#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307009.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_4307009
loop_
_publ_author_name
'Amir H. Mahmoudkhani'
'George K. H. Shimizu'
_publ_contact_author_address
; 
Department of Chemistry, University of Calgary, Calgary, AB, Canada
;
_publ_contact_author_email       gshimizu@ucalgary.ca
_publ_contact_author_fax         +1-403-3912350
_publ_contact_author_name        'George K. H. Shimizu'
_publ_contact_author_phone       +1-403-2205344
_publ_section_title
;
Three Guest-Including Coordination Solids from a Single Crystallization:
A Discrete Cage and Open-Channel Networks from 1-D Ladders and 1-D Ribbons
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1593
_journal_page_last               1602
_journal_paper_doi               10.1021/ic0615123
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C115 H99 Cu3 N13.4 O19 S6'
_chemical_formula_weight         2355.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.91(3)
_cell_angle_beta                 93.16(3)
_cell_angle_gamma                90.43(3)
_cell_formula_units_Z            1
_cell_length_a                   10.510(2)
_cell_length_b                   14.158(3)
_cell_length_c                   21.748(4)
_cell_measurement_reflns_used    22373
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      1
_cell_volume                     3055.7(12)
_computing_cell_refinement       'HKL Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1998)'
_computing_data_reduction        'Scalepack (Otwinowski & Minor,1997)'
_computing_molecular_graphics    'Diamond 2.1d (Brandenbrg, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'ω and φ scans'
_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  0.049
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18692
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         9667
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1526P)²+3.3504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.223
_refine_ls_wR_factor_ref         0.249
_reflns_number_gt                6864
_reflns_number_total             9667
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0615123si20060814_082822_2.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        3055.8(11)
_cod_original_formula_sum        'C115 H99 Cu3 N13.40 O19 S6'
_cod_database_code               4307009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
N4 N 0.8925(6) 0.7614(6) 0.6665(4) 0.0426(11) Uani 0.55 1 d PG A 1
C41 C 0.8667(6) 0.6797(6) 0.6864(4) 0.067(3) Uani 0.55 1 d PG A 1
H41 H 0.7882 0.6433 0.6728 0.080 Uiso 0.55 1 calc PR A 1
C42 C 0.9558(8) 0.6513(6) 0.7263(5) 0.065(3) Uani 0.55 1 d PG A 1
H42 H 0.9382 0.5955 0.7399 0.078 Uiso 0.55 1 calc PR A 1
C43 C 1.0707(7) 0.7047(7) 0.7463(4) 0.069(9) Uani 0.55 1 d PG A 1
H43 H 1.1315 0.6853 0.7735 0.082 Uiso 0.55 1 calc PR A 1
C44 C 1.0964(6) 0.7864(7) 0.7263(5) 0.079(5) Uani 0.55 1 d PG A 1
H44 H 1.1749 0.8228 0.7400 0.095 Uiso 0.55 1 calc PR A 1
C45 C 1.0074(7) 0.8147(6) 0.6865(4) 0.063(3) Uani 0.55 1 d PG A 1
H45 H 1.0250 0.8706 0.6729 0.075 Uiso 0.55 1 calc PR A 1
N5 N 0.7993(7) 0.6480(4) 0.5348(3) 0.041(2) Uani 0.55 1 d PG A 1
C51 C 0.8220(7) 0.6329(4) 0.4700(3) 0.052(3) Uani 0.55 1 d PG A 1
H51 H 0.8366 0.6884 0.4557 0.063 Uiso 0.55 1 calc PR A 1
C52 C 0.8235(8) 0.5364(5) 0.4262(3) 0.061(3) Uani 0.55 1 d PG A 1
H52 H 0.8390 0.5261 0.3819 0.073 Uiso 0.55 1 calc PR A 1
C53 C 0.8022(9) 0.4551(4) 0.4472(4) 0.059(4) Uani 0.55 1 d PG A 1
H53 H 0.8032 0.3892 0.4173 0.071 Uiso 0.55 1 calc PR A 1
C54 C 0.7795(9) 0.4702(4) 0.5120(4) 0.061(4) Uani 0.55 1 d PG A 1
H54 H 0.7649 0.4147 0.5264 0.074 Uiso 0.55 1 calc PR A 1
C55 C 0.7780(8) 0.5667(5) 0.5558(3) 0.062(3) Uani 0.55 1 d PG A 1
H55 H 0.7625 0.5771 0.6001 0.075 Uiso 0.55 1 calc PR A 1
N8 N 0.9511(9) 0.9425(7) 0.0767(3) 0.059(2) Uani 0.55 1 d PG B 1
C81 C 0.9334(10) 0.8413(6) 0.0674(4) 0.081(4) Uani 0.55 1 d PG B 1
H81 H 0.9334 0.7942 0.0248 0.097 Uiso 0.55 1 calc PR B 1
C82 C 0.9156(12) 0.8091(7) 0.1204(6) 0.092(5) Uani 0.55 1 d PG B 1
H82 H 0.9035 0.7400 0.1140 0.111 Uiso 0.55 1 calc PR B 1
C83 C 0.9156(13) 0.8781(9) 0.1826(5) 0.112(9) Uani 0.55 1 d PG B 1
H83 H 0.9034 0.8561 0.2188 0.135 Uiso 0.55 1 calc PR B 1
C84 C 0.9333(11) 0.9793(8) 0.1920(3) 0.082(5) Uani 0.55 1 d PG B 1
H84 H 0.9333 1.0265 0.2346 0.099 Uiso 0.55 1 calc PR B 1
C85 C 0.9511(9) 1.0115(6) 0.1390(4) 0.073(4) Uani 0.55 1 d PG B 1
H85 H 0.9632 1.0807 0.1454 0.087 Uiso 0.55 1 calc PR B 1
N9 N 1.1474(7) 1.0599(7) 0.0532(4) 0.058(2) Uani 0.55 1 d PG B 1
C91 C 1.1700(8) 1.1598(7) 0.0602(5) 0.082(4) Uani 0.55 1 d PG B 1
H91 H 1.1087 1.1951 0.0431 0.098 Uiso 0.55 1 calc PR B 1
C92 C 1.2822(10) 1.2080(7) 0.0923(5) 0.113(7) Uani 0.55 1 d PG B 1
H92 H 1.2976 1.2763 0.0971 0.135 Uiso 0.55 1 calc PR B 1
C93 C 1.3719(8) 1.1563(9) 0.1173(5) 0.097(8) Uani 0.55 1 d PG B 1
H93 H 1.4486 1.1893 0.1393 0.117 Uiso 0.55 1 calc PR B 1
C94 C 1.3493(8) 1.0564(9) 0.1103(5) 0.087(4) Uani 0.55 1 d PG B 1
H94 H 1.4106 1.0210 0.1274 0.104 Uiso 0.55 1 calc PR B 1
C95 C 1.2371(8) 1.0082(6) 0.0782(4) 0.075(4) Uani 0.55 1 d PG B 1
H95 H 1.2217 0.9398 0.0734 0.090 Uiso 0.55 1 calc PR B 1
N4' N 0.9030(6) 0.7603(7) 0.6638(4) 0.0426(11) Uani 0.45 1 d PG A 2
C41' C 0.8680(6) 0.7594(8) 0.7243(4) 0.049(3) Uani 0.45 1 d PG A 2
H41' H 0.7832 0.7741 0.7366 0.059 Uiso 0.45 1 calc PR A 2
C42' C 0.9571(9) 0.7368(9) 0.7668(3) 0.057(3) Uani 0.45 1 d PG A 2
H42' H 0.9331 0.7362 0.8081 0.069 Uiso 0.45 1 calc PR A 2
C43' C 1.0811(8) 0.7152(10) 0.7487(4) 0.077(13) Uani 0.45 1 d PG A 2
H43' H 1.1420 0.6999 0.7778 0.093 Uiso 0.45 1 calc PR A 2
C44' C 1.1161(6) 0.7162(9) 0.6882(4) 0.068(4) Uani 0.45 1 d PG A 2
H44' H 1.2009 0.7014 0.6759 0.082 Uiso 0.45 1 calc PR A 2
C45' C 1.0271(7) 0.7387(7) 0.6457(3) 0.038(3) Uani 0.45 1 d PG A 2
H45' H 1.0510 0.7393 0.6044 0.045 Uiso 0.45 1 calc PR A 2
N5' N 0.7619(9) 0.6561(5) 0.5454(5) 0.041(2) Uani 0.45 1 d PG A 2
C51' C 0.8738(7) 0.6082(7) 0.5237(5) 0.066(4) Uani 0.45 1 d PG A 2
H51' H 0.9525 0.6448 0.5327 0.079 Uiso 0.45 1 calc PR A 2
C52' C 0.8704(7) 0.5067(7) 0.4889(6) 0.074(5) Uani 0.45 1 d PG A 2
H52' H 0.9469 0.4739 0.4741 0.088 Uiso 0.45 1 calc PR A 2
C53' C 0.7552(9) 0.4531(5) 0.4758(5) 0.059(5) Uani 0.45 1 d PG A 2
H53' H 0.7529 0.3837 0.4520 0.071 Uiso 0.45 1 calc PR A 2
C54' C 0.6433(7) 0.5010(6) 0.4975(5) 0.058(4) Uani 0.45 1 d PG A 2
H54' H 0.5645 0.4643 0.4885 0.070 Uiso 0.45 1 calc PR A 2
C55' C 0.6466(7) 0.6025(6) 0.5323(4) 0.051(3) Uani 0.45 1 d PG A 2
H55' H 0.5701 0.6353 0.5471 0.061 Uiso 0.45 1 calc PR A 2
N8' N 0.9628(10) 0.9684(8) 0.0732(4) 0.059(2) Uani 0.45 1 d PG B 2
C81' C 1.0402(9) 0.9013(9) 0.0910(5) 0.070(4) Uani 0.45 1 d PG B 2
H81' H 1.1143 0.8777 0.0682 0.084 Uiso 0.45 1 calc PR B 2
C82' C 1.0092(11) 0.8685(10) 0.1422(5) 0.108(8) Uani 0.45 1 d PG B 2
H82' H 1.0622 0.8226 0.1544 0.130 Uiso 0.45 1 calc PR B 2
C83' C 0.9009(12) 0.9029(11) 0.1756(5) 0.093(9) Uani 0.45 1 d PG B 2
H83' H 0.8797 0.8805 0.2105 0.111 Uiso 0.45 1 calc PR B 2
C84' C 0.8235(10) 0.9701(10) 0.1578(5) 0.084(5) Uani 0.45 1 d PG B 2
H84' H 0.7494 0.9936 0.1806 0.100 Uiso 0.45 1 calc PR B 2
C85' C 0.8544(9) 1.0029(8) 0.1066(5) 0.066(4) Uani 0.45 1 d PG B 2
H85' H 0.8015 1.0488 0.0944 0.079 Uiso 0.45 1 calc PR B 2
N9' N 1.1697(7) 1.0743(8) 0.0474(4) 0.058(2) Uani 0.45 1 d PG B 2
C91' C 1.2846(9) 1.0379(7) 0.0218(4) 0.061(4) Uani 0.45 1 d PG B 2
H91' H 1.2860 0.9953 -0.0221 0.073 Uiso 0.45 1 calc PR B 2
C92' C 1.3976(7) 1.0638(8) 0.0604(6) 0.072(5) Uani 0.45 1 d PG B 2
H92' H 1.4761 1.0389 0.0429 0.086 Uiso 0.45 1 calc PR B 2
C93' C 1.3955(9) 1.1261(9) 0.1246(6) 0.071(6) Uani 0.45 1 d PG B 2
H93' H 1.4727 1.1438 0.1509 0.086 Uiso 0.45 1 calc PR B 2
C94' C 1.2806(12) 1.1625(8) 0.1501(4) 0.079(5) Uani 0.45 1 d PG B 2
H94' H 1.2792 1.2051 0.1940 0.095 Uiso 0.45 1 calc PR B 2
C95' C 1.1677(9) 1.1366(8) 0.1115(4) 0.068(4) Uani 0.45 1 d PG B 2
H95' H 1.0891 1.1614 0.1290 0.082 Uiso 0.45 1 calc PR B 2
Cu1 Cu 0.77461(6) 0.79343(5) 0.59964(3) 0.0451(3) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 0.0000 0.0754(4) Uani 1 2 d S . .
S1 S 0.91642(13) 1.15537(10) 0.47441(8) 0.0503(4) Uani 1 1 d . . .
O11 O 0.8567(4) 1.2470(3) 0.4741(2) 0.0568(11) Uani 1 1 d . . .
O12 O 1.0503(3) 1.1533(3) 0.4604(2) 0.0595(12) Uani 1 1 d . . .
O13 O 0.8944(4) 1.1302(3) 0.5331(2) 0.0648(12) Uani 1 1 d . . .
S2 S 0.20927(19) 0.76952(14) -0.07203(8) 0.0699(5) Uani 1 1 d . . .
O21 O 0.2979(5) 0.8048(4) -0.1076(2) 0.0842(16) Uani 1 1 d . . .
O22 O 0.1134(5) 0.8405(4) -0.0454(2) 0.0889(17) Uani 1 1 d . . .
O23 O 0.1555(7) 0.6705(5) -0.1073(3) 0.117(2) Uani 1 1 d . . .
S3 S 0.51517(15) 0.26947(12) 0.31710(8) 0.0566(5) Uani 1 1 d . . .
O31 O 0.6122(4) 0.2835(3) 0.3682(2) 0.0603(12) Uani 1 1 d . . .
O32 O 0.5370(8) 0.1847(4) 0.2609(3) 0.119(3) Uani 1 1 d . . .
O33 O 0.3892(4) 0.2689(4) 0.3407(3) 0.0871(18) Uani 1 1 d . . .
C1 C 0.6440(5) 0.8104(4) 0.2651(3) 0.0411(12) Uani 1 1 d . . .
C2 C 0.5829(5) 0.8149(4) 0.2072(3) 0.0445(13) Uani 1 1 d . . .
H2 H 0.5916 0.8740 0.1960 0.053 Uiso 1 1 calc R . .
C3 C 0.5095(5) 0.7344(4) 0.1658(3) 0.0436(12) Uani 1 1 d . . .
C4 C 0.5010(6) 0.6477(4) 0.1823(3) 0.0472(13) Uani 1 1 d . . .
H4 H 0.4534 0.5918 0.1539 0.057 Uiso 1 1 calc R . .
C5 C 0.5602(6) 0.6408(4) 0.2394(3) 0.0461(13) Uani 1 1 d . . .
C6 C 0.6298(5) 0.7229(4) 0.2802(2) 0.0406(12) Uani 1 1 d . . .
H6 H 0.6692 0.7192 0.3197 0.049 Uiso 1 1 calc R . .
C11 C 0.7178(5) 0.8973(4) 0.3116(3) 0.0405(12) Uani 1 1 d . . .
C12 C 0.6808(5) 0.9950(4) 0.3210(3) 0.0415(12) Uani 1 1 d . . .
H12 H 0.6128 1.0073 0.2942 0.050 Uiso 1 1 calc R . .
C13 C 0.7421(5) 1.0754(4) 0.3694(3) 0.0446(13) Uani 1 1 d . . .
H13 H 0.7165 1.1418 0.3753 0.054 Uiso 1 1 calc R . .
C14 C 0.8414(5) 1.0568(4) 0.4087(3) 0.0436(13) Uani 1 1 d . . .
C15 C 0.8802(5) 0.9594(4) 0.3988(3) 0.0463(14) Uani 1 1 d . . .
H15 H 0.9477 0.9471 0.4258 0.056 Uiso 1 1 calc R . .
C16 C 0.8212(5) 0.8806(4) 0.3499(3) 0.0419(12) Uani 1 1 d . . .
H16 H 0.8509 0.8148 0.3422 0.050 Uiso 1 1 calc R . .
C21 C 0.4390(6) 0.7418(4) 0.1070(3) 0.0489(14) Uani 1 1 d . . .
C22 C 0.4882(7) 0.7945(5) 0.0691(3) 0.0639(17) Uani 1 1 d . . .
H22 H 0.5705 0.8254 0.0805 0.077 Uiso 1 1 calc R . .
C23 C 0.4191(7) 0.8027(6) 0.0149(3) 0.0670(18) Uani 1 1 d . . .
H23 H 0.4539 0.8398 -0.0099 0.080 Uiso 1 1 calc R . .
C24 C 0.2995(7) 0.7570(5) -0.0033(3) 0.0606(17) Uani 1 1 d . . .
C25 C 0.2501(7) 0.7027(5) 0.0331(3) 0.0638(17) Uani 1 1 d . . .
H25 H 0.1693 0.6694 0.0203 0.077 Uiso 1 1 calc R . .
C26 C 0.3174(6) 0.6969(5) 0.0873(3) 0.0548(15) Uani 1 1 d . . .
H26 H 0.2807 0.6613 0.1126 0.066 Uiso 1 1 calc R . .
C31 C 0.5484(6) 0.5486(4) 0.2570(3) 0.0478(14) Uani 1 1 d . . .
C32 C 0.5769(7) 0.4551(5) 0.2139(3) 0.0609(17) Uani 1 1 d . . .
H32 H 0.6043 0.4498 0.1720 0.073 Uiso 1 1 calc R . .
C33 C 0.5655(7) 0.3701(5) 0.2317(3) 0.0638(17) Uani 1 1 d . . .
H33 H 0.5849 0.3068 0.2020 0.077 Uiso 1 1 calc R . .
C34 C 0.5265(6) 0.3767(4) 0.2918(3) 0.0495(14) Uani 1 1 d . . .
C35 C 0.5040(7) 0.4684(5) 0.3363(3) 0.0703(19) Uani 1 1 d . . .
H35 H 0.4803 0.4730 0.3786 0.084 Uiso 1 1 calc R . .
C36 C 0.5161(7) 0.5547(5) 0.3190(3) 0.0640(17) Uani 1 1 d . . .
H36 H 0.5020 0.6181 0.3500 0.077 Uiso 1 1 calc R . .
N6 N 0.6463(4) 0.8217(4) 0.5348(2) 0.0446(11) Uani 1 1 d . A .
C61 C 0.5285(7) 0.7829(9) 0.5271(4) 0.104(4) Uani 1 1 d . . .
H61 H 0.5077 0.7416 0.5522 0.125 Uiso 1 1 calc R A .
C62 C 0.4346(7) 0.7990(9) 0.4850(4) 0.102(3) Uani 1 1 d . A .
H62 H 0.3514 0.7705 0.4822 0.123 Uiso 1 1 calc R . .
C63 C 0.4620(5) 0.8560(5) 0.4475(3) 0.0586(17) Uani 1 1 d . . .
H63 H 0.3993 0.8682 0.4179 0.070 Uiso 1 1 calc R A .
C64 C 0.5840(6) 0.8954(5) 0.4539(3) 0.0606(17) Uani 1 1 d . A .
H64 H 0.6065 0.9362 0.4289 0.073 Uiso 1 1 calc R . .
C65 C 0.6749(5) 0.8756(5) 0.4970(3) 0.0506(14) Uani 1 1 d . . .
H65 H 0.7595 0.9013 0.4996 0.061 Uiso 1 1 calc R A .
N7 N 0.7665(4) 0.9361(3) 0.6583(2) 0.0430(10) Uani 1 1 d . A .
C71 C 0.8154(6) 1.0117(4) 0.6422(3) 0.0550(15) Uani 1 1 d . . .
H71 H 0.8583 0.9963 0.6030 0.066 Uiso 1 1 calc R A .
C72 C 0.8070(8) 1.1109(5) 0.6795(3) 0.071(2) Uani 1 1 d . A .
H72 H 0.8420 1.1621 0.6655 0.085 Uiso 1 1 calc R . .
C73 C 0.7475(7) 1.1345(5) 0.7368(3) 0.0636(17) Uani 1 1 d . . .
H73 H 0.7405 1.2021 0.7633 0.076 Uiso 1 1 calc R A .
C74 C 0.6984(7) 1.0587(5) 0.7551(3) 0.0661(18) Uani 1 1 d . A .
H74 H 0.6574 1.0729 0.7948 0.079 Uiso 1 1 calc R . .
C75 C 0.7091(6) 0.9610(5) 0.7151(3) 0.0551(15) Uani 1 1 d . . .
H75 H 0.6744 0.9090 0.7283 0.066 Uiso 1 1 calc R A .
N100 N 1.0702(11) 0.6401(6) 0.3536(4) 0.081(4) Uani 0.50 1 d PGU . .
C101 C 1.1822(8) 0.6200(8) 0.3212(7) 0.102(6) Uani 0.50 1 d PGU . .
H101 H 1.2620 0.6275 0.3453 0.123 Uiso 0.50 1 calc PR . .
C102 C 1.1775(10) 0.5888(9) 0.2536(7) 0.103(6) Uani 0.50 1 d PGU . .
H102 H 1.2541 0.5751 0.2314 0.124 Uiso 0.50 1 calc PR . .
C103 C 1.0608(14) 0.5777(11) 0.2183(4) 0.137(8) Uani 0.50 1 d PGU . .
H103 H 1.0575 0.5564 0.1721 0.165 Uiso 0.50 1 calc PR . .
C104 C 0.9487(10) 0.5978(11) 0.2508(5) 0.132(8) Uani 0.50 1 d PGU . .
H104 H 0.8689 0.5903 0.2267 0.158 Uiso 0.50 1 calc PR . .
C105 C 0.9534(8) 0.6290(8) 0.3184(5) 0.081(4) Uani 0.50 1 d PGU . .
H105 H 0.8768 0.6427 0.3406 0.097 Uiso 0.50 1 calc PR . .
N200 N 0.3380(16) 0.4204(16) 0.0049(10) 0.057(6) Uiso 0.20 1 d PG . .
C201 C 0.2088(17) 0.4351(16) -0.0047(8) 0.080(10) Uiso 0.20 1 d PG . .
H201 H 0.1789 0.4547 -0.0407 0.096 Uiso 0.20 1 calc PR . .
C202 C 0.1232(14) 0.4212(15) 0.0383(9) 0.031(5) Uiso 0.20 1 d PG . .
H202 H 0.0349 0.4313 0.0317 0.037 Uiso 0.20 1 calc PR . .
C203 C 0.167(2) 0.393(2) 0.0910(10) 0.097(13) Uiso 0.20 1 d PG . .
H203 H 0.1085 0.3831 0.1204 0.116 Uiso 0.20 1 calc PR . .
C204 C 0.296(2) 0.378(2) 0.1006(11) 0.113(16) Uiso 0.20 1 d PG . .
H204 H 0.3260 0.3584 0.1366 0.136 Uiso 0.20 1 calc PR . .
C205 C 0.3816(16) 0.392(2) 0.0576(12) 0.091(12) Uiso 0.20 1 d PG . .
H205 H 0.4699 0.3818 0.0642 0.109 Uiso 0.20 1 calc PR . .
O1W O 0.6377(8) 1.0443(6) 0.1714(4) 0.061(2) Uani 0.50 1 d P . .
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'
S S 0.1246 0.1234 '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
C41 N4 C45 120.0 . . ?
C41 N4 Cu1 120.6(4) . . ?
C45 N4 Cu1 119.0(4) . . ?
N4 C41 C42 120.0 . . ?
N4 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 N4 120.0 . . ?
C44 C45 H45 120.0 . . ?
N4 C45 H45 120.0 . . ?
C51 N5 C55 120.0 . . ?
C51 N5 Cu1 120.6(4) . . ?
C55 N5 Cu1 119.0(4) . . ?
N5 C51 C52 120.0 . . ?
N5 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 N5 120.0 . . ?
C54 C55 H55 120.0 . . ?
N5 C55 H55 120.0 . . ?
C81 N8 C85 120.0 . . ?
C81 N8 Cu2 123.3(5) . . ?
C85 N8 Cu2 116.4(5) . . ?
C82 C81 N8 120.0 . . ?
C82 C81 H81 120.0 . . ?
N8 C81 H81 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 N8 120.0 . . ?
C84 C85 H85 120.0 . . ?
N8 C85 H85 120.0 . . ?
C91 N9 C95 120.0 . . ?
C91 N9 Cu2 115.2(5) . . ?
C95 N9 Cu2 124.4(5) . . ?
N9 C91 C92 120.0 . . ?
N9 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 N9 120.0 . . ?
C94 C95 H95 120.0 . . ?
N9 C95 H95 120.0 . . ?
C41' N4' C45' 120.0 . . ?
C41' N4' Cu1 121.3(4) . . ?
C45' N4' Cu1 118.7(4) . . ?
C42' C41' N4' 120.0 . . ?
C42' C41' H41' 120.0 . . ?
N4' C41' H41' 120.0 . . ?
C41' C42' C43' 120.0 . . ?
C41' C42' H42' 120.0 . . ?
C43' C42' H42' 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C44' C43' H43' 120.0 . . ?
C42' C43' H43' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C43' C44' H44' 120.0 . . ?
C45' C44' H44' 120.0 . . ?
C44' C45' N4' 120.0 . . ?
C44' C45' H45' 120.0 . . ?
N4' C45' H45' 120.0 . . ?
C51' N5' C55' 120.0 . . ?
C51' N5' Cu1 118.0(5) . . ?
C55' N5' Cu1 121.8(5) . . ?
N5' C51' C52' 120.0 . . ?
N5' C51' H51' 120.0 . . ?
C52' C51' H51' 120.0 . . ?
C53' C52' C51' 120.0 . . ?
C53' C52' H52' 120.0 . . ?
C51' C52' H52' 120.0 . . ?
C52' C53' C54' 120.0 . . ?
C52' C53' H53' 120.0 . . ?
C54' C53' H53' 120.0 . . ?
C55' C54' C53' 120.0 . . ?
C55' C54' H54' 120.0 . . ?
C53' C54' H54' 120.0 . . ?
C54' C55' N5' 120.0 . . ?
C54' C55' H55' 120.0 . . ?
N5' C55' H55' 120.0 . . ?
C81' N8' C85' 120.0 . . ?
C81' N8' Cu2 118.0(6) . . ?
C85' N8' Cu2 121.7(6) . . ?
N8' C81' C82' 120.0 . . ?
N8' C81' H81' 120.0 . . ?
C82' C81' H81' 120.0 . . ?
C83' C82' C81' 120.0 . . ?
C83' C82' H82' 120.0 . . ?
C81' C82' H82' 120.0 . . ?
C82' C83' C84' 120.0 . . ?
C82' C83' H83' 120.0 . . ?
C84' C83' H83' 120.0 . . ?
C85' C84' C83' 120.0 . . ?
C85' C84' H84' 120.0 . . ?
C83' C84' H84' 120.0 . . ?
C84' C85' N8' 120.0 . . ?
C84' C85' H85' 120.0 . . ?
N8' C85' H85' 120.0 . . ?
C91' N9' C95' 120.0 . . ?
C91' N9' Cu2 118.3(5) . . ?
C95' N9' Cu2 118.9(5) . . ?
N9' C91' C92' 120.0 . . ?
N9' C91' H91' 120.0 . . ?
C92' C91' H91' 120.0 . . ?
C91' C92' C93' 120.0 . . ?
C91' C92' H92' 120.0 . . ?
C93' C92' H92' 120.0 . . ?
C94' C93' C92' 120.0 . . ?
C94' C93' H93' 120.0 . . ?
C92' C93' H93' 120.0 . . ?
C93' C94' C95' 120.0 . . ?
C93' C94' H94' 120.0 . . ?
C95' C94' H94' 120.0 . . ?
C94' C95' N9' 120.0 . . ?
C94' C95' H95' 120.0 . . ?
N9' C95' H95' 120.0 . . ?
N5' Cu1 N7 173.4(3) . . ?
N5' Cu1 N4 92.2(4) . . ?
N7 Cu1 N4 90.4(3) . . ?
N5' Cu1 N6 86.9(3) . . ?
N7 Cu1 N6 90.16(18) . . ?
N4 Cu1 N6 176.1(2) . . ?
N5' Cu1 N4' 91.4(4) . . ?
N7 Cu1 N4' 91.5(3) . . ?
N4 Cu1 N4' 3.5(4) . . ?
N6 Cu1 N4' 178.2(3) . . ?
N5' Cu1 N5 12.0(4) . . ?
N7 Cu1 N5 174.5(2) . . ?
N4 Cu1 N5 89.1(3) . . ?
N6 Cu1 N5 90.7(2) . . ?
N4' Cu1 N5 87.7(3) . . ?
N8' Cu2 N8' 180.0(6) 2_775 . ?
N8' Cu2 N9 97.9(4) 2_775 . ?
N8' Cu2 N9 82.1(4) . . ?
N8' Cu2 N9 82.1(4) 2_775 2_775 ?
N8' Cu2 N9 97.9(4) . 2_775 ?
N9 Cu2 N9 180.0 . 2_775 ?
N8' Cu2 N9' 89.3(5) 2_775 . ?
N8' Cu2 N9' 90.7(5) . . ?
N9 Cu2 N9' 8.7(5) . . ?
N9 Cu2 N9' 171.3(5) 2_775 . ?
N8' Cu2 N9' 90.7(5) 2_775 2_775 ?
N8' Cu2 N9' 89.3(5) . 2_775 ?
N9 Cu2 N9' 171.3(5) . 2_775 ?
N9 Cu2 N9' 8.7(5) 2_775 2_775 ?
N9' Cu2 N9' 180.0 . 2_775 ?
N8' Cu2 N8 172.2(5) 2_775 . ?
N8' Cu2 N8 7.8(5) . . ?
N9 Cu2 N8 87.3(4) . . ?
N9 Cu2 N8 92.7(4) 2_775 . ?
N9' Cu2 N8 95.9(4) . . ?
N9' Cu2 N8 84.1(4) 2_775 . ?
N8' Cu2 N8 7.8(5) 2_775 2_775 ?
N8' Cu2 N8 172.2(5) . 2_775 ?
N9 Cu2 N8 92.7(4) . 2_775 ?
N9 Cu2 N8 87.3(4) 2_775 2_775 ?
N9' Cu2 N8 84.1(4) . 2_775 ?
N9' Cu2 N8 95.9(4) 2_775 2_775 ?
N8 Cu2 N8 180.0(4) . 2_775 ?
O11 S1 O12 112.8(3) . . ?
O11 S1 O13 112.7(3) . . ?
O12 S1 O13 113.0(3) . . ?
O11 S1 C14 107.1(2) . . ?
O12 S1 C14 105.0(3) . . ?
O13 S1 C14 105.5(3) . . ?
O21 S2 O22 113.0(4) . . ?
O21 S2 O23 113.7(4) . . ?
O22 S2 O23 112.6(4) . . ?
O21 S2 C24 105.6(3) . . ?
O22 S2 C24 105.3(3) . . ?
O23 S2 C24 105.7(3) . . ?
O31 S3 O32 112.6(4) . . ?
O31 S3 O33 111.5(3) . . ?
O32 S3 O33 113.6(4) . . ?
O31 S3 C34 105.7(2) . . ?
O32 S3 C34 106.3(3) . . ?
O33 S3 C34 106.6(3) . . ?
C6 C1 C2 118.0(5) . . ?
C6 C1 C11 119.8(5) . . ?
C2 C1 C11 122.2(5) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 C21 120.5(5) . . ?
C2 C3 C21 121.1(5) . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 C31 120.4(5) . . ?
C4 C5 C31 121.2(5) . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C12 C11 C16 118.8(5) . . ?
C12 C11 C1 121.3(5) . . ?
C16 C11 C1 119.7(4) . . ?
C11 C12 C13 121.1(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 S1 118.8(4) . . ?
C13 C14 S1 121.1(4) . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C21 C26 116.9(6) . . ?
C22 C21 C3 122.1(5) . . ?
C26 C21 C3 121.0(5) . . ?
C23 C22 C21 121.2(6) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 S2 120.3(5) . . ?
C25 C24 S2 120.4(5) . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 122.1(6) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C36 C31 C32 118.3(5) . . ?
C36 C31 C5 119.8(5) . . ?
C32 C31 C5 121.8(5) . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.2(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 S3 121.4(5) . . ?
C35 C34 S3 118.0(5) . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.5(6) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C61 N6 C65 117.0(5) . . ?
C61 N6 Cu1 119.8(4) . . ?
C65 N6 Cu1 123.2(4) . . ?
N6 C61 C62 123.9(7) . . ?
N6 C61 H61 118.1 . . ?
C62 C61 H61 118.1 . . ?
C63 C62 C61 119.5(7) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C64 117.5(6) . . ?
C62 C63 H63 121.3 . . ?
C64 C63 H63 121.3 . . ?
C63 C64 C65 120.3(6) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
N6 C65 C64 121.8(6) . . ?
N6 C65 H65 119.1 . . ?
C64 C65 H65 119.1 . . ?
C71 N7 C75 116.3(5) . . ?
C71 N7 Cu1 121.6(4) . . ?
C75 N7 Cu1 122.1(4) . . ?
N7 C71 C72 123.6(6) . . ?
N7 C71 H71 118.2 . . ?
C72 C71 H71 118.2 . . ?
C73 C72 C71 119.1(6) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
C74 C73 C72 118.6(6) . . ?
C74 C73 H73 120.7 . . ?
C72 C73 H73 120.7 . . ?
C73 C74 C75 119.3(6) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
N7 C75 C74 123.1(6) . . ?
N7 C75 H75 118.4 . . ?
C74 C75 H75 118.4 . . ?
C101 N100 C105 120.0 . . ?
C102 C101 N100 120.0 . . ?
C102 C101 H101 120.0 . . ?
N100 C101 H101 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 N100 120.0 . . ?
C104 C105 H105 120.0 . . ?
N100 C105 H105 120.0 . . ?
C201 N200 C205 120.0 . . ?
N200 C201 C202 120.0 . . ?
N200 C201 H201 120.0 . . ?
C202 C201 H201 120.0 . . ?
C203 C202 C201 120.0 . . ?
C203 C202 H202 120.0 . . ?
C201 C202 H202 120.0 . . ?
C202 C203 C204 120.0 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 N200 120.0 . . ?
C204 C205 H205 120.0 . . ?
N200 C205 H205 120.0 . . ?
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
N4 C41 1.3900 . ?
N4 C45 1.3900 . ?
N4 Cu1 2.023(5) . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
N5 C51 1.3900 . ?
N5 C55 1.3900 . ?
N5 Cu1 2.112(5) . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
N8 C81 1.3900 . ?
N8 C85 1.3900 . ?
N8 Cu2 2.163(7) . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
N9 C91 1.3900 . ?
N9 C95 1.3900 . ?
N9 Cu2 1.899(6) . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
N4' C41' 1.3900 . ?
N4' C45' 1.3900 . ?
N4' Cu1 2.052(6) . ?
C41' C42' 1.3900 . ?
C41' H41' 0.9500 . ?
C42' C43' 1.3900 . ?
C42' H42' 0.9500 . ?
C43' C44' 1.3900 . ?
C43' H43' 0.9500 . ?
C44' C45' 1.3900 . ?
C44' H44' 0.9500 . ?
C45' H45' 0.9500 . ?
N5' C51' 1.3900 . ?
N5' C55' 1.3900 . ?
N5' Cu1 1.919(6) . ?
C51' C52' 1.3900 . ?
C51' H51' 0.9500 . ?
C52' C53' 1.3900 . ?
C52' H52' 0.9500 . ?
C53' C54' 1.3900 . ?
C53' H53' 0.9500 . ?
C54' C55' 1.3900 . ?
C54' H54' 0.9500 . ?
C55' H55' 0.9500 . ?
N8' C81' 1.3900 . ?
N8' C85' 1.3900 . ?
N8' Cu2 1.848(7) . ?
C81' C82' 1.3900 . ?
C81' H81' 0.9500 . ?
C82' C83' 1.3900 . ?
C82' H82' 0.9500 . ?
C83' C84' 1.3900 . ?
C83' H83' 0.9500 . ?
C84' C85' 1.3900 . ?
C84' H84' 0.9500 . ?
C85' H85' 0.9500 . ?
N9' C91' 1.3900 . ?
N9' C95' 1.3900 . ?
N9' Cu2 2.101(7) . ?
C91' C92' 1.3900 . ?
C91' H91' 0.9500 . ?
C92' C93' 1.3900 . ?
C92' H92' 0.9500 . ?
C93' C94' 1.3900 . ?
C93' H93' 0.9500 . ?
C94' C95' 1.3900 . ?
C94' H94' 0.9500 . ?
C95' H95' 0.9500 . ?
Cu1 N7 2.015(5) . ?
Cu1 N6 2.033(4) . ?
Cu2 N8' 1.848(7) 2_775 ?
Cu2 N9 1.899(6) 2_775 ?
Cu2 N9' 2.101(7) 2_775 ?
Cu2 N8 2.163(7) 2_775 ?
S1 O11 1.447(4) . ?
S1 O12 1.454(4) . ?
S1 O13 1.461(5) . ?
S1 C14 1.783(5) . ?
S2 O21 1.428(6) . ?
S2 O22 1.436(5) . ?
S2 O23 1.454(6) . ?
S2 C24 1.784(6) . ?
S3 O31 1.429(4) . ?
S3 O32 1.439(6) . ?
S3 O33 1.446(5) . ?
S3 C34 1.781(6) . ?
C1 C6 1.389(7) . ?
C1 C2 1.402(7) . ?
C1 C11 1.493(7) . ?
C2 C3 1.397(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(7) . ?
C3 C21 1.476(8) . ?
C4 C5 1.389(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(8) . ?
C5 C31 1.479(8) . ?
C6 H6 0.9500 . ?
C11 C12 1.393(7) . ?
C11 C16 1.401(7) . ?
C12 C13 1.398(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(7) . ?
C15 C16 1.381(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.394(9) . ?
C21 C26 1.405(8) . ?
C22 C23 1.388(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(10) . ?
C25 C26 1.367(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.384(8) . ?
C31 C32 1.398(9) . ?
C32 C33 1.385(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.365(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(10) . ?
C35 C36 1.398(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N6 C61 1.331(8) . ?
N6 C65 1.333(7) . ?
C61 C62 1.381(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.360(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.376(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.395(8) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
N7 C71 1.337(7) . ?
N7 C75 1.347(7) . ?
C71 C72 1.383(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.370(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.366(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(9) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
N100 C101 1.3900 . ?
N100 C105 1.3900 . ?
C101 C102 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
N200 C201 1.3900 . ?
N200 C205 1.3900 . ?
C201 C202 1.3900 . ?
C201 H201 0.9500 . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
