#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/12/4001284.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_4001284
loop_
_publ_author_name
'Kojima, Takahiko'
'Harada, Ryosuke'
'Nakanishi, Tatsuaki'
'Kaneko, Kenji'
'Fukuzumi, Shunichi'
_publ_section_title
;
 Porphyrin Nanotubes Based on Self-Assembly of
 Mo(V)−Dodecaphenylporphyrin Complexes and Inclusion of
 Mo−Oxo Clusters:  Synthesis and Characterization by X-ray
 Crystallography and Transmission Electron Microscopy
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              51
_journal_paper_doi               10.1021/cm062031k
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C191.26 H120 Mo6 N8 O19.5'
_chemical_formula_weight         3417.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.496(4)
_cell_length_b                   30.230(6)
_cell_length_c                   25.858(5)
_cell_measurement_temperature    123(2)
_cell_volume                     16242(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            65896
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.8856
_exptl_absorpt_correction_T_min  0.6304
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6926
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         17688
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0377P)²+96.1822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                16944
_reflns_number_total             17688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm062031ksi20060828_011234.cif
_cod_data_source_block           mo
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C95.63 H60 Mo3 N4 Na0 O9.75'
_cod_original_formula_weight         1708.80
_cod_original_formula_units_Z            8
_cod_database_code               4001284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.661160(13) 0.122420(9) 0.597010(11) 0.01791(7) Uani 1 1 d . .
Mo2X Mo 0.5000 0.222784(15) 0.2500 0.01939(11) Uani 0.8059(10) 2 d SP 1
Mo3X Mo 0.5000 0.346682(16) 0.2500 0.02066(12) Uani 0.8059(10) 2 d SP 1
Mo4X Mo 0.591234(19) 0.284412(12) 0.349189(15) 0.02499(10) Uani 0.8059(10) 1 d
P 1
O1 O 0.61665(12) 0.08028(8) 0.60930(10) 0.0132(5) Uani 0.8059(10) 1 d P 1
O2 O 0.72345(12) 0.18192(8) 0.58122(10) 0.0144(5) Uani 0.8059(10) 1 d P 1
O3 O 0.44483(14) 0.28451(9) 0.25366(13) 0.0239(6) Uani 0.8059(10) 1 d P 1
O4 O 0.54225(15) 0.33398(10) 0.32680(12) 0.0274(6) Uani 0.8059(10) 1 d P 1
O5 O 0.54578(15) 0.23346(10) 0.32649(12) 0.0264(6) Uani 0.8059(10) 1 d P 1
O6 O 0.44305(15) 0.38099(10) 0.26278(14) 0.0302(7) Uani 0.8059(10) 1 d P 1
O7 O 0.44447(15) 0.18911(10) 0.26556(14) 0.0303(7) Uani 0.8059(10) 1 d P 1
O8 O 0.60341(18) 0.28333(11) 0.41713(14) 0.0374(8) Uani 0.8059(10) 1 d P 1
O9 O 0.6673(2) 0.2869(3) 0.3383(4) 0.0355(14) Uani 0.8059(10) 1 d P 1
Mo2Y Mo 0.46468(18) 0.26155(15) 0.31190(16) 0.0388(7) Uani 0.0970(5) 1 d PDU 2
Mo3Y Mo 0.6093(3) 0.2937(6) 0.3053(6) 0.0261(17) Uani 0.0970(5) 1 d PDU 2
O1Y O 0.3898(9) 0.2708(9) 0.2603(9) 0.030(5) Uani 0.0970(5) 1 d PDU 2
O2Y O 0.6000(15) 0.3483(9) 0.3047(14) 0.045(5) Uani 0.0970(5) 1 d PDU 2
O3Y O 0.4491(13) 0.2435(14) 0.3657(10) 0.068(8) Uani 0.0970(5) 1 d PDU 2
O4Y O 0.5000 0.2874(11) 0.2500 0.042(5) Uani 0.0970(5) 2 d SPDU 2
O5Y O 0.6837(13) 0.282(2) 0.345(2) 0.033(6) Uani 0.0970(5) 1 d PDU 2
O6Y O 0.5527(11) 0.2656(11) 0.3438(12) 0.047(4) Uani 0.0970(5) 1 d PDU 2
O7Y O 0.4590(13) 0.3232(12) 0.3304(13) 0.061(6) Uani 0.0970(5) 1 d PDU 2
O1S O 0.5080(10) 0.3623(7) 0.2809(9) 0.049(5) Uiso 0.0970(5) 1 d PU 2
C1S C 0.5080(10) 0.3623(7) 0.2809(9) 0.049(5) Uiso 0.0970(5) 1 d PU 2
O2WY O 0.588(3) 0.2394(17) 0.441(2) 0.044(7) Uani 0.0970(5) 1 d PU 2
Mo2Z Mo 0.47213(18) 0.28807(16) 0.32270(16) 0.0388(7) Uani 0.0970(5) 1 d PDU 3
Mo3Z Mo 0.6125(3) 0.3020(6) 0.3025(6) 0.0261(17) Uani 0.0970(5) 1 d PDU 3
O1Z O 0.3963(10) 0.2824(10) 0.2684(9) 0.030(5) Uani 0.0970(5) 1 d PDU 3
O2Z O 0.6127(15) 0.3562(9) 0.2900(15) 0.045(5) Uani 0.0970(5) 1 d PDU 3
O3Z O 0.4549(13) 0.2650(15) 0.3729(10) 0.068(8) Uani 0.0970(5) 1 d PDU 3
O4Z O 0.5000 0.2984(13) 0.2500 0.042(5) Uani 0.0970(5) 2 d SPDU 3
O5Z O 0.6876(13) 0.288(2) 0.339(2) 0.033(6) Uani 0.0970(5) 1 d PDU 3
O6Z O 0.5587(11) 0.2969(11) 0.3538(11) 0.047(4) Uani 0.0970(5) 1 d PDU 3
O7Z O 0.4611(13) 0.3473(12) 0.3272(13) 0.061(6) Uani 0.0970(5) 1 d PDU 3
O2WZ O 0.579(3) 0.2509(17) 0.452(2) 0.044(7) Uani 0.0970(5) 1 d PU 3
N1 N 0.70574(12) 0.09324(9) 0.54247(10) 0.0191(5) Uani 1 1 d . .
N2 N 0.59594(13) 0.15041(9) 0.53119(11) 0.0204(5) Uani 1 1 d . .
N3 N 0.63727(13) 0.17080(9) 0.64697(10) 0.0193(5) Uani 1 1 d . .
N4 N 0.74574(13) 0.11209(8) 0.65617(10) 0.0182(5) Uani 1 1 d . .
C1 C 0.76966(14) 0.08051(10) 0.55526(12) 0.0175(6) Uani 1 1 d . .
C2 C 0.79310(15) 0.08221(10) 0.50751(12) 0.0199(6) Uani 1 1 d . .
C3 C 0.74142(15) 0.09310(11) 0.46582(12) 0.0201(6) Uani 1 1 d . .
C4 C 0.68672(15) 0.09909(10) 0.48798(13) 0.0203(6) Uani 1 1 d . .
C5 C 0.62211(15) 0.10671(11) 0.45980(13) 0.0218(6) Uani 1 1 d . .
C6 C 0.57747(15) 0.12719(11) 0.48307(12) 0.0198(6) Uani 1 1 d . .
C7 C 0.50833(15) 0.13122(11) 0.46221(13) 0.0223(6) Uani 1 1 d . .
C8 C 0.48669(15) 0.15821(11) 0.49657(13) 0.0214(6) Uani 1 1 d . .
C9 C 0.54149(15) 0.17106(10) 0.53941(13) 0.0199(6) Uani 1 1 d . .
C10 C 0.54293(15) 0.20097(10) 0.58157(13) 0.0199(6) Uani 1 1 d . .
C11 C 0.59313(15) 0.20411(10) 0.62870(13) 0.0196(6) Uani 1 1 d . .
C12 C 0.60676(16) 0.24031(11) 0.66642(13) 0.0218(6) Uani 1 1 d . .
C13 C 0.65937(16) 0.22842(11) 0.70736(13) 0.0223(6) Uani 1 1 d . .
C14 C 0.67698(16) 0.18371(11) 0.69619(13) 0.0221(6) Uani 1 1 d . .
C15 C 0.72277(16) 0.15541(11) 0.72918(13) 0.0224(6) Uani 1 1 d D .
C16 C 0.74567(15) 0.11684(10) 0.70938(12) 0.0182(6) Uani 1 1 d . .
C17 C 0.77870(14) 0.07957(10) 0.73939(12) 0.0172(6) Uani 1 1 d . .
C18 C 0.80168(14) 0.05380(10) 0.70412(12) 0.0161(6) Uani 1 1 d . .
C19 C 0.78294(14) 0.07530(10) 0.65271(12) 0.0171(6) Uani 1 1 d . .
C20 C 0.80243(15) 0.06496(10) 0.60627(12) 0.0179(6) Uani 1 1 d . .
C21 C 0.86196(15) 0.08286(11) 0.50670(13) 0.0227(7) Uani 1 1 d . .
C22 C 0.89880(19) 0.11896(14) 0.52992(16) 0.0351(9) Uani 1 1 d . .
H22 H 0.8797 0.1420 0.5456 0.042 Uiso 1 1 calc R .
C23 C 0.9637(2) 0.12152(19) 0.53018(19) 0.0516(13) Uani 1 1 d . .
H23 H 0.9888 0.1461 0.5464 0.062 Uiso 1 1 calc R .
C24 C 0.9914(2) 0.08865(19) 0.50708(19) 0.0500(13) Uani 1 1 d . .
H24 H 1.0356 0.0905 0.5072 0.060 Uiso 1 1 calc R .
C25 C 0.9552(2) 0.05305(16) 0.48373(19) 0.0459(12) Uani 1 1 d . .
H25 H 0.9747 0.0303 0.4680 0.055 Uiso 1 1 calc R .
C26 C 0.89021(19) 0.05003(13) 0.48289(16) 0.0322(8) Uani 1 1 d . .
H26 H 0.8654 0.0256 0.4661 0.039 Uiso 1 1 calc R .
C27 C 0.74388(16) 0.10489(12) 0.41084(13) 0.0232(7) Uani 1 1 d . .
C28 C 0.76078(19) 0.07444(13) 0.37687(14) 0.0316(8) Uani 1 1 d . .
H28 H 0.7706 0.0449 0.3888 0.038 Uiso 1 1 calc R .
C29 C 0.7636(2) 0.08642(15) 0.32558(15) 0.0390(9) Uani 1 1 d . .
H29 H 0.7753 0.0651 0.3027 0.047 Uiso 1 1 calc R .
C30 C 0.7495(2) 0.12930(15) 0.30792(15) 0.0385(9) Uani 1 1 d . .
H30 H 0.7515 0.1375 0.2729 0.046 Uiso 1 1 calc R .
C31 C 0.7324(2) 0.16024(14) 0.34130(16) 0.0368(9) Uani 1 1 d . .
H31 H 0.7225 0.1897 0.3291 0.044 Uiso 1 1 calc R .
C32 C 0.72980(18) 0.14818(13) 0.39301(15) 0.0308(8) Uani 1 1 d . .
H32 H 0.7184 0.1695 0.4160 0.037 Uiso 1 1 calc R .
C33 C 0.60256(15) 0.08937(12) 0.40387(13) 0.0252(7) Uani 1 1 d . .
C34 C 0.61000(19) 0.04438(14) 0.39524(17) 0.0374(9) Uani 1 1 d . .
H34 H 0.6258 0.0253 0.4249 0.045 Uiso 1 1 calc R .
C35 C 0.5944(2) 0.02702(16) 0.34354(18) 0.0458(11) Uani 1 1 d . .
H35 H 0.5978 -0.0039 0.3381 0.055 Uiso 1 1 calc R .
C36 C 0.5744(2) 0.05459(18) 0.30089(18) 0.0460(11) Uani 1 1 d . .
H36 H 0.5652 0.0429 0.2656 0.055 Uiso 1 1 calc R .
C37 C 0.5673(2) 0.09913(18) 0.30831(17) 0.0447(11) Uani 1 1 d . .
H37 H 0.5535 0.1180 0.2782 0.054 Uiso 1 1 calc R .
C38 C 0.58042(17) 0.11686(15) 0.36011(15) 0.0329(8) Uani 1 1 d . .
H38 H 0.5742 0.1475 0.3652 0.039 Uiso 1 1 calc R .
C39 C 0.46648(15) 0.10642(11) 0.41697(13) 0.0229(7) Uani 1 1 d . .
C40 C 0.4593(2) 0.06108(14) 0.42059(17) 0.0392(9) Uani 1 1 d . .
H40 H 0.4825 0.0458 0.4517 0.047 Uiso 1 1 calc R .
C41 C 0.4184(2) 0.03772(15) 0.3789(2) 0.0481(11) Uani 1 1 d . .
H41 H 0.4132 0.0067 0.3821 0.058 Uiso 1 1 calc R .
C42 C 0.38556(18) 0.05939(15) 0.33335(17) 0.0382(9) Uani 1 1 d . .
H42 H 0.3580 0.0434 0.3049 0.046 Uiso 1 1 calc R .
C43 C 0.39278(18) 0.10439(15) 0.32907(16) 0.0361(9) Uani 1 1 d . .
H43 H 0.3706 0.1194 0.2974 0.043 Uiso 1 1 calc R .
C44 C 0.43228(18) 0.12789(13) 0.37079(15) 0.0300(8) Uani 1 1 d . .
H44 H 0.4361 0.1590 0.3678 0.036 Uiso 1 1 calc R .
C45 C 0.41735(15) 0.16372(12) 0.49607(14) 0.0250(7) Uani 1 1 d . .
C46 C 0.37797(18) 0.19551(14) 0.46534(15) 0.0318(8) Uani 1 1 d . .
H46 H 0.3947 0.2153 0.4437 0.038 Uiso 1 1 calc R .
C47 C 0.31294(19) 0.19812(16) 0.46654(17) 0.0422(11) Uani 1 1 d . .
H47 H 0.2858 0.2198 0.4456 0.051 Uiso 1 1 calc R .
C48 C 0.2885(2) 0.16977(18) 0.4976(2) 0.0503(12) Uani 1 1 d . .
H48 H 0.2448 0.1723 0.4986 0.060 Uiso 1 1 calc R .
C49 C 0.3270(2) 0.13763(18) 0.5272(2) 0.0545(13) Uani 1 1 d . .
H49 H 0.3098 0.1176 0.5483 0.065 Uiso 1 1 calc R .
C50 C 0.39143(19) 0.13451(14) 0.52624(19) 0.0412(10) Uani 1 1 d . .
H50 H 0.4178 0.1121 0.5465 0.049 Uiso 1 1 calc R .
C51 C 0.48754(15) 0.23218(11) 0.57450(14) 0.0236(7) Uani 1 1 d . .
C52 C 0.48299(18) 0.26809(12) 0.54021(17) 0.0331(8) Uani 1 1 d . .
H52 H 0.5138 0.2720 0.5200 0.040 Uiso 1 1 calc R .
C53 C 0.4328(2) 0.29853(13) 0.53551(18) 0.0410(10) Uani 1 1 d . .
H53 H 0.4301 0.3237 0.5131 0.049 Uiso 1 1 calc R .
C54 C 0.3873(2) 0.29169(15) 0.5636(2) 0.0459(12) Uani 1 1 d . .
H54 H 0.3534 0.3125 0.5605 0.055 Uiso 1 1 calc R .
C55 C 0.38997(19) 0.25543(15) 0.59619(19) 0.0424(10) Uani 1 1 d . .
H55 H 0.3573 0.2506 0.6143 0.051 Uiso 1 1 calc R .
C56 C 0.44084(17) 0.22585(13) 0.60232(16) 0.0313(8) Uani 1 1 d . .
H56 H 0.4437 0.2012 0.6256 0.038 Uiso 1 1 calc R .
C57 C 0.57766(18) 0.28523(11) 0.65975(14) 0.0283(8) Uani 1 1 d . .
C58 C 0.6026(2) 0.31667(15) 0.6309(2) 0.0552(14) Uani 1 1 d . .
H58 H 0.6364 0.3091 0.6150 0.066 Uiso 1 1 calc R .
C59 C 0.5770(4) 0.35913(18) 0.6258(3) 0.100(3) Uani 1 1 d . .
H59 H 0.5946 0.3809 0.6071 0.120 Uiso 1 1 calc R .
C60 C 0.5274(5) 0.37035(19) 0.6470(4) 0.121(4) Uani 1 1 d . .
H60 H 0.5095 0.3992 0.6417 0.145 Uiso 1 1 calc R .
C61 C 0.5035(3) 0.3399(2) 0.6758(3) 0.087(3) Uani 1 1 d . .
H61 H 0.4696 0.3481 0.6914 0.104 Uiso 1 1 calc R .
C62 C 0.5281(2) 0.29686(15) 0.68269(18) 0.0435(11) Uani 1 1 d . .
H62 H 0.5112 0.2758 0.7028 0.052 Uiso 1 1 calc R .
C63 C 0.69596(17) 0.25837(10) 0.75003(13) 0.0238(7) Uani 1 1 d . .
C64 C 0.66497(18) 0.28234(11) 0.78256(14) 0.0266(7) Uani 1 1 d . .
H64 H 0.6199 0.2793 0.7780 0.032 Uiso 1 1 calc R .
C65 C 0.7003(2) 0.31063(11) 0.82149(14) 0.0295(8) Uani 1 1 d . .
H65 H 0.6790 0.3272 0.8431 0.035 Uiso 1 1 calc R .
C66 C 0.7660(2) 0.31505(12) 0.82925(14) 0.0309(8) Uani 1 1 d . .
H66 H 0.7899 0.3340 0.8565 0.037 Uiso 1 1 calc R .
C67 C 0.79712(19) 0.29150(11) 0.79688(15) 0.0290(7) Uani 1 1 d . .
H67 H 0.8422 0.2946 0.8018 0.035 Uiso 1 1 calc R .
C68 C 0.76231(17) 0.26353(11) 0.75760(14) 0.0260(7) Uani 1 1 d . .
H68 H 0.7838 0.2477 0.7356 0.031 Uiso 1 1 calc R .
C69X C 0.75539(18) 0.16749(12) 0.78579(15) 0.0181(8) Uani 0.830(4) 1 d PD 1
C70X C 0.7200(2) 0.17854(13) 0.82191(16) 0.0242(8) Uani 0.830(4) 1 d PD 1
H70X H 0.6743 0.1781 0.8111 0.029 Uiso 0.830(4) 1 calc PR 1
C71X C 0.7518(3) 0.19028(16) 0.8743(2) 0.0361(11) Uani 0.830(4) 1 d PD 1
H71X H 0.7276 0.1981 0.8989 0.043 Uiso 0.830(4) 1 calc PR 1
C72X C 0.8186(3) 0.19065(16) 0.8905(2) 0.0390(12) Uani 0.830(4) 1 d PD 1
H72X H 0.8398 0.1991 0.9260 0.047 Uiso 0.830(4) 1 calc PR 1
C73X C 0.8541(2) 0.17893(14) 0.85541(19) 0.0340(10) Uani 0.830(4) 1 d PD 1
H73X H 0.8998 0.1787 0.8668 0.041 Uiso 0.830(4) 1 calc PR 1
C74X C 0.82277(19) 0.16732(12) 0.80298(15) 0.0222(8) Uani 0.830(4) 1 d PD 1
H74X H 0.8473 0.1592 0.7787 0.027 Uiso 0.830(4) 1 calc PR 1
C69Y C 0.72659(19) 0.16071(12) 0.78771(15) 0.0181(8) Uani 0.170(4) 1 d PRD 2
C70Y C 0.67883(19) 0.16371(12) 0.81501(15) 0.0242(8) Uani 0.170(4) 1 d PRD 2
H70Y H 0.6348 0.1607 0.7963 0.029 Uiso 0.170(4) 1 d PR 2
C71Y C 0.6968(9) 0.1720(7) 0.8700(6) 0.0361(11) Uani 0.170(4) 1 d PD 2
H71Y H 0.6648 0.1738 0.8893 0.043 Uiso 0.170(4) 1 calc PR 2
C72Y C 0.7610(9) 0.1775(9) 0.8964(8) 0.0390(12) Uani 0.170(4) 1 d PD 2
H72Y H 0.7722 0.1841 0.9336 0.047 Uiso 0.170(4) 1 calc PR 2
C73Y C 0.8086(9) 0.1737(8) 0.8702(7) 0.0340(10) Uani 0.170(4) 1 d PD 2
H73Y H 0.8526 0.1763 0.8892 0.041 Uiso 0.170(4) 1 calc PR 2
C74Y C 0.7913(8) 0.1659(6) 0.8147(7) 0.0222(8) Uani 0.170(4) 1 d PD 2
H74Y H 0.8236 0.1642 0.7957 0.027 Uiso 0.170(4) 1 calc PR 2
C75 C 0.78163(16) 0.06840(10) 0.79573(12) 0.0192(6) Uani 1 1 d . .
C76 C 0.72575(19) 0.06432(12) 0.81298(16) 0.0316(8) Uani 1 1 d . .
H76 H 0.6850 0.0680 0.7882 0.038 Uiso 1 1 calc R .
C77 C 0.7292(2) 0.05480(14) 0.86647(18) 0.0427(11) Uani 1 1 d . .
H77 H 0.6908 0.0522 0.8779 0.051 Uiso 1 1 calc R .
C78 C 0.7876(3) 0.04914(14) 0.90259(16) 0.0451(11) Uani 1 1 d . .
H78 H 0.7896 0.0430 0.9390 0.054 Uiso 1 1 calc R .
C79 C 0.8435(2) 0.05240(14) 0.88602(16) 0.0420(10) Uani 1 1 d . .
H79 H 0.8840 0.0481 0.9109 0.050 Uiso 1 1 calc R .
C80 C 0.84050(18) 0.06198(12) 0.83300(14) 0.0297(8) Uani 1 1 d . .
H80 H 0.8792 0.0642 0.8219 0.036 Uiso 1 1 calc R .
C81 C 0.82713(15) 0.00804(10) 0.71287(12) 0.0175(6) Uani 1 1 d . .
C82 C 0.88933(16) -0.00184(12) 0.74201(14) 0.0252(7) Uani 1 1 d . .
H82 H 0.9183 0.0213 0.7568 0.030 Uiso 1 1 calc R .
C83 C 0.90913(18) -0.04579(13) 0.74955(15) 0.0315(8) Uani 1 1 d . .
H83 H 0.9518 -0.0524 0.7694 0.038 Uiso 1 1 calc R .
C84 C 0.86747(19) -0.07990(12) 0.72852(15) 0.0303(8) Uani 1 1 d . .
H84 H 0.8812 -0.1098 0.7343 0.036 Uiso 1 1 calc R .
C85 C 0.80563(18) -0.07013(11) 0.69899(15) 0.0283(7) Uani 1 1 d . .
H85 H 0.7768 -0.0934 0.6842 0.034 Uiso 1 1 calc R .
C86 C 0.78567(16) -0.02633(11) 0.69093(13) 0.0216(6) Uani 1 1 d . .
H86 H 0.7434 -0.0198 0.6703 0.026 Uiso 1 1 calc R .
C87 C 0.86207(16) 0.03814(11) 0.61195(13) 0.0216(6) Uani 1 1 d . .
C88 C 0.92054(17) 0.05626(14) 0.63910(16) 0.0328(8) Uani 1 1 d . .
H88 H 0.9218 0.0847 0.6550 0.039 Uiso 1 1 calc R .
C89 C 0.97731(19) 0.03298(17) 0.64317(19) 0.0462(11) Uani 1 1 d . .
H89 H 1.0175 0.0461 0.6603 0.055 Uiso 1 1 calc R .
C90 C 0.9754(2) -0.00860(17) 0.6226(2) 0.0481(12) Uani 1 1 d . .
H90 H 1.0141 -0.0248 0.6264 0.058 Uiso 1 1 calc R .
C91 C 0.9178(2) -0.02718(15) 0.59629(19) 0.0458(11) Uani 1 1 d . .
H91 H 0.9169 -0.0563 0.5823 0.055 Uiso 1 1 calc R .
C92 C 0.86002(19) -0.00361(12) 0.58978(15) 0.0296(8) Uani 1 1 d . .
H92 H 0.8203 -0.0161 0.5705 0.035 Uiso 1 1 calc R .
C93 C 0.5190(4) 0.0750(4) 0.7310(4) 0.110(3) Uani 1 1 d . .
C94 C 0.5340(5) 0.1156(5) 0.7136(4) 0.136(4) Uani 1 1 d . .
C95 C 0.5177(9) 0.1555(5) 0.7335(8) 0.181(9) Uani 1 1 d . .
C96 C 0.5520(11) 0.0431(7) 0.7045(10) 0.134(8) Uani 0.50 1 d P .
O3WX O 0.6958(4) 0.2390(7) 0.5012(7) 0.078(7) Uani 0.48(3) 1 d P .
O3WY O 0.6805(6) 0.2608(3) 0.5231(4) 0.050(3) Uani 0.52(3) 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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O1 Mo1 N4 100.43(11) . .
O1 Mo1 N2 99.58(12) . .
N4 Mo1 N2 159.97(11) . .
O1 Mo1 N1 100.96(11) . .
N4 Mo1 N1 88.13(10) . .
N2 Mo1 N1 87.09(10) . .
O1 Mo1 N3 99.88(11) . .
N4 Mo1 N3 87.57(10) . .
N2 Mo1 N3 90.01(10) . .
N1 Mo1 N3 159.15(11) . .
O1 Mo1 O2 179.03(10) . .
N4 Mo1 O2 79.17(10) . .
N2 Mo1 O2 80.84(10) . .
N1 Mo1 O2 79.93(10) . .
N3 Mo1 O2 79.23(10) . .
O7 Mo2X O7 106.1(2) . 2_655
O7 Mo2X O5 93.45(15) . .
O7 Mo2X O5 97.70(15) 2_655 .
O7 Mo2X O5 97.70(15) . 2_655
O7 Mo2X O5 93.45(15) 2_655 2_655
O5 Mo2X O5 161.40(17) . 2_655
O7 Mo2X O3 158.35(13) . 2_655
O7 Mo2X O3 94.48(13) 2_655 2_655
O5 Mo2X O3 76.94(12) . 2_655
O5 Mo2X O3 87.43(12) 2_655 2_655
O7 Mo2X O3 94.48(13) . .
O7 Mo2X O3 158.35(13) 2_655 .
O5 Mo2X O3 87.43(12) . .
O5 Mo2X O3 76.94(12) 2_655 .
O3 Mo2X O3 66.08(14) 2_655 .
O6 Mo3X O6 104.8(2) 2_655 .
O6 Mo3X O4 95.20(15) 2_655 2_655
O6 Mo3X O4 98.27(15) . 2_655
O6 Mo3X O4 98.27(15) 2_655 .
O6 Mo3X O4 95.20(15) . .
O4 Mo3X O4 157.84(17) 2_655 .
O6 Mo3X O3 159.48(13) 2_655 .
O6 Mo3X O3 95.06(13) . .
O4 Mo3X O3 76.69(12) 2_655 .
O4 Mo3X O3 84.69(12) . .
O6 Mo3X O3 95.06(13) 2_655 2_655
O6 Mo3X O3 159.48(13) . 2_655
O4 Mo3X O3 84.69(12) 2_655 2_655
O4 Mo3X O3 76.69(12) . 2_655
O3 Mo3X O3 65.71(14) . 2_655
O8 Mo4X O9 105.5(3) . .
O8 Mo4X O4 105.30(15) . .
O9 Mo4X O4 113.7(3) . .
O8 Mo4X O5 103.96(16) . .
O9 Mo4X O5 115.5(3) . .
O4 Mo4X O5 111.60(14) . .
Mo2X O3 Mo3X 114.11(12) . .
Mo4X O4 Mo3X 123.21(16) . .
Mo4X O5 Mo2X 122.58(16) . .
O3Y Mo2Y O1Y 110.1(12) . .
O3Y Mo2Y O6Y 93.0(12) . .
O1Y Mo2Y O6Y 156.3(11) . .
O3Y Mo2Y O7Y 94.2(18) . .
O1Y Mo2Y O7Y 86.1(11) . .
O6Y Mo2Y O7Y 87.1(13) . .
O3Y Mo2Y O4Y 170.5(10) . .
O1Y Mo2Y O4Y 79.0(8) . .
O6Y Mo2Y O4Y 77.7(8) . .
O7Y Mo2Y O4Y 83.5(13) . .
O3Y Mo2Y Mo3Y 139.6(10) . 2_655
O1Y Mo2Y Mo3Y 29.6(8) . 2_655
O6Y Mo2Y Mo3Y 127.0(8) . 2_655
O7Y Mo2Y Mo3Y 83.9(10) . 2_655
O4Y Mo2Y Mo3Y 49.4(2) . 2_655
O2Y Mo3Y O5Y 108(2) . .
O2Y Mo3Y O1Y 113.2(17) . 2_655
O5Y Mo3Y O1Y 104(2) . 2_655
O2Y Mo3Y O6Y 110.4(15) . .
O5Y Mo3Y O6Y 102.2(17) . .
O1Y Mo3Y O6Y 117.5(15) 2_655 .
O2Y Mo3Y O4Y 88.7(12) . .
O5Y Mo3Y O4Y 163(2) . .
O1Y Mo3Y O4Y 70.3(8) 2_655 .
O6Y Mo3Y O4Y 68.3(8) . .
O2Y Mo3Y Mo2Y 105.3(13) . 2_655
O5Y Mo3Y Mo2Y 132(2) . 2_655
O1Y Mo3Y Mo2Y 29.4(6) 2_655 2_655
O6Y Mo3Y Mo2Y 97.3(10) . 2_655
O4Y Mo3Y Mo2Y 40.9(4) . 2_655
Mo2Y O1Y Mo3Y 121.0(13) . 2_655
Mo2Y O4Y Mo2Y 136.2(17) . 2_655
Mo2Y O4Y Mo3Y 93.7(4) . .
Mo2Y O4Y Mo3Y 89.7(4) 2_655 .
Mo2Y O4Y Mo3Y 89.7(4) . 2_655
Mo2Y O4Y Mo3Y 93.7(4) 2_655 2_655
Mo3Y O4Y Mo3Y 170.9(17) . 2_655
Mo2Y O6Y Mo3Y 119.8(14) . .
C1S O1S O1S 0.0(16) 2_655 2_655
O3Z Mo2Z O7Z 108.5(19) . .
O3Z Mo2Z O6Z 97.3(12) . .
O7Z Mo2Z O6Z 87.9(13) . .
O3Z Mo2Z O1Z 103.4(11) . .
O7Z Mo2Z O1Z 92.0(11) . .
O6Z Mo2Z O1Z 158.2(11) . .
O3Z Mo2Z O4Z 162.5(19) . .
O7Z Mo2Z O4Z 89.0(14) . .
O6Z Mo2Z O4Z 83.3(8) . .
O1Z Mo2Z O4Z 74.9(8) . .
O3Z Mo2Z Mo3Z 127.6(11) . .
O7Z Mo2Z Mo3Z 91.4(10) . .
O6Z Mo2Z Mo3Z 33.9(8) . .
O1Z Mo2Z Mo3Z 124.3(8) . .
O4Z Mo2Z Mo3Z 49.7(3) . .
O2Z Mo3Z O5Z 107(2) . .
O2Z Mo3Z O1Z 97.1(16) . 2_655
O5Z Mo3Z O1Z 108(2) . 2_655
O2Z Mo3Z O6Z 103.8(15) . .
O5Z Mo3Z O6Z 104.0(17) . .
O1Z Mo3Z O6Z 134.1(12) 2_655 .
O2Z Mo3Z O4Z 89.3(12) . .
O5Z Mo3Z O4Z 163(2) . .
O1Z Mo3Z O4Z 67.0(8) 2_655 .
O6Z Mo3Z O4Z 72.9(8) . .
O2Z Mo3Z Mo2Z 102.1(10) . .
O5Z Mo3Z Mo2Z 132.3(14) . .
O1Z Mo3Z Mo2Z 104.5(8) 2_655 .
O6Z Mo3Z Mo2Z 31.5(7) . .
O4Z Mo3Z Mo2Z 41.61(19) . .
Mo2Z O1Z Mo3Z 123.5(13) . 2_655
Mo2Z O4Z Mo2Z 163(2) . 2_655
Mo2Z O4Z Mo3Z 92.0(4) . 2_655
Mo2Z O4Z Mo3Z 88.7(3) 2_655 2_655
Mo2Z O4Z Mo3Z 88.7(3) . .
Mo2Z O4Z Mo3Z 92.0(4) 2_655 .
Mo3Z O4Z Mo3Z 174.9(19) 2_655 .
Mo2Z O6Z Mo3Z 114.6(13) . .
C4 N1 C1 107.3(2) . .
C4 N1 Mo1 124.7(2) . .
C1 N1 Mo1 123.7(2) . .
C9 N2 C6 107.7(3) . .
C9 N2 Mo1 118.3(2) . .
C6 N2 Mo1 120.1(2) . .
C11 N3 C14 108.3(3) . .
C11 N3 Mo1 123.5(2) . .
C14 N3 Mo1 124.6(2) . .
C16 N4 C19 107.2(2) . .
C16 N4 Mo1 119.5(2) . .
C19 N4 Mo1 118.9(2) . .
N1 C1 C20 123.0(3) . .
N1 C1 C2 109.1(3) . .
C20 C1 C2 127.6(3) . .
C3 C2 C1 106.8(3) . .
C3 C2 C21 126.4(3) . .
C1 C2 C21 125.3(3) . .
C2 C3 C4 107.2(3) . .
C2 C3 C27 126.2(3) . .
C4 C3 C27 125.7(3) . .
N1 C4 C5 123.0(3) . .
N1 C4 C3 109.4(3) . .
C5 C4 C3 127.5(3) . .
C6 C5 C4 122.8(3) . .
C6 C5 C33 121.2(3) . .
C4 C5 C33 116.0(3) . .
N2 C6 C5 122.4(3) . .
N2 C6 C7 108.6(3) . .
C5 C6 C7 128.8(3) . .
C8 C7 C6 107.1(3) . .
C8 C7 C39 125.0(3) . .
C6 C7 C39 127.4(3) . .
C7 C8 C9 108.1(3) . .
C7 C8 C45 124.2(3) . .
C9 C8 C45 126.2(3) . .
N2 C9 C10 123.6(3) . .
N2 C9 C8 108.3(3) . .
C10 C9 C8 128.0(3) . .
C11 C10 C9 124.9(3) . .
C11 C10 C51 118.3(3) . .
C9 C10 C51 116.8(3) . .
N3 C11 C10 123.6(3) . .
N3 C11 C12 108.6(3) . .
C10 C11 C12 127.8(3) . .
C13 C12 C11 107.7(3) . .
C13 C12 C57 124.3(3) . .
C11 C12 C57 127.4(3) . .
C12 C13 C14 107.1(3) . .
C12 C13 C63 125.6(3) . .
C14 C13 C63 126.8(3) . .
N3 C14 C15 123.4(3) . .
N3 C14 C13 108.2(3) . .
C15 C14 C13 128.3(3) . .
C16 C15 C14 122.3(3) . .
C16 C15 C69X 115.9(3) . .
C14 C15 C69X 121.4(3) . .
C16 C15 C69Y 121.3(3) . .
C14 C15 C69Y 113.2(3) . .
C69X C15 C69Y 25.7(2) . .
N4 C16 C15 122.4(3) . .
N4 C16 C17 109.1(3) . .
C15 C16 C17 128.1(3) . .
C18 C17 C16 107.1(3) . .
C18 C17 C75 126.0(3) . .
C16 C17 C75 126.6(3) . .
C17 C18 C19 106.9(3) . .
C17 C18 C81 127.2(3) . .
C19 C18 C81 124.5(3) . .
N4 C19 C20 122.5(3) . .
N4 C19 C18 109.4(3) . .
C20 C19 C18 127.9(3) . .
C19 C20 C1 122.7(3) . .
C19 C20 C87 118.3(3) . .
C1 C20 C87 119.0(3) . .
C26 C21 C22 119.2(3) . .
C26 C21 C2 123.2(3) . .
C22 C21 C2 117.6(3) . .
C21 C22 C23 120.2(4) . .
C24 C23 C22 120.2(4) . .
C23 C24 C25 119.9(4) . .
C24 C25 C26 120.7(4) . .
C21 C26 C25 119.8(4) . .
C28 C27 C32 119.0(3) . .
C28 C27 C3 122.0(3) . .
C32 C27 C3 119.0(3) . .
C27 C28 C29 121.0(4) . .
C30 C29 C28 120.0(4) . .
C29 C30 C31 119.9(3) . .
C30 C31 C32 120.1(4) . .
C27 C32 C31 120.1(3) . .
C38 C33 C34 118.9(3) . .
C38 C33 C5 122.2(3) . .
C34 C33 C5 118.8(3) . .
C33 C34 C35 120.8(4) . .
C36 C35 C34 119.6(4) . .
C35 C36 C37 120.7(4) . .
C36 C37 C38 120.4(4) . .
C33 C38 C37 119.6(4) . .
C40 C39 C44 118.4(3) . .
C40 C39 C7 120.1(3) . .
C44 C39 C7 121.4(3) . .
C39 C40 C41 120.5(4) . .
C42 C41 C40 120.3(4) . .
C41 C42 C43 119.8(4) . .
C42 C43 C44 120.2(4) . .
C43 C44 C39 120.8(4) . .
C50 C45 C46 119.3(3) . .
C50 C45 C8 117.9(3) . .
C46 C45 C8 122.8(3) . .
C45 C46 C47 119.3(4) . .
C48 C47 C46 120.7(4) . .
C47 C48 C49 120.2(4) . .
C48 C49 C50 119.7(5) . .
C45 C50 C49 120.8(4) . .
C52 C51 C56 119.7(3) . .
C52 C51 C10 119.7(3) . .
C56 C51 C10 120.6(3) . .
C51 C52 C53 119.7(4) . .
C54 C53 C52 119.5(4) . .
C55 C54 C53 121.4(4) . .
C54 C55 C56 119.4(4) . .
C55 C56 C51 120.3(4) . .
C62 C57 C58 119.8(4) . .
C62 C57 C12 121.8(4) . .
C58 C57 C12 118.4(4) . .
C59 C58 C57 118.8(6) . .
C60 C59 C58 121.6(7) . .
C59 C60 C61 119.7(5) . .
C60 C61 C62 120.9(7) . .
C57 C62 C61 119.1(6) . .
C68 C63 C64 118.9(3) . .
C68 C63 C13 119.9(3) . .
C64 C63 C13 121.2(3) . .
C65 C64 C63 119.8(3) . .
C66 C65 C64 120.9(3) . .
C65 C66 C67 119.6(3) . .
C68 C67 C66 120.0(4) . .
C67 C68 C63 120.7(3) . .
C70X C69X C74X 119.2(4) . .
C70X C69X C15 121.1(3) . .
C74X C69X C15 119.7(3) . .
C69X C70X C71X 119.8(4) . .
C72X C71X C70X 120.4(4) . .
C73X C72X C71X 120.4(4) . .
C72X C73X C74X 119.6(5) . .
C73X C74X C69X 120.6(4) . .
C70Y C69Y C74Y 120.6(7) . .
C70Y C69Y C15 131.4(2) . .
C74Y C69Y C15 107.8(8) . .
C69Y C70Y C71Y 118.7(8) . .
C72Y C71Y C70Y 120.4(15) . .
C73Y C72Y C71Y 121.5(17) . .
C72Y C73Y C74Y 118.9(17) . .
C69Y C74Y C73Y 119.9(15) . .
C76 C75 C80 118.2(3) . .
C76 C75 C17 120.9(3) . .
C80 C75 C17 120.9(3) . .
C75 C76 C77 120.3(4) . .
C78 C77 C76 120.6(4) . .
C77 C78 C79 119.9(4) . .
C78 C79 C80 119.9(4) . .
C79 C80 C75 121.1(4) . .
C82 C81 C86 119.2(3) . .
C82 C81 C18 123.3(3) . .
C86 C81 C18 117.5(3) . .
C81 C82 C83 119.9(3) . .
C84 C83 C82 120.8(3) . .
C83 C84 C85 119.4(3) . .
C84 C85 C86 120.1(3) . .
C85 C86 C81 120.6(3) . .
C92 C87 C88 120.0(3) . .
C92 C87 C20 121.3(3) . .
C88 C87 C20 118.7(3) . .
C87 C88 C89 120.2(4) . .
C90 C89 C88 120.0(4) . .
C89 C90 C91 120.4(4) . .
C90 C91 C92 120.7(4) . .
C87 C92 C91 118.7(4) . .
C94 C93 C93 116.7(6) . 2_656
C94 C93 C96 104.5(12) . .
C93 C93 C96 138.7(9) 2_656 .
C93 C94 C95 123.3(10) . .
C95 C95 C94 119.8(7) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.672(2) .
Mo1 N4 2.078(3) .
Mo1 N2 2.087(3) .
Mo1 N1 2.092(3) .
Mo1 N3 2.101(3) .
Mo1 O2 2.340(2) .
Mo2X O7 1.694(3) .
Mo2X O7 1.694(3) 2_655
Mo2X O5 1.997(3) .
Mo2X O5 1.997(3) 2_655
Mo2X O3 2.226(3) 2_655
Mo2X O3 2.226(3) .
Mo3X O6 1.700(3) 2_655
Mo3X O6 1.700(3) .
Mo3X O4 1.998(3) 2_655
Mo3X O4 1.998(3) .
Mo3X O3 2.237(3) .
Mo3X O3 2.237(3) 2_655
Mo4X O8 1.709(3) .
Mo4X O9 1.730(6) .
Mo4X O4 1.838(3) .
Mo4X O5 1.838(3) .
Mo2Y O3Y 1.61(2) .
Mo2Y O1Y 1.829(19) .
Mo2Y O6Y 1.86(2) .
Mo2Y O7Y 1.93(3) .
Mo2Y O4Y 2.090(12) .
Mo2Y Mo3Y 3.193(15) 2_655
Mo3Y O2Y 1.66(2) .
Mo3Y O5Y 1.70(3) .
Mo3Y O1Y 1.84(3) 2_655
Mo3Y O6Y 1.95(2) .
Mo3Y O4Y 2.425(9) .
Mo3Y Mo2Y 3.193(15) 2_655
O1Y Mo3Y 1.84(3) 2_655
O4Y Mo2Y 2.090(12) 2_655
O4Y Mo3Y 2.425(9) 2_655
O1S C1S 1.54(4) 2_655
O1S O1S 1.54(4) 2_655
Mo2Z O3Z 1.60(2) .
Mo2Z O7Z 1.82(3) .
Mo2Z O6Z 1.85(2) .
Mo2Z O1Z 1.867(19) .
Mo2Z O4Z 2.137(7) .
Mo2Z Mo3Z 3.218(8) .
Mo3Z O2Z 1.67(2) .
Mo3Z O5Z 1.70(3) .
Mo3Z O1Z 1.89(3) 2_655
Mo3Z O6Z 1.97(2) .
Mo3Z O4Z 2.453(9) .
O1Z Mo3Z 1.89(3) 2_655
O4Z Mo2Z 2.137(7) 2_655
O4Z Mo3Z 2.453(9) 2_655
N1 C4 1.374(4) .
N1 C1 1.383(4) .
N2 C9 1.390(4) .
N2 C6 1.395(4) .
N3 C11 1.381(4) .
N3 C14 1.394(4) .
N4 C16 1.384(4) .
N4 C19 1.386(4) .
C1 C20 1.407(4) .
C1 C2 1.449(4) .
C2 C3 1.375(5) .
C2 C21 1.486(4) .
C3 C4 1.445(4) .
C3 C27 1.480(4) .
C4 C5 1.412(4) .
C5 C6 1.401(4) .
C5 C33 1.494(5) .
C6 C7 1.450(4) .
C7 C8 1.372(5) .
C7 C39 1.483(5) .
C8 C9 1.448(5) .
C8 C45 1.497(4) .
C9 C10 1.411(4) .
C10 C11 1.409(5) .
C10 C51 1.493(4) .
C11 C12 1.445(4) .
C12 C13 1.384(5) .
C12 C57 1.486(4) .
C13 C14 1.452(4) .
C13 C63 1.487(5) .
C14 C15 1.413(4) .
C15 C16 1.412(4) .
C15 C69X 1.497(5) .
C15 C69Y 1.503(5) .
C16 C17 1.447(4) .
C17 C18 1.383(4) .
C17 C75 1.481(4) .
C18 C19 1.441(4) .
C18 C81 1.484(4) .
C19 C20 1.405(4) .
C20 C87 1.492(4) .
C21 C26 1.387(5) .
C21 C22 1.391(5) .
C22 C23 1.396(6) .
C23 C24 1.372(8) .
C24 C25 1.374(7) .
C25 C26 1.395(5) .
C27 C28 1.384(5) .
C27 C32 1.395(5) .
C28 C29 1.391(5) .
C29 C30 1.382(6) .
C30 C31 1.384(6) .
C31 C32 1.401(5) .
C33 C38 1.386(5) .
C33 C34 1.394(5) .
C34 C35 1.395(6) .
C35 C36 1.361(7) .
C36 C37 1.374(7) .
C37 C38 1.403(6) .
C39 C40 1.385(5) .
C39 C44 1.392(5) .
C40 C41 1.396(6) .
C41 C42 1.374(7) .
C42 C43 1.377(6) .
C43 C44 1.385(5) .
C45 C50 1.386(6) .
C45 C46 1.388(5) .
C46 C47 1.408(5) .
C47 C48 1.368(7) .
C48 C49 1.375(7) .
C49 C50 1.395(6) .
C51 C52 1.389(5) .
C51 C56 1.390(5) .
C52 C53 1.399(5) .
C53 C54 1.375(7) .
C54 C55 1.375(7) .
C55 C56 1.390(5) .
C57 C62 1.391(6) .
C57 C58 1.397(6) .
C58 C59 1.389(8) .
C59 C60 1.361(13) .
C60 C61 1.365(13) .
C61 C62 1.399(6) .
C63 C68 1.398(5) .
C63 C64 1.401(5) .
C64 C65 1.389(5) .
C65 C66 1.381(6) .
C66 C67 1.393(5) .
C67 C68 1.385(5) .
C69X C70X 1.388(5) .
C69X C74X 1.402(5) .
C70X C71X 1.397(6) .
C71X C72X 1.389(8) .
C72X C73X 1.373(8) .
C73X C74X 1.395(6) .
C69Y C70Y 1.3900 .
C69Y C74Y 1.396(14) .
C70Y C71Y 1.396(15) .
C71Y C72Y 1.384(19) .
C72Y C73Y 1.369(19) .
C73Y C74Y 1.407(17) .
C75 C76 1.390(5) .
C75 C80 1.394(5) .
C76 C77 1.396(5) .
C77 C78 1.370(7) .
C78 C79 1.379(7) .
C79 C80 1.386(5) .
C81 C82 1.389(4) .
C81 C86 1.392(4) .
C82 C83 1.394(5) .
C83 C84 1.382(6) .
C84 C85 1.385(5) .
C85 C86 1.391(5) .
C87 C92 1.382(5) .
C87 C88 1.386(5) .
C88 C89 1.389(5) .
C89 C90 1.362(7) .
C90 C91 1.371(7) .
C91 C92 1.403(5) .
C93 C94 1.376(14) .
C93 C93 1.426(18) 2_656
C93 C96 1.468(19) .
C94 C95 1.390(17) .
C95 C95 1.28(3) 2_656
O3WX O3WY 0.981(16) .
