16) 0.071(8) Uiso 1 d . .
H48 H 0.3781(21) 0.6232(9) 0.8188(15) 0.065(7) Uiso 1 d . .
H49 H -0.2339(22) 0.6507(9) 0.5574(15) 0.063(7) Uiso 1 d . .
H50 H 0.3147(22) 0.6982(9) 0.8529(16) 0.067(8) Uiso 1 d . .
H51 H -0.3346(22) 0.7855(9) 0.5364(15) 0.067(7) Uiso 1 d . .
H52 H -0.2627(26) 1.0771(11) -0.0123(17) 0.089(9) Uiso 1 d . .
H53 H -0.3754(24) 1.0135(9) -0.0778(17) 0.074(8) Uiso 1 d . .
H54 H 0.0932(16) 0.6759(6) 0.3551(11) 0.029(5) Uiso 1 d . .
H55 H -0.4239(25) 0.6257(10) 0.4953(17) 0.081(9) Uiso 1 d . .
H56 H -0.3432(26) 0.7583(10) 0.3375(19) 0.087(10) Uiso 1 d . .
H57 H 0.6200(23) 0.9416(9) 0.3446(15) 0.063(7) Uiso 1 d . .
H58 H 0.6767(26) 0.8803(10) 0.4323(17) 0.084(9) Uiso 1 d . .
H59 H -0.4904(26) 1.1171(10) 0.1855(17) 0.085(9) Uiso 1 d . .
H60 H -0.4794(27) 1.0603(10) 0.2849(17) 0.091(9) Uiso 1 d . .
H61 H -0.5818(25) 0.6821(10) 0.4497(17) 0.082(8) Uiso 1 d . .
H62 H -0.3166(24) 1.1479(10) 0.1675(17) 0.084(9) Uiso 1 d . .
H63 H -0.5300(29) 0.7617(11) 0.4735(19) 0.095(10) Uiso 1 d . .
H64 H -0.2892(29) 0.7388(12) 0.2760(19) 0.101(11) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C101 O101 O201 108.86(10) . . ?
C101 O102 O202 127.19(11) . . ?
C201 O201 O101 128.04(10) . . ?
C201 O202 O102 108.32(10) . . ?
C102 N101 C103 125.70(13) . . ?
C102 N101 C306 117.73(12) . . ?
C103 N101 C306 116.51(12) . . ?
C202 N201 C203 125.88(13) . . ?
C202 N201 C302 118.25(12) . . ?
C203 N201 C302 115.85(12) . . ?
O102 C101 O101 123.21(15) . . ?
O102 C101 C107 122.06(14) . . ?
O101 C101 C107 114.56(14) . . ?
O103 C102 N101 119.64(14) . . ?
O103 C102 C111 123.04(14) . . ?
N101 C102 C111 117.31(13) . . ?
O104 C103 N101 120.07(14) . . ?
O104 C103 C109 123.36(14) . . ?
N101 C103 C109 116.57(13) . . ?
C113 C104 C107 114.36(14) . . ?
C119 C105 C109 117.44(13) . . ?
C125 C106 C111 115.95(14) . . ?
C101 C107 C108 110.55(13) . . ?
C101 C107 C112 114.05(13) . . ?
C108 C107 C112 110.72(13) . . ?
C101 C107 C104 100.94(12) . . ?
C108 C107 C104 109.81(14) . . ?
C112 C107 C104 110.35(13) . . ?
C107 C108 C109 115.90(13) . . ?
C103 C109 C110 109.45(12) . . ?
C103 C109 C105 108.91(13) . . ?
C110 C109 C105 112.71(13) . . ?
C103 C109 C108 110.05(12) . . ?
C110 C109 C108 109.06(13) . . ?
C105 C109 C108 106.61(12) . . ?
C111 C110 C109 110.29(13) . . ?
C102 C111 C110 109.35(13) . . ?
C102 C111 C112 108.60(13) . . ?
C110 C111 C112 110.01(13) . . ?
C102 C111 C106 109.79(13) . . ?
C110 C111 C106 111.35(13) . . ?
C112 C111 C106 107.69(13) . . ?
C107 C112 C111 115.54(13) . . ?
C114 C113 C118 118.2(2) . . ?
C114 C113 C104 121.9(2) . . ?
C118 C113 C104 119.8(2) . . ?
C113 C114 C115 121.2(2) . . ?
C116 C115 C114 119.8(2) . . ?
C115 C116 C117 119.9(2) . . ?
C116 C117 C118 120.3(2) . . ?
C117 C118 C113 120.5(2) . . ?
C120 C119 C124 117.9(2) . . ?
C120 C119 C105 120.6(2) . . ?
C124 C119 C105 121.4(2) . . ?
C121 C120 C119 121.7(2) . . ?
C122 C121 C120 119.6(2) . . ?
C123 C122 C121 119.9(2) . . ?
C122 C123 C124 120.1(2) . . ?
C123 C124 C119 120.8(2) . . ?
C130 C125 C126 117.8(2) . . ?
C130 C125 C106 121.4(2) . . ?
C126 C125 C106 120.8(2) . . ?
C127 C126 C125 121.4(2) . . ?
C128 C127 C126 120.2(3) . . ?
C129 C128 C127 119.7(2) . . ?
C128 C129 C130 120.3(3) . . ?
C125 C130 C129 120.6(2) . . ?
O201 C201 O202 123.09(14) . . ?
O201 C201 C207 121.57(13) . . ?
O202 C201 C207 115.23(13) . . ?
O204 C202 N201 119.48(14) . . ?
O204 C202 C211 123.63(14) . . ?
N201 C202 C211 116.88(12) . . ?
O203 C203 N201 119.63(14) . . ?
O203 C203 C209 123.37(14) . . ?
N201 C203 C209 117.00(13) . . ?
C213 C204 C207 118.63(13) . . ?
C219 C205 C209 114.86(14) . . ?
C225 C206 C211 117.00(14) . . ?
C201 C207 C212 110.80(12) . . ?
C201 C207 C208 113.53(12) . . ?
C212 C207 C208 111.02(12) . . ?
C201 C207 C204 104.61(12) . . ?
C212 C207 C204 104.97(12) . . ?
C208 C207 C204 111.42(12) . . ?
C207 C208 C209 115.03(12) . . ?
C203 C209 C210 109.48(12) . . ?
C203 C209 C205 108.13(13) . . ?
C210 C209 C205 111.38(13) . . ?
C203 C209 C208 109.59(12) . . ?
C210 C209 C208 109.58(13) . . ?
C205 C209 C208 108.64(12) . . ?
C211 C210 C209 110.45(12) . . ?
C210 C211 C202 109.39(13) . . ?
C210 C211 C212 109.44(12) . . ?
C202 C211 C212 109.77(12) . . ?
C210 C211 C206 112.42(13) . . ?
C202 C211 C206 109.30(12) . . ?
C212 C211 C206 106.47(13) . . ?
C207 C212 C211 115.97(13) . . ?
C218 C213 C214 118.2(2) . . ?
C218 C213 C204 120.9(2) . . ?
C214 C213 C204 120.8(2) . . ?
C213 C214 C215 120.2(2) . . ?
C216 C215 C214 120.5(2) . . ?
C215 C216 C217 119.6(2) . . ?
C218 C217 C216 120.0(2) . . ?
C217 C218 C213 121.5(2) . . ?
C224 C219 C220 117.8(2) . . ?
C224 C219 C205 121.8(2) . . ?
C220 C219 C205 120.4(2) . . ?
C221 C220 C219 121.3(2) . . ?
C222 C221 C220 120.0(2) . . ?
C221 C222 C223 119.5(2) . . ?
C222 C223 C224 120.2(2) . . ?
C223 C224 C219 121.0(2) . . ?
C230 C225 C226 117.7(2) . . ?
C230 C225 C206 122.0(2) . . ?
C226 C225 C206 120.2(2) . . ?
C225 C226 C227 121.5(2) . . ?
C228 C227 C226 120.1(2) . . ?
C227 C228 C229 119.2(2) . . ?
C228 C229 C230 120.4(2) . . ?
C225 C230 C229 121.0(2) . . ?
C302 C301 C306 119.92(14) . . ?
C301 C302 C303 121.16(14) . . ?
C301 C302 N201 119.03(13) . . ?
C303 C302 N201 119.75(14) . . ?
C302 C303 C304 117.19(15) . . ?
C302 C303 C307 121.5(2) . . ?
C304 C303 C307 121.3(2) . . ?
C303 C304 C305 123.4(2) . . ?
C306 C305 C304 116.71(15) . . ?
C306 C305 C308 121.9(2) . . ?
C304 C305 C308 121.4(2) . . ?
C301 C306 C305 121.53(14) . . ?
C301 C306 N101 118.97(13) . . ?
C305 C306 N101 119.50(14) . . ?
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
O101 C101 1.311(2) . ?
O101 O201 2.651(2) . ?
O102 C101 1.222(2) . ?
O102 O202 2.678(2) . ?
O201 C201 1.224(2) . ?
O202 C201 1.308(2) . ?
O103 C102 1.212(2) . ?
O104 C103 1.205(2) . ?
O203 C203 1.209(2) . ?
O204 C202 1.208(2) . ?
N101 C102 1.405(2) . ?
N101 C103 1.415(2) . ?
N101 C306 1.449(2) . ?
N201 C202 1.409(2) . ?
N201 C203 1.410(2) . ?
N201 C302 1.452(2) . ?
C101 C107 1.525(2) . ?
C102 C111 1.524(2) . ?
C103 C109 1.526(2) . ?
C104 C113 1.507(2) . ?
C104 C107 1.582(2) . ?
C105 C119 1.512(2) . ?
C105 C109 1.545(2) . ?
C106 C125 1.511(2) . ?
C106 C111 1.550(2) . ?
C107 C108 1.531(2) . ?
C107 C112 1.538(2) . ?
C108 C109 1.548(2) . ?
C109 C110 1.528(2) . ?
C110 C111 1.526(2) . ?
C111 C112 1.550(2) . ?
C113 C114 1.385(3) . ?
C113 C118 1.391(3) . ?
C114 C115 1.392(3) . ?
C115 C116 1.371(3) . ?
C116 C117 1.381(4) . ?
C117 C118 1.386(3) . ?
C119 C120 1.390(2) . ?
C119 C124 1.396(2) . ?
C120 C121 1.386(3) . ?
C121 C122 1.385(3) . ?
C122 C123 1.383(3) . ?
C123 C124 1.390(3) . ?
C125 C130 1.385(3) . ?
C125 C126 1.390(3) . ?
C126 C127 1.378(3) . ?
C127 C128 1.370(4) . ?
C128 C129 1.369(4) . ?
C129 C130 1.395(3) . ?
C201 C207 1.521(2) . ?
C202 C211 1.526(2) . ?
C203 C209 1.525(2) . ?
C204 C213 1.511(2) . ?
C204 C207 1.572(2) . ?
C205 C219 1.511(2) . ?
C205 C209 1.553(2) . ?
C206 C225 1.506(2) . ?
C206 C211 1.546(2) . ?
C207 C212 1.540(2) . ?
C207 C208 1.544(2) . ?
C208 C209 1.556(2) . ?
C209 C210 1.527(2) . ?
C210 C211 1.526(2) . ?
C211 C212 1.543(2) . ?
C213 C218 1.385(3) . ?
C213 C214 1.391(3) . ?
C214 C215 1.405(3) . ?
C215 C216 1.364(4) . ?
C216 C217 1.387(4) . ?
C217 C218 1.381(3) . ?
C219 C224 1.391(3) . ?
C219 C220 1.391(3) . ?
C220 C221 1.383(3) . ?
C221 C222 1.380(4) . ?
C222 C223 1.382(4) . ?
C223 C224 1.385(3) . ?
C225 C230 1.379(3) . ?
C225 C226 1.381(3) . ?
C226 C227 1.384(3) . ?
C227 C228 1.369(4) . ?
C228 C229 1.377(4) . ?
C229 C230 1.386(3) . ?
C301 C302 1.378(2) . ?
C301 C306 1.380(2) . ?
C302 C303 1.389(2) . ?
C303 C304 1.391(2) . ?
C303 C307 1.506(2) . ?
C304 C305 1.393(2) . ?
C305 C306 1.391(2) . ?
C305 C308 1.504(3) . ?
