#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304303.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_4304303
loop_
_publ_author_name
'Anja Burkhardt'
'Eike T. Spielberg'
'Helmar Görls'
'Winfried Plass'
_publ_section_title
;
Chiral Tetranuclear μ3-Alkoxo-Bridged Copper(II) Complex with 2 + 4
Cubane-Like Cu4O4 Core Framework and Ferromagnetic Ground State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2485
_journal_page_last               2493
_journal_paper_doi               10.1021/ic701777t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C85.25 H93.75 Cu4 N6.25 O26.75'
_chemical_formula_weight         1888.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.353(4)
_cell_length_b                   18.353(4)
_cell_length_c                   27.782(6)
_cell_measurement_temperature    183(2)
_cell_volume                     8848(3)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61183
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3916
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         20230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                12854
_reflns_number_total             20230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701777t-file001.cif
_cod_data_source_block           fo2751
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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_database_code               4304303
loop_
_symmetry_equiv_pos_as_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'
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
Cu1 Cu 0.66780(3) 0.81287(2) 0.165956(18) 0.02047(12) Uani 1 1 d . . .
N1 N 0.61002(18) 0.72429(16) 0.15295(12) 0.0203(7) Uani 1 1 d . . .
O11 O 0.68186(14) 0.53283(13) 0.15396(10) 0.0237(6) Uani 1 1 d . . .
O12 O 0.63389(15) 0.60071(14) 0.08830(10) 0.0278(7) Uani 1 1 d . B .
O13 O 0.75590(15) 0.74570(12) 0.17552(8) 0.0203(5) Uani 1 1 d . . .
O14 O 0.86916(15) 0.62388(15) 0.14936(11) 0.0308(7) Uani 1 1 d . . .
H14 H 0.8740 0.6629 0.1338 0.046 Uiso 1 1 calc R . .
O15 O 0.78557(15) 0.41578(13) 0.13782(10) 0.0273(7) Uani 1 1 d . . .
H15 H 0.8096 0.3805 0.1499 0.041 Uiso 1 1 calc R . .
O16 O 0.58585(15) 0.87355(14) 0.14575(11) 0.0318(7) Uani 1 1 d . . .
C101 C 0.6324(2) 0.5887(2) 0.13841(15) 0.0223(9) Uani 1 1 d . . .
H101 H 0.5785 0.5769 0.1485 0.027 Uiso 1 1 calc R . .
C102 C 0.6574(2) 0.65924(19) 0.16254(14) 0.0168(8) Uani 1 1 d . . .
H102 H 0.6556 0.6505 0.1981 0.020 Uiso 1 1 calc R . .
C103 C 0.7406(2) 0.67934(18) 0.15018(13) 0.0204(8) Uani 1 1 d . . .
H103 H 0.7457 0.6875 0.1147 0.024 Uiso 1 1 calc R . .
C104 C 0.7912(2) 0.61671(19) 0.16546(16) 0.0227(9) Uani 1 1 d . . .
H104 H 0.7904 0.6124 0.2013 0.027 Uiso 1 1 calc R . .
C105 C 0.7616(2) 0.5450(2) 0.14288(14) 0.0246(9) Uani 1 1 d . . .
H105 H 0.7688 0.5465 0.1072 0.029 Uiso 1 1 calc R . .
C106 C 0.8042(2) 0.4807(2) 0.16327(16) 0.0259(10) Uani 1 1 d . . .
H10A H 0.8603 0.4896 0.1612 0.031 Uiso 1 1 calc R . .
H10B H 0.7905 0.4748 0.1976 0.031 Uiso 1 1 calc R . .
C107 C 0.6043(2) 0.5402(2) 0.06035(16) 0.0358(11) Uani 1 1 d . . .
H10C H 0.6261 0.4940 0.0728 0.043 Uiso 1 1 calc R A 1
H10D H 0.6205 0.5456 0.0264 0.043 Uiso 1 1 calc R A 1
C108 C 0.5181(3) 0.5376(6) 0.0631(3) 0.043(4) Uiso 0.61(3) 1 d PG B 1
C109 C 0.4842(6) 0.4908(8) 0.0963(3) 0.068(4) Uiso 0.61(3) 1 d PG B 1
H109 H 0.5155 0.4609 0.1162 0.082 Uiso 0.61(3) 1 calc PR B 1
C110 C 0.4044(6) 0.4879(11) 0.1004(3) 0.082(4) Uiso 0.61(3) 1 d PG B 1
H110 H 0.3813 0.4560 0.1231 0.098 Uiso 0.61(3) 1 calc PR B 1
C111 C 0.3586(4) 0.5317(9) 0.0713(4) 0.094(4) Uiso 0.61(3) 1 d PG B 1
H111 H 0.3041 0.5297 0.0741 0.113 Uiso 0.61(3) 1 calc PR B 1
C112 C 0.3925(4) 0.5784(5) 0.0381(5) 0.080(4) Uiso 0.61(3) 1 d PG B 1
H112 H 0.3612 0.6083 0.0182 0.095 Uiso 0.61(3) 1 calc PR B 1
C113 C 0.4723(5) 0.5813(4) 0.0340(4) 0.054(3) Uiso 0.61(3) 1 d PG B 1
H113 H 0.4954 0.6133 0.0113 0.064 Uiso 0.61(3) 1 calc PR B 1
C508 C 0.5209(4) 0.5270(7) 0.0660(4) 0.029(5) Uiso 0.39(3) 1 d PG B 2
C509 C 0.4949(5) 0.4665(9) 0.0913(4) 0.037(4) Uiso 0.39(3) 1 d PG B 2
H509 H 0.5308 0.4323 0.1039 0.045 Uiso 0.39(3) 1 calc PR B 2
C510 C 0.4164(6) 0.4559(10) 0.0983(4) 0.046(5) Uiso 0.39(3) 1 d PG B 2
H510 H 0.3986 0.4146 0.1156 0.055 Uiso 0.39(3) 1 calc PR B 2
C511 C 0.3638(4) 0.5059(9) 0.0799(5) 0.045(5) Uiso 0.39(3) 1 d PG B 2
H511 H 0.3102 0.4987 0.0846 0.054 Uiso 0.39(3) 1 calc PR B 2
C512 C 0.3899(5) 0.5664(6) 0.0546(7) 0.050(5) Uiso 0.39(3) 1 d PG B 2
H512 H 0.3540 0.6005 0.0420 0.059 Uiso 0.39(3) 1 calc PR B 2
C513 C 0.4684(6) 0.5769(5) 0.0476(6) 0.043(4) Uiso 0.39(3) 1 d PG B 2
H513 H 0.4862 0.6183 0.0303 0.052 Uiso 0.39(3) 1 calc PR B 2
C114 C 0.5405(2) 0.7203(2) 0.13686(14) 0.0221(9) Uani 1 1 d . . .
H114 H 0.5198 0.6730 0.1316 0.027 Uiso 1 1 calc R . .
C115 C 0.4919(2) 0.7813(2) 0.12627(15) 0.0232(10) Uani 1 1 d . . .
C116 C 0.4172(2) 0.7663(2) 0.10918(17) 0.0323(11) Uani 1 1 d . . .
H116 H 0.4011 0.7171 0.1061 0.039 Uiso 1 1 calc R . .
C117 C 0.3679(2) 0.8198(3) 0.09712(18) 0.0363(12) Uani 1 1 d . . .
H117 H 0.3175 0.8083 0.0861 0.044 Uiso 1 1 calc R . .
C118 C 0.3908(3) 0.8918(3) 0.10083(17) 0.0379(12) Uani 1 1 d . . .
H118 H 0.3560 0.9295 0.0922 0.045 Uiso 1 1 calc R . .
C119 C 0.4638(3) 0.9095(2) 0.11695(16) 0.0350(11) Uani 1 1 d . . .
H119 H 0.4788 0.9592 0.1190 0.042 Uiso 1 1 calc R . .
C120 C 0.5160(2) 0.8547(2) 0.13031(15) 0.0255(10) Uani 1 1 d . . .
Cu2 Cu 0.75082(3) 0.74301(2) 0.266009(16) 0.02125(11) Uani 1 1 d . . .
N2 N 0.66231(19) 0.68619(17) 0.28579(12) 0.0218(8) Uani 1 1 d . . .
O21 O 0.46133(15) 0.75231(14) 0.30780(10) 0.0270(7) Uani 1 1 d . . .
O22 O 0.55820(16) 0.71835(15) 0.36276(10) 0.0302(7) Uani 1 1 d . . .
O23 O 0.67391(14) 0.82212(13) 0.25252(9) 0.0209(6) Uani 1 1 d . . .
O24 O 0.54378(16) 0.92778(14) 0.27409(12) 0.0387(8) Uani 1 1 d . . .
H24 H 0.5886 0.9390 0.2827 0.058 Uiso 1 1 calc R . .
O25 O 0.34871(17) 0.85330(15) 0.34045(14) 0.0501(10) Uani 1 1 d . . .
H25 H 0.3420 0.8083 0.3441 0.075 Uiso 1 1 calc R . .
O26 O 0.82052(16) 0.66767(14) 0.28284(11) 0.0288(7) Uani 1 1 d . . .
C201 C 0.5270(2) 0.7086(2) 0.31666(15) 0.0251(10) Uani 1 1 d . . .
H201 H 0.5129 0.6562 0.3123 0.030 Uiso 1 1 calc R . .
C202 C 0.5897(2) 0.7285(2) 0.28069(15) 0.0225(9) Uani 1 1 d . . .
H202 H 0.5689 0.7192 0.2477 0.027 Uiso 1 1 calc R . .
C203 C 0.6104(2) 0.8096(2) 0.28381(16) 0.0240(10) Uani 1 1 d . . .
H203 H 0.6258 0.8216 0.3176 0.029 Uiso 1 1 calc R . .
C204 C 0.5372(2) 0.8507(2) 0.27128(16) 0.0273(10) Uani 1 1 d . . .
H204 H 0.5196 0.8365 0.2383 0.033 Uiso 1 1 calc R . .
C205 C 0.4751(2) 0.8288(2) 0.30879(16) 0.0246(10) Uani 1 1 d . . .
H205 H 0.4940 0.8424 0.3416 0.030 Uiso 1 1 calc R . .
C206 C 0.3982(2) 0.8656(2) 0.30049(19) 0.0395(12) Uani 1 1 d . . .
H20A H 0.4060 0.9186 0.2960 0.047 Uiso 1 1 calc R . .
H20B H 0.3741 0.8459 0.2709 0.047 Uiso 1 1 calc R . .
C207 C 0.5134(3) 0.6851(3) 0.40104(18) 0.0500(15) Uani 1 1 d . . .
H20C H 0.4879 0.6403 0.3891 0.060 Uiso 1 1 calc R . .
H20D H 0.4730 0.7192 0.4122 0.060 Uiso 1 1 calc R . .
C208 C 0.5667(3) 0.6668(3) 0.44162(18) 0.0418(13) Uani 1 1 d . . .
C209 C 0.5681(4) 0.7064(3) 0.4844(2) 0.0642(17) Uani 1 1 d . . .
H209 H 0.5355 0.7476 0.4877 0.077 Uiso 1 1 calc R . .
C210 C 0.6155(4) 0.6872(4) 0.5219(2) 0.073(2) Uani 1 1 d . . .
H210 H 0.6152 0.7148 0.5508 0.088 Uiso 1 1 calc R . .
C211 C 0.6631(4) 0.6281(4) 0.5175(2) 0.0667(18) Uani 1 1 d . . .
H211 H 0.6960 0.6150 0.5434 0.080 Uiso 1 1 calc R . .
C212 C 0.6637(3) 0.5867(3) 0.4751(2) 0.0643(16) Uani 1 1 d . . .
H212 H 0.6957 0.5449 0.4721 0.077 Uiso 1 1 calc R . .
C213 C 0.6159(3) 0.6087(3) 0.4376(2) 0.0528(15) Uani 1 1 d . . .
H213 H 0.6175 0.5825 0.4081 0.063 Uiso 1 1 calc R . .
C214 C 0.6617(3) 0.6187(2) 0.29795(14) 0.0255(10) Uani 1 1 d . . .
H214 H 0.6135 0.5972 0.3056 0.031 Uiso 1 1 calc R . .
C215 C 0.7292(2) 0.5736(2) 0.30079(14) 0.0244(10) Uani 1 1 d . . .
C216 C 0.7164(3) 0.4992(2) 0.31054(17) 0.0386(12) Uani 1 1 d . . .
H216 H 0.6654 0.4821 0.3156 0.046 Uiso 1 1 calc R . .
C217 C 0.7773(3) 0.4511(2) 0.31283(18) 0.0425(13) Uani 1 1 d . . .
H217 H 0.7686 0.4011 0.3198 0.051 Uiso 1 1 calc R . .
C218 C 0.8507(3) 0.4766(2) 0.30483(17) 0.0404(12) Uani 1 1 d . . .
H218 H 0.8926 0.4433 0.3059 0.048 Uiso 1 1 calc R . .
C219 C 0.8650(2) 0.5479(2) 0.29538(16) 0.0335(11) Uani 1 1 d . . .
H219 H 0.9165 0.5636 0.2903 0.040 Uiso 1 1 calc R . .
C220 C 0.8046(2) 0.5987(2) 0.29295(15) 0.0245(10) Uani 1 1 d . . .
Cu3 Cu 0.83424(3) 0.82218(2) 0.163695(18) 0.02095(12) Uani 1 1 d . . .
N3 N 0.89086(17) 0.90951(17) 0.14715(12) 0.0198(7) Uani 1 1 d . . .
O31 O 0.81895(15) 1.10140(13) 0.14780(10) 0.0252(6) Uani 1 1 d . . .
O32 O 0.86717(15) 1.03611(15) 0.08206(10) 0.0295(7) Uani 1 1 d . . .
O33 O 0.74617(15) 0.88943(11) 0.17269(8) 0.0202(5) Uani 1 1 d . . .
O34 O 0.63136(15) 1.01040(15) 0.14446(11) 0.0306(7) Uani 1 1 d . . .
H34 H 0.6260 0.9707 0.1298 0.046 Uiso 1 1 calc R . .
O35 O 0.71498(15) 1.22009(14) 0.13559(10) 0.0295(7) Uani 1 1 d . . .
H35 H 0.7029 1.2173 0.1064 0.044 Uiso 1 1 calc R . .
O36 O 0.91777(15) 0.75977(14) 0.14894(10) 0.0263(7) Uani 1 1 d . . .
C301 C 0.8685(2) 1.0458(2) 0.13225(15) 0.0251(10) Uani 1 1 d . . .
H301 H 0.9223 1.0579 0.1424 0.030 Uiso 1 1 calc R . .
C302 C 0.8447(2) 0.97477(19) 0.15555(14) 0.0186(9) Uani 1 1 d . . .
H302 H 0.8473 0.9837 0.1910 0.022 Uiso 1 1 calc R . .
C303 C 0.7604(2) 0.95452(19) 0.14505(14) 0.0220(9) Uani 1 1 d . . .
H303 H 0.7536 0.9443 0.1100 0.026 Uiso 1 1 calc R . .
C304 C 0.7094(2) 1.0177(2) 0.16003(16) 0.0225(9) Uani 1 1 d . . .
H304 H 0.7104 1.0221 0.1959 0.027 Uiso 1 1 calc R . .
C305 C 0.7383(2) 1.08977(19) 0.13782(14) 0.0224(9) Uani 1 1 d . . .
H305 H 0.7300 1.0888 0.1022 0.027 Uiso 1 1 calc R . .
C306 C 0.6965(2) 1.1535(2) 0.15902(17) 0.0289(10) Uani 1 1 d . . .
H30A H 0.6403 1.1450 0.1566 0.035 Uiso 1 1 calc R . .
H30B H 0.7097 1.1576 0.1936 0.035 Uiso 1 1 calc R . .
C307 C 0.8989(3) 1.0970(2) 0.05530(17) 0.0371(11) Uani 1 1 d . . .
H30C H 0.8698 1.1417 0.0636 0.044 Uiso 1 1 calc R . .
H30D H 0.8920 1.0879 0.0204 0.044 Uiso 1 1 calc R . .
C308 C 0.9826(3) 1.1095(2) 0.06525(15) 0.0364(11) Uani 1 1 d . . .
C309 C 1.0076(3) 1.1677(3) 0.09315(18) 0.0447(13) Uani 1 1 d . . .
H309 H 0.9713 1.2019 0.1053 0.054 Uiso 1 1 calc R . .
C310 C 1.0853(3) 1.1764(3) 0.10342(19) 0.0506(14) Uani 1 1 d . . .
H310 H 1.1017 1.2162 0.1227 0.061 Uiso 1 1 calc R . .
C311 C 1.1380(3) 1.1283(3) 0.0862(2) 0.0573(16) Uani 1 1 d . . .
H311 H 1.1913 1.1362 0.0921 0.069 Uiso 1 1 calc R . .
C312 C 1.1154(3) 1.0690(3) 0.0605(2) 0.0580(16) Uani 1 1 d . . .
H312 H 1.1525 1.0343 0.0501 0.070 Uiso 1 1 calc R . .
C313 C 1.0389(3) 1.0594(3) 0.04979(19) 0.0514(15) Uani 1 1 d . . .
H313 H 1.0236 1.0181 0.0315 0.062 Uiso 1 1 calc R . .
C314 C 0.9584(2) 0.9128(2) 0.12761(15) 0.0284(10) Uani 1 1 d . . .
H314 H 0.9774 0.9593 0.1184 0.034 Uiso 1 1 calc R . .
C315 C 1.0064(2) 0.8506(2) 0.11891(15) 0.0258(10) Uani 1 1 d . . .
C316 C 1.0806(3) 0.8646(3) 0.09938(18) 0.0392(12) Uani 1 1 d . . .
H316 H 1.0950 0.9134 0.0924 0.047 Uiso 1 1 calc R . .
C317 C 1.1321(3) 0.8093(3) 0.09035(19) 0.0449(14) Uani 1 1 d . . .
H317 H 1.1810 0.8192 0.0764 0.054 Uiso 1 1 calc R . .
C318 C 1.1106(3) 0.7377(3) 0.10236(18) 0.0404(12) Uani 1 1 d . . .
H318 H 1.1462 0.6991 0.0973 0.048 Uiso 1 1 calc R . .
C319 C 1.0394(2) 0.7222(2) 0.12123(15) 0.0321(11) Uani 1 1 d . . .
H319 H 1.0264 0.6730 0.1283 0.039 Uiso 1 1 calc R . .
C320 C 0.9850(2) 0.7776(2) 0.13043(15) 0.0255(10) Uani 1 1 d . . .
Cu4 Cu 0.75442(3) 0.89635(2) 0.264810(16) 0.02173(11) Uani 1 1 d . . .
N4 N 0.84347(18) 0.95356(17) 0.28084(11) 0.0213(7) Uani 1 1 d . . .
O41 O 1.04508(14) 0.88923(13) 0.30462(10) 0.0231(6) Uani 1 1 d . . .
O42 O 0.94927(15) 0.93124(14) 0.35823(10) 0.0269(7) Uani 1 1 d . . .
O43 O 0.83076(14) 0.81723(13) 0.25180(9) 0.0199(6) Uani 1 1 d . . .
O44 O 0.96173(15) 0.71230(14) 0.27549(12) 0.0349(8) Uani 1 1 d . . .
H44 H 0.9164 0.7021 0.2837 0.052 Uiso 1 1 calc R . .
O45 O 1.14812(15) 0.78488(14) 0.34763(11) 0.0340(8) Uani 1 1 d . . .
H45 H 1.1909 0.7638 0.3453 0.051 Uiso 1 1 calc R . .
O46 O 0.68469(15) 0.97240(14) 0.28108(11) 0.0302(7) Uani 1 1 d . . .
C401 C 0.9798(2) 0.9343(2) 0.31137(14) 0.0203(9) Uani 1 1 d . . .
H401 H 0.9949 0.9858 0.3043 0.024 Uiso 1 1 calc R . .
C402 C 0.9162(2) 0.9119(2) 0.27644(14) 0.0203(9) Uani 1 1 d . . .
H402 H 0.9362 0.9190 0.2430 0.024 Uiso 1 1 calc R . .
C403 C 0.8957(2) 0.8317(2) 0.28221(15) 0.0211(9) Uani 1 1 d . . .
H403 H 0.8807 0.8225 0.3164 0.025 Uiso 1 1 calc R . .
C404 C 0.9692(2) 0.78827(19) 0.27078(16) 0.0232(9) Uani 1 1 d . . .
H404 H 0.9880 0.8007 0.2378 0.028 Uiso 1 1 calc R . .
C405 C 1.0289(2) 0.8121(2) 0.30859(16) 0.0260(10) Uani 1 1 d . . .
H405 H 1.0073 0.8023 0.3413 0.031 Uiso 1 1 calc R . .
C406 C 1.1048(2) 0.7738(2) 0.30444(16) 0.0285(10) Uani 1 1 d . . .
H40A H 1.0964 0.7211 0.2992 0.034 Uiso 1 1 calc R . .
H40B H 1.1338 0.7932 0.2765 0.034 Uiso 1 1 calc R . .
C407 C 0.9963(3) 0.9660(2) 0.39425(16) 0.0364(11) Uani 1 1 d . . .
H40C H 1.0202 1.0107 0.3810 0.044 Uiso 1 1 calc R . .
H40D H 1.0377 0.9327 0.4049 0.044 Uiso 1 1 calc R . .
C408 C 0.9445(3) 0.9850(2) 0.43595(16) 0.0352(11) Uani 1 1 d . . .
C409 C 0.8843(3) 1.0320(3) 0.4292(2) 0.0557(15) Uani 1 1 d . . .
H409 H 0.8741 1.0510 0.3980 0.067 Uiso 1 1 calc R . .
C410 C 0.8380(4) 1.0521(4) 0.4677(2) 0.0748(19) Uani 1 1 d . . .
H410 H 0.7970 1.0856 0.4630 0.090 Uiso 1 1 calc R . .
C411 C 0.8518(4) 1.0230(4) 0.5129(2) 0.077(2) Uani 1 1 d . . .
H411 H 0.8186 1.0343 0.5390 0.092 Uiso 1 1 calc R . .
C412 C 0.9125(4) 0.9786(4) 0.5197(2) 0.086(2) Uani 1 1 d . . .
H412 H 0.9237 0.9607 0.5510 0.103 Uiso 1 1 calc R . .
C413 C 0.9590(3) 0.9586(3) 0.48079(19) 0.0661(17) Uani 1 1 d . . .
H413 H 1.0011 0.9264 0.4857 0.079 Uiso 1 1 calc R . .
C414 C 0.8444(2) 1.0229(2) 0.29091(14) 0.0260(10) Uani 1 1 d . . .
H414 H 0.8929 1.0451 0.2970 0.031 Uiso 1 1 calc R . .
C415 C 0.7772(2) 1.0677(2) 0.29342(15) 0.0274(10) Uani 1 1 d . . .
C416 C 0.7904(3) 1.1442(2) 0.30035(16) 0.0333(11) Uani 1 1 d . . .
H416 H 0.8415 1.1619 0.3044 0.040 Uiso 1 1 calc R . .
C417 C 0.7294(3) 1.1920(2) 0.30113(18) 0.0446(13) Uani 1 1 d . . .
H417 H 0.7384 1.2426 0.3058 0.054 Uiso 1 1 calc R . .
C418 C 0.6549(3) 1.1666(2) 0.29517(17) 0.0386(12) Uani 1 1 d . . .
H418 H 0.6132 1.2001 0.2950 0.046 Uiso 1 1 calc R . .
C419 C 0.6405(3) 1.0922(2) 0.28936(16) 0.0337(11) Uani 1 1 d . . .
H419 H 0.5889 1.0756 0.2861 0.040 Uiso 1 1 calc R . .
C420 C 0.7011(2) 1.0417(2) 0.28833(15) 0.0255(10) Uani 1 1 d . . .
C1M C 0.3647(5) 0.8085(6) 0.4625(3) 0.092(3) Uani 0.75 1 d P . .
H1M1 H 0.3182 0.8380 0.4583 0.137 Uiso 0.75 1 calc PR . .
H1M2 H 0.4029 0.8220 0.4381 0.137 Uiso 0.75 1 calc PR . .
H1M3 H 0.3862 0.8172 0.4947 0.137 Uiso 0.75 1 calc PR . .
O1M O 0.3461(3) 0.7345(3) 0.4576(2) 0.0728(16) Uani 0.75 1 d P . .
H1M H 0.3026 0.7306 0.4447 0.109 Uiso 0.75 1 calc PR . .
C1L C 0.6400(5) 0.7704(4) 0.0296(2) 0.063(2) Uani 0.75 1 d P . .
H1L1 H 0.6350 0.7181 0.0358 0.094 Uiso 0.75 1 calc PR . .
H1L2 H 0.6346 0.7796 -0.0050 0.094 Uiso 0.75 1 calc PR . .
H1L3 H 0.5996 0.7968 0.0471 0.094 Uiso 0.75 1 calc PR . .
C2L C 0.7138(6) 0.7948(4) 0.0454(3) 0.053(2) Uani 0.75 1 d P . .
N1L N 0.7737(4) 0.8147(3) 0.0587(3) 0.068(2) Uani 0.75 1 d P . .
C3L C 0.8981(5) 0.6434(5) 0.0295(3) 0.075(3) Uani 0.75 1 d P . .
H3L1 H 0.9333 0.6436 0.0019 0.113 Uiso 0.75 1 calc PR . .
H3L2 H 0.9173 0.6096 0.0540 0.113 Uiso 0.75 1 calc PR . .
H3L3 H 0.8948 0.6926 0.0431 0.113 Uiso 0.75 1 calc PR . .
C4L C 0.8210(5) 0.6199(4) 0.0135(2) 0.052(2) Uani 0.75 1 d P . .
N2L N 0.7647(4) 0.6049(4) 0.0008(2) 0.0552(17) Uani 0.75 1 d P . .
C5L C 0.7656(6) 0.8310(5) 0.4506(3) 0.101(3) Uani 0.75 1 d P . .
H5L1 H 0.7440 0.8767 0.4628 0.151 Uiso 0.75 1 calc PR . .
H5L2 H 0.8202 0.8279 0.4594 0.151 Uiso 0.75 1 calc PR . .
H5L3 H 0.7377 0.7898 0.4646 0.151 Uiso 0.75 1 calc PR . .
C6L C 0.7580(4) 0.8289(3) 0.3971(2) 0.0412(15) Uani 0.75 1 d P . .
N3L N 0.7536(3) 0.8271(3) 0.35813(18) 0.0444(13) Uani 0.75 1 d P . .
O1W O 0.49854(17) 0.53203(16) 0.29361(12) 0.0422(8) Uani 1 1 d . . .
O2W O 1.0027(2) 1.1079(2) 0.28949(15) 0.0729(12) Uani 1 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'
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
O16 Cu1 N1 92.84(12) . . ?
O16 Cu1 O33 97.33(11) . . ?
N1 Cu1 O33 166.65(12) . . ?
O16 Cu1 O13 170.40(12) . . ?
N1 Cu1 O13 84.41(12) . . ?
O33 Cu1 O13 84.15(10) . . ?
O16 Cu1 O23 106.70(11) . . ?
N1 Cu1 O23 105.47(12) . . ?
O33 Cu1 O23 79.89(9) . . ?
O13 Cu1 O23 82.89(9) . . ?
O16 Cu1 Cu3 135.17(9) . . ?
N1 Cu1 Cu3 124.06(9) . . ?
O33 Cu1 Cu3 43.02(7) . . ?
O13 Cu1 Cu3 43.09(7) . . ?
O23 Cu1 Cu3 88.49(6) . . ?
C114 N1 C102 122.6(3) . . ?
C114 N1 Cu1 126.5(3) . . ?
C102 N1 Cu1 110.9(2) . . ?
C101 O11 C105 114.2(3) . . ?
C101 O12 C107 113.8(3) . . ?
C103 O13 Cu3 130.4(2) . . ?
C103 O13 Cu1 108.7(2) . . ?
Cu3 O13 Cu1 93.81(10) . . ?
C120 O16 Cu1 128.9(2) . . ?
O11 C101 O12 114.0(3) . . ?
O11 C101 C102 108.2(3) . . ?
O12 C101 C102 107.3(3) . . ?
N1 C102 C101 116.8(3) . . ?
N1 C102 C103 106.9(3) . . ?
C101 C102 C103 112.1(3) . . ?
O13 C103 C104 113.7(3) . . ?
O13 C103 C102 105.6(3) . . ?
C104 C103 C102 107.6(3) . . ?
O14 C104 C103 113.1(3) . . ?
O14 C104 C105 105.4(3) . . ?
C103 C104 C105 110.0(3) . . ?
O11 C105 C106 105.8(3) . . ?
O11 C105 C104 111.4(3) . . ?
C106 C105 C104 110.6(3) . . ?
O15 C106 C105 111.0(3) . . ?
O12 C107 C508 114.6(6) . . ?
O12 C107 C108 110.6(5) . . ?
C508 C107 C108 8.3(6) . . ?
C109 C108 C113 120.0 . . ?
C109 C108 C107 118.4(5) . . ?
C113 C108 C107 121.5(5) . . ?
C110 C109 C108 120.0 . . ?
C109 C110 C111 120.0 . . ?
C110 C111 C112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C112 C113 C108 120.0 . . ?
C509 C508 C513 120.0 . . ?
C509 C508 C107 120.3(7) . . ?
C513 C508 C107 119.7(7) . . ?
C510 C509 C508 120.0 . . ?
C511 C510 C509 120.0 . . ?
C510 C511 C512 120.0 . . ?
C513 C512 C511 120.0 . . ?
C512 C513 C508 120.0 . . ?
N1 C114 C115 125.3(4) . . ?
C116 C115 C120 119.0(4) . . ?
C116 C115 C114 117.3(4) . . ?
C120 C115 C114 123.6(4) . . ?
C117 C116 C115 121.8(4) . . ?
C116 C117 C118 119.7(4) . . ?
C119 C118 C117 120.8(4) . . ?
C118 C119 C120 120.6(4) . . ?
O16 C120 C119 119.2(4) . . ?
O16 C120 C115 122.8(4) . . ?
C119 C120 C115 118.0(4) . . ?
O26 Cu2 N2 92.48(13) . . ?
O26 Cu2 O43 95.96(11) . . ?
N2 Cu2 O43 168.82(12) . . ?
O26 Cu2 O23 176.22(12) . . ?
N2 Cu2 O23 85.13(12) . . ?
O43 Cu2 O23 86.05(9) . . ?
O26 Cu2 Cu4 135.89(9) . . ?
N2 Cu2 Cu4 124.01(10) . . ?
O43 Cu2 Cu4 45.23(7) . . ?
O23 Cu2 Cu4 44.72(7) . . ?
C214 N2 C202 121.5(3) . . ?
C214 N2 Cu2 126.9(3) . . ?
C202 N2 Cu2 111.3(2) . . ?
C201 O21 C205 114.9(3) . . ?
C201 O22 C207 114.1(3) . . ?
C203 O23 Cu4 123.5(2) . . ?
C203 O23 Cu2 106.5(2) . . ?
Cu4 O23 Cu2 89.79(10) . . ?
C203 O23 Cu1 124.3(2) . . ?
Cu4 O23 Cu1 104.55(10) . . ?
Cu2 O23 Cu1 99.46(10) . . ?
C220 O26 Cu2 128.0(3) . . ?
O22 C201 O21 113.4(3) . . ?
O22 C201 C202 107.0(3) . . ?
O21 C201 C202 109.0(3) . . ?
N2 C202 C201 114.7(3) . . ?
N2 C202 C203 107.7(3) . . ?
C201 C202 C203 111.3(3) . . ?
O23 C203 C204 115.3(3) . . ?
O23 C203 C202 107.7(3) . . ?
C204 C203 C202 105.9(3) . . ?
O24 C204 C203 114.6(3) . . ?
O24 C204 C205 106.1(3) . . ?
C203 C204 C205 107.3(3) . . ?
O21 C205 C206 106.8(3) . . ?
O21 C205 C204 111.0(3) . . ?
C206 C205 C204 113.3(3) . . ?
O25 C206 C205 110.1(4) . . ?
O22 C207 C208 108.4(4) . . ?
C213 C208 C209 117.7(5) . . ?
C213 C208 C207 119.8(5) . . ?
C209 C208 C207 122.5(5) . . ?
C210 C209 C208 121.6(6) . . ?
C211 C210 C209 119.7(6) . . ?
C210 C211 C212 120.7(5) . . ?
C213 C212 C211 117.9(6) . . ?
C208 C213 C212 122.3(6) . . ?
N2 C214 C215 124.4(4) . . ?
C220 C215 C216 119.6(4) . . ?
C220 C215 C214 124.1(4) . . ?
C216 C215 C214 116.2(4) . . ?
C217 C216 C215 120.6(4) . . ?
C218 C217 C216 119.1(4) . . ?
C219 C218 C217 121.8(4) . . ?
C218 C219 C220 120.9(4) . . ?
O26 C220 C219 119.3(4) . . ?
O26 C220 C215 122.7(4) . . ?
C219 C220 C215 118.0(4) . . ?
O36 Cu3 N3 93.50(12) . . ?
O36 Cu3 O33 174.70(11) . . ?
N3 Cu3 O33 84.58(11) . . ?
O36 Cu3 O13 97.62(11) . . ?
N3 Cu3 O13 166.99(12) . . ?
O33 Cu3 O13 83.75(10) . . ?
O36 Cu3 Cu1 137.17(8) . . ?
N3 Cu3 Cu1 124.10(9) . . ?
O33 Cu3 Cu1 42.59(7) . . ?
O13 Cu3 Cu1 43.10(7) . . ?
C314 N3 C302 121.8(3) . . ?
C314 N3 Cu3 126.7(3) . . ?
C302 N3 Cu3 111.3(2) . . ?
C301 O31 C305 115.3(3) . . ?
C301 O32 C307 113.9(3) . . ?
C303 O33 Cu1 131.4(2) . . ?
C303 O33 Cu3 108.5(2) . . ?
Cu1 O33 Cu3 94.39(9) . . ?
C320 O36 Cu3 127.8(3) . . ?
O31 C301 O32 112.8(3) . . ?
O31 C301 C302 109.2(3) . . ?
O32 C301 C302 108.1(3) . . ?
N3 C302 C301 119.3(3) . . ?
N3 C302 C303 107.1(3) . . ?
C301 C302 C303 112.7(3) . . ?
O33 C303 C304 112.8(3) . . ?
O33 C303 C302 105.2(3) . . ?
C304 C303 C302 108.6(3) . . ?
O34 C304 C303 113.5(3) . . ?
O34 C304 C305 105.5(3) . . ?
C303 C304 C305 110.9(3) . . ?
O31 C305 C306 106.2(3) . . ?
O31 C305 C304 111.4(3) . . ?
C306 C305 C304 110.8(3) . . ?
O35 C306 C305 112.4(3) . . ?
O32 C307 C308 113.1(4) . . ?
C309 C308 C313 117.1(5) . . ?
C309 C308 C307 121.6(5) . . ?
C313 C308 C307 121.1(4) . . ?
C310 C309 C308 120.5(5) . . ?
C311 C310 C309 120.5(5) . . ?
C312 C311 C310 120.7(5) . . ?
C311 C312 C313 119.8(5) . . ?
C312 C313 C308 121.4(5) . . ?
N3 C314 C315 124.1(4) . . ?
C316 C315 C320 119.4(4) . . ?
C316 C315 C314 116.6(4) . . ?
C320 C315 C314 123.9(4) . . ?
C317 C316 C315 121.7(4) . . ?
C316 C317 C318 118.3(4) . . ?
C319 C318 C317 121.6(4) . . ?
C318 C319 C320 121.4(4) . . ?
O36 C320 C319 118.9(4) . . ?
O36 C320 C315 123.5(4) . . ?
C319 C320 C315 117.6(4) . . ?
O46 Cu4 N4 93.19(13) . . ?
O46 Cu4 O23 95.56(11) . . ?
N4 Cu4 O23 169.53(12) . . ?
O46 Cu4 O43 176.38(12) . . ?
N4 Cu4 O43 84.60(12) . . ?
O23 Cu4 O43 86.36(9) . . ?
O46 Cu4 Cu2 135.79(9) . . ?
N4 Cu4 Cu2 124.17(9) . . ?
O23 Cu4 Cu2 45.48(7) . . ?
O43 Cu4 Cu2 44.80(7) . . ?
C414 N4 C402 120.8(3) . . ?
C414 N4 Cu4 126.4(3) . . ?
C402 N4 Cu4 112.6(2) . . ?
C401 O41 C405 114.0(3) . . ?
C401 O42 C407 114.3(3) . . ?
C403 O43 Cu2 124.0(2) . . ?
C403 O43 Cu4 106.3(2) . . ?
Cu2 O43 Cu4 89.97(10) . . ?
C420 O46 Cu4 127.4(3) . . ?
O42 C401 O41 113.7(3) . . ?
O42 C401 C402 107.8(3) . . ?
O41 C401 C402 109.7(3) . . ?
N4 C402 C403 106.9(3) . . ?
N4 C402 C401 115.2(3) . . ?
C403 C402 C401 111.3(3) . . ?
O43 C403 C402 107.5(3) . . ?
O43 C403 C404 115.8(3) . . ?
C402 C403 C404 106.5(3) . . ?
O44 C404 C403 114.7(3) . . ?
O44 C404 C405 106.2(3) . . ?
C403 C404 C405 105.7(3) . . ?
O41 C405 C406 106.4(3) . . ?
O41 C405 C404 110.8(3) . . ?
C406 C405 C404 114.0(3) . . ?
O45 C406 C405 109.3(3) . . ?
O42 C407 C408 107.4(4) . . ?
C413 C408 C409 119.5(5) . . ?
C413 C408 C407 120.8(4) . . ?
C409 C408 C407 119.7(4) . . ?
C408 C409 C410 120.3(5) . . ?
C411 C410 C409 119.7(6) . . ?
C412 C411 C410 119.8(5) . . ?
C411 C412 C413 120.2(6) . . ?
C408 C413 C412 120.5(5) . . ?
N4 C414 C415 124.3(4) . . ?
C420 C415 C414 124.3(4) . . ?
C420 C415 C416 119.6(4) . . ?
C414 C415 C416 116.1(4) . . ?
C417 C416 C415 120.2(4) . . ?
C416 C417 C418 120.1(4) . . ?
C417 C418 C419 120.6(4) . . ?
C418 C419 C420 121.0(4) . . ?
O46 C420 C419 118.7(4) . . ?
O46 C420 C415 122.9(4) . . ?
C419 C420 C415 118.4(4) . . ?
N1L C2L C1L 179.3(9) . . ?
N2L C4L C3L 177.3(9) . . ?
N3L C6L C5L 178.9(8) . . ?
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 O16 1.891(3) . ?
Cu1 N1 1.944(3) . ?
Cu1 O33 1.964(2) . ?
Cu1 O13 1.982(3) . ?
Cu1 O23 2.413(3) . ?
Cu1 Cu3 2.8941(8) . ?
N1 C114 1.289(5) . ?
N1 C102 1.474(5) . ?
O11 C101 1.405(4) . ?
O11 C105 1.435(5) . ?
O12 C101 1.410(5) . ?
O12 C107 1.449(5) . ?
O13 C103 1.431(4) . ?
O13 Cu3 1.981(2) . ?
O14 C104 1.430(5) . ?
O15 C106 1.423(4) . ?
O16 C120 1.331(5) . ?
C101 C102 1.521(5) . ?
C102 C103 1.530(5) . ?
C103 C104 1.507(5) . ?
C104 C105 1.546(5) . ?
C105 C106 1.502(5) . ?
C107 C508 1.476(8) . ?
C107 C108 1.499(7) . ?
C108 C109 1.3900 . ?
C108 C113 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C508 C509 1.3900 . ?
C508 C513 1.3900 . ?
C509 C510 1.3900 . ?
C510 C511 1.3900 . ?
C511 C512 1.3900 . ?
C512 C513 1.3900 . ?
C114 C115 1.433(5) . ?
C115 C116 1.407(6) . ?
C115 C120 1.416(6) . ?
C116 C117 1.345(6) . ?
C117 C118 1.383(6) . ?
C118 C119 1.382(6) . ?
C119 C120 1.403(6) . ?
Cu2 O26 1.896(3) . ?
Cu2 N2 1.936(3) . ?
Cu2 O43 1.984(3) . ?
Cu2 O23 2.007(3) . ?
Cu2 Cu4 2.8152(8) . ?
N2 C214 1.283(5) . ?
N2 C202 1.487(5) . ?
O21 C201 1.415(4) . ?
O21 C205 1.424(5) . ?
O22 C201 1.402(5) . ?
O22 C207 1.452(5) . ?
O23 C203 1.423(5) . ?
O23 Cu4 1.981(3) . ?
O24 C204 1.421(5) . ?
O25 C206 1.421(5) . ?
O26 C220 1.326(5) . ?
C201 C202 1.522(5) . ?
C202 C203 1.533(5) . ?
C203 C204 1.518(5) . ?
C204 C205 1.553(5) . ?
C205 C206 1.512(5) . ?
C207 C208 1.496(7) . ?
C208 C213 1.371(7) . ?
C208 C209 1.393(7) . ?
C209 C210 1.373(8) . ?
C210 C211 1.369(9) . ?
C211 C212 1.400(9) . ?
C212 C213 1.393(7) . ?
C214 C215 1.437(5) . ?
C215 C220 1.405(6) . ?
C215 C216 1.409(6) . ?
C216 C217 1.378(6) . ?
C217 C218 1.375(6) . ?
C218 C219 1.357(6) . ?
C219 C220 1.404(5) . ?
Cu3 O36 1.892(3) . ?
Cu3 N3 1.935(3) . ?
Cu3 O33 1.980(3) . ?
N3 C314 1.293(5) . ?
N3 C302 1.459(5) . ?
O31 C301 1.403(5) . ?
O31 C305 1.442(5) . ?
O32 C301 1.406(5) . ?
O32 C307 1.451(5) . ?
O33 C303 1.441(4) . ?
O34 C304 1.429(4) . ?
O35 C306 1.421(5) . ?
O36 C320 1.317(5) . ?
C301 C302 1.513(5) . ?
C302 C303 1.537(5) . ?
C303 C304 1.517(5) . ?
C304 C305 1.543(5) . ?
C305 C306 1.498(5) . ?
C307 C308 1.495(6) . ?
C308 C309 1.390(6) . ?
C308 C313 1.409(6) . ?
C309 C310 1.386(7) . ?
C310 C311 1.359(7) . ?
C311 C312 1.358(7) . ?
C312 C313 1.373(7) . ?
C314 C315 1.433(6) . ?
C315 C316 1.421(6) . ?
C315 C320 1.426(6) . ?
C316 C317 1.376(6) . ?
C317 C318 1.407(7) . ?
C318 C319 1.371(6) . ?
C319 C320 1.412(6) . ?
Cu4 O46 1.902(3) . ?
Cu4 N4 1.921(3) . ?
Cu4 O43 1.999(2) . ?
N4 C414 1.303(5) . ?
N4 C402 1.481(5) . ?
O41 C401 1.414(4) . ?
O41 C405 1.448(5) . ?
O42 C401 1.407(5) . ?
O42 C407 1.440(5) . ?
O43 C403 1.433(4) . ?
O44 C404 1.406(4) . ?
O45 C406 1.430(5) . ?
O46 C420 1.318(5) . ?
C401 C402 1.526(5) . ?
C402 C403 1.523(5) . ?
C403 C404 1.537(5) . ?
C404 C405 1.539(5) . ?
C405 C406 1.497(5) . ?
C407 C408 1.507(6) . ?
C408 C413 1.360(7) . ?
C408 C409 1.368(6) . ?
C409 C410 1.387(7) . ?
C410 C411 1.386(8) . ?
C411 C412 1.344(8) . ?
C412 C413 1.398(8) . ?
C414 C415 1.429(5) . ?
C415 C420 1.412(6) . ?
C415 C416 1.435(6) . ?
C416 C417 1.375(6) . ?
C417 C418 1.384(6) . ?
C418 C419 1.398(6) . ?
C419 C420 1.401(6) . ?
C1M O1M 1.402(10) . ?
C1L C2L 1.427(11) . ?
C2L N1L 1.161(10) . ?
C3L C4L 1.473(11) . ?
C4L N2L 1.075(9) . ?
C5L C6L 1.493(10) . ?
C6L N3L 1.085(7) . ?
