#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:07:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180466 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/35/7213584.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_7213584
loop_
_publ_author_name
'Smith, Tiffany M.'
'Perkins, Kathryn'
'Symester, Diona'
'Freund, Steve R.'
'Vargas, Jose'
'Spinu, Leonard'
'Zubieta, Jon'
_publ_section_title
;
 Solid state coordination chemistry of oxomolybdenum--organodiphosphonate
 materials: consequences of introducing xylyldiphosphonate components
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              191
_journal_paper_doi               10.1039/c3ce41728j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C56 H46 Mo6 N12 Ni2 O27 P2, 6(H2 O)'
_chemical_formula_sum            'C56 H58 Mo6 N12 Ni2 O33 P2'
_chemical_formula_weight         2182.14
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.325(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3824(13)
_cell_length_b                   23.955(2)
_cell_length_c                   20.6777(19)
_cell_measurement_reflns_used    407
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.0423
_cell_measurement_theta_min      3.5144
_cell_volume                     7008.7(11)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2010)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1103
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78703
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.313
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_meas      2.08(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
 The unit cell contains 6 water molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         14313
_refine_ls_number_restraints     379
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9651
_reflns_number_total             14313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3ce41728j.txt
_cod_data_source_block           compound9
_cod_original_cell_volume        7008.9(11)
_cod_database_code               7213584
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.54943(4) 0.74094(2) 1.08652(3) 0.00833(12) Uani 1 1 d . U
Mo2 Mo 0.59482(4) 0.87294(2) 1.18266(3) 0.01210(13) Uani 1 1 d . U
Mo3 Mo 0.43381(4) 0.87303(2) 1.27387(3) 0.01289(13) Uani 1 1 d . U
Mo4 Mo 0.32262(4) 0.74131(2) 1.29955(3) 0.00857(12) Uani 1 1 d . U
Mo5 Mo 0.44391(3) 0.62244(2) 1.29172(3) 0.00856(12) Uani 1 1 d . U
Mo6 Mo 0.55699(3) 0.62080(2) 1.16426(3) 0.00810(12) Uani 1 1 d . U
Ni1 Ni 0.74573(5) 0.69167(4) 1.01304(4) 0.01115(18) Uani 1 1 d . U
Ni2 Ni 0.46615(5) 0.87275(3) 0.82840(4) 0.00928(17) Uani 1 1 d . U
P1 P 0.35190(10) 0.69866(7) 1.14372(8) 0.0064(3) Uani 1 1 d . U
P2 P 0.05924(11) 0.75579(7) 0.75943(8) 0.0082(3) Uani 1 1 d . U
O1 O 0.8318(3) 0.6544(2) 0.9563(2) 0.0178(11) Uani 1 1 d D U
H1C H 0.805(4) 0.630(2) 0.930(3) 0.021 Uiso 1 1 d D U
H1D H 0.862(4) 0.677(2) 0.936(3) 0.021 Uiso 1 1 d D U
O2 O 0.8073(3) 0.64462(19) 1.0901(2) 0.0127(10) Uani 1 1 d D U
H2C H 0.827(4) 0.6123(13) 1.083(3) 0.015 Uiso 1 1 d D U
H2D H 0.768(4) 0.637(2) 1.115(3) 0.015 Uiso 1 1 d D U
O3 O 0.6654(3) 0.72560(18) 1.0778(2) 0.0112(9) Uani 1 1 d . U
O4 O 0.4979(3) 0.75556(19) 1.0081(2) 0.0139(10) Uani 1 1 d . U
O5 O 0.5168(3) 0.66213(18) 1.0867(2) 0.0115(9) Uani 1 1 d . U
O6 O 0.4104(3) 0.74482(18) 1.1188(2) 0.0098(9) Uani 1 1 d . U
O7 O 0.5699(3) 0.81284(18) 1.1216(2) 0.0124(9) Uani 1 1 d . U
O8 O 0.7084(3) 0.8639(2) 1.2198(2) 0.0221(11) Uani 1 1 d . U
O9 O 0.5987(3) 0.92592(19) 1.1290(2) 0.0227(11) Uani 1 1 d . U
O10 O 0.5370(3) 0.91151(18) 1.2451(2) 0.0173(10) Uani 1 1 d . U
O11 O 0.3502(3) 0.92506(19) 1.2615(2) 0.0207(11) Uani 1 1 d . U
O12 O 0.4095(3) 0.85853(19) 1.1563(2) 0.0177(10) Uani 1 1 d . U
O13 O 0.4701(3) 0.8723(2) 1.3562(2) 0.0246(11) Uani 1 1 d . U
O14 O 0.3520(3) 0.81139(18) 1.2641(2) 0.0128(9) Uani 1 1 d . U
O15 O 0.3709(3) 0.75500(18) 1.3792(2) 0.0120(9) Uani 1 1 d . U
O16 O 0.2033(3) 0.74779(18) 1.2978(2) 0.0127(10) Uani 1 1 d . U
O17 O 0.4939(3) 0.6156(2) 1.3723(2) 0.0165(10) Uani 1 1 d . U
O18 O 0.3313(3) 0.66177(18) 1.2998(2) 0.0120(9) Uani 1 1 d . U
O19 O 0.3908(3) 0.55869(18) 1.2714(2) 0.0146(10) Uani 1 1 d . U
O20 O 0.5577(3) 0.61451(17) 1.2567(2) 0.0098(9) Uani 1 1 d . U
O21 O 0.2903(3) 0.72345(18) 1.1896(2) 0.0102(9) Uani 1 1 d . U
O22 O 0.4108(3) 0.64998(18) 1.1808(2) 0.0104(9) Uani 1 1 d . U
O23 O 0.5175(3) 0.55659(18) 1.1356(2) 0.0125(9) Uani 1 1 d . U
O24 O 0.6775(3) 0.61823(18) 1.1669(2) 0.0122(9) Uani 1 1 d . U
O25 O 0.0396(3) 0.69341(18) 0.7490(2) 0.0113(9) Uani 1 1 d . U
O26 O -0.0229(3) 0.78334(17) 0.7860(2) 0.0093(9) Uani 1 1 d . U
O27 O 0.0790(3) 0.78348(17) 0.6961(2) 0.0079(9) Uani 1 1 d . U
O90 O 0.2445(6) 0.0065(4) 0.1622(5) 0.099(3) Uani 1 1 d D .
H90A H 0.210(7) 0.021(6) 0.124(3) 0.118 Uiso 1 1 d D U
H90B H 0.203(6) 0.004(6) 0.187(4) 0.118 Uiso 1 1 d D U
O91 O 0.2678(5) 0.4083(3) 0.1414(4) 0.071(3) Uani 1 1 d D .
H91B H 0.253(7) 0.405(5) 0.179(2) 0.086 Uiso 1 1 d D U
H91A H 0.225(6) 0.428(5) 0.119(4) 0.086 Uiso 1 1 d D U
O92 O 0.3413(4) 0.5117(2) 0.1456(3) 0.0305(13) Uani 1 1 d D .
H92A H 0.320(5) 0.533(3) 0.115(2) 0.037 Uiso 1 1 d D U
H92B H 0.346(5) 0.527(3) 0.1824(17) 0.037 Uiso 1 1 d D U
O93 O 0.0999(5) 0.7383(3) 0.1576(3) 0.0538(18) Uani 1 1 d D .
H93A H 0.086(7) 0.733(4) 0.196(2) 0.065 Uiso 1 1 d D U
H93B H 0.130(7) 0.771(2) 0.163(4) 0.065 Uiso 1 1 d D U
O94 O 0.1586(5) 0.8476(3) 0.1958(4) 0.070(2) Uani 1 1 d D .
H94A H 0.151(7) 0.816(3) 0.174(5) 0.084 Uiso 1 1 d D U
H94B H 0.211(4) 0.844(4) 0.222(4) 0.084 Uiso 1 1 d D U
O95 O 0.2422(5) 0.9027(3) 1.1063(3) 0.0536(19) Uani 1 1 d D .
H95A H 0.204(6) 0.883(3) 1.125(5) 0.064 Uiso 1 1 d D U
H95B H 0.237(7) 0.9360(13) 1.118(5) 0.064 Uiso 1 1 d D U
N1 N 0.6364(4) 0.6402(2) 0.9700(3) 0.0124(11) Uani 1 1 d . U
N2 N 0.6727(3) 0.7423(2) 0.9452(2) 0.0074(10) Uani 1 1 d . U
N3 N 0.8316(3) 0.7621(2) 1.0236(2) 0.0106(11) Uani 1 1 d . U
N4 N 0.5586(3) 0.9240(2) 0.8913(3) 0.0115(11) Uani 1 1 d . U
N5 N 0.5571(3) 0.8162(2) 0.8764(2) 0.0076(10) Uani 1 1 d . U
N6 N 0.4144(3) 0.7962(2) 0.7841(3) 0.0098(11) Uani 1 1 d . U
N7 N 0.5328(3) 0.8945(2) 0.7501(3) 0.0115(11) Uani 1 1 d . U
N8 N 0.3748(3) 0.9282(2) 0.7805(3) 0.0096(11) Uani 1 1 d . U
N9 N 0.3656(3) 0.8785(2) 0.8891(2) 0.0114(11) Uani 1 1 d . U
N10 N 0.3484(4) 0.9672(2) 0.5775(3) 0.0153(12) Uani 1 1 d . U
N11 N 0.2507(3) 1.0027(2) 0.7134(2) 0.0111(11) Uani 1 1 d . U
N12 N 0.1778(4) 1.0236(2) 0.8641(3) 0.0160(12) Uani 1 1 d . U
C1 C 0.6246(5) 0.5878(3) 0.9860(3) 0.0177(14) Uani 1 1 d . U
H1 H 0.6710 0.5712 1.0188 0.021 Uiso 1 1 calc R U
C2 C 0.5479(4) 0.5556(3) 0.9573(3) 0.0163(14) Uani 1 1 d . U
H2 H 0.5440 0.5172 0.9682 0.020 Uiso 1 1 calc R U
C3 C 0.4774(5) 0.5809(3) 0.9127(3) 0.0159(14) Uani 1 1 d . U
H3 H 0.4221 0.5607 0.8939 0.019 Uiso 1 1 calc R U
C4 C 0.4889(4) 0.6359(3) 0.8957(3) 0.0133(13) Uani 1 1 d . U
H4 H 0.4407 0.6542 0.8657 0.016 Uiso 1 1 calc R U
C5 C 0.5705(4) 0.6646(3) 0.9226(3) 0.0095(12) Uani 1 1 d . U
C6 C 0.5927(4) 0.7232(3) 0.9079(3) 0.0084(12) Uani 1 1 d . U
C7 C 0.5426(4) 0.7620(3) 0.8636(3) 0.0074(12) Uani 1 1 d . U
C8 C 0.6970(4) 0.7961(3) 0.9499(3) 0.0101(12) Uani 1 1 d . U
C9 C 0.6287(4) 0.8358(3) 0.9220(3) 0.0091(12) Uani 1 1 d . U
C10 C 0.7954(4) 0.8046(3) 0.9847(3) 0.0110(13) Uani 1 1 d . U
C11 C 0.9219(4) 0.7643(3) 1.0525(3) 0.0143(14) Uani 1 1 d . U
H11 H 0.9473 0.7342 1.0800 0.017 Uiso 1 1 calc R U
C12 C 0.9803(5) 0.8088(3) 1.0442(3) 0.0194(15) Uani 1 1 d . U
H12 H 1.0441 0.8097 1.0665 0.023 Uiso 1 1 calc R U
C13 C 0.9443(4) 0.8514(3) 1.0032(3) 0.0158(14) Uani 1 1 d . U
H13 H 0.9835 0.8818 0.9956 0.019 Uiso 1 1 calc R U
C14 C 0.8498(4) 0.8501(3) 0.9726(3) 0.0129(13) Uani 1 1 d . U
H14 H 0.8232 0.8795 0.9444 0.015 Uiso 1 1 calc R U
C15 C 0.6228(4) 0.8956(3) 0.9366(3) 0.0119(13) Uani 1 1 d . U
C16 C 0.6686(4) 0.9212(3) 0.9927(3) 0.0115(13) Uani 1 1 d . U
H16 H 0.7086 0.9002 1.0255 0.014 Uiso 1 1 calc R U
C17 C 0.6560(4) 0.9783(3) 1.0013(3) 0.0166(14) Uani 1 1 d . U
H17 H 0.6882 0.9967 1.0395 0.020 Uiso 1 1 calc R U
C18 C 0.5963(4) 1.0075(3) 0.9537(3) 0.0172(14) Uani 1 1 d . U
H18 H 0.5885 1.0467 0.9575 0.021 Uiso 1 1 calc R U
C19 C 0.5475(4) 0.9783(3) 0.8997(3) 0.0154(14) Uani 1 1 d . U
H19 H 0.5045 0.9982 0.8676 0.018 Uiso 1 1 calc R U
C20 C 0.4709(4) 0.7521(3) 0.8027(3) 0.0083(12) Uani 1 1 d . U
C21 C 0.4668(4) 0.7036(3) 0.7658(3) 0.0116(13) Uani 1 1 d . U
H21 H 0.5115 0.6745 0.7777 0.014 Uiso 1 1 calc R U
C22 C 0.3963(4) 0.6986(3) 0.7112(3) 0.0140(14) Uani 1 1 d . U
H22 H 0.3900 0.6655 0.6855 0.017 Uiso 1 1 calc R U
C23 C 0.3349(4) 0.7430(3) 0.6948(3) 0.0129(14) Uani 1 1 d . U
H23 H 0.2845 0.7401 0.6583 0.015 Uiso 1 1 calc R U
C24 C 0.3469(4) 0.7907(3) 0.7312(3) 0.0127(13) Uani 1 1 d . U
H24 H 0.3056 0.8213 0.7183 0.015 Uiso 1 1 calc R U
C25 C 0.6212(4) 0.8808(3) 0.7450(3) 0.0134(14) Uani 1 1 d . U
H25 H 0.6502 0.8501 0.7701 0.016 Uiso 1 1 calc R U
C26 C 0.6718(4) 0.9089(3) 0.7053(3) 0.0164(15) Uani 1 1 d . U
H26 H 0.7339 0.8972 0.7020 0.020 Uiso 1 1 calc R U
C27 C 0.6312(4) 0.9544(3) 0.6701(3) 0.0155(14) Uani 1 1 d . U
H27 H 0.6661 0.9756 0.6439 0.019 Uiso 1 1 calc R U
C28 C 0.5373(4) 0.9690(3) 0.6737(3) 0.0135(14) Uani 1 1 d . U
H28 H 0.5072 0.9996 0.6493 0.016 Uiso 1 1 calc R U
C29 C 0.4902(4) 0.9375(3) 0.7139(3) 0.0108(13) Uani 1 1 d . U
C30 C 0.3940(4) 0.9509(3) 0.7256(3) 0.0117(13) Uani 1 1 d . U
C31 C 0.3250(4) 0.9853(3) 0.6880(3) 0.0119(13) Uani 1 1 d . U
C32 C 0.2965(4) 0.9411(3) 0.8052(3) 0.0097(12) Uani 1 1 d . U
C33 C 0.2382(4) 0.9838(3) 0.7726(3) 0.0109(13) Uani 1 1 d . U
C34 C 0.3667(4) 0.8492(3) 0.9439(3) 0.0141(14) Uani 1 1 d . U
H34 H 0.4223 0.8290 0.9616 0.017 Uiso 1 1 calc R U
C35 C 0.2912(5) 0.8466(3) 0.9763(3) 0.0173(15) Uani 1 1 d . U
H35 H 0.2950 0.8263 1.0161 0.021 Uiso 1 1 calc R U
C36 C 0.2099(4) 0.8746(3) 0.9489(3) 0.0185(15) Uani 1 1 d . U
H36 H 0.1557 0.8726 0.9691 0.022 Uiso 1 1 calc R U
C37 C 0.2073(4) 0.9053(3) 0.8925(3) 0.0135(14) Uani 1 1 d . U
H37 H 0.1510 0.9241 0.8732 0.016 Uiso 1 1 calc R U
C38 C 0.2870(4) 0.9086(3) 0.8637(3) 0.0106(13) Uani 1 1 d . U
C39 C 0.3341(4) 1.0057(3) 0.6219(3) 0.0123(13) Uani 1 1 d . U
C40 C 0.3372(5) 1.0623(3) 0.6113(3) 0.0187(15) Uani 1 1 d . U
H40 H 0.3221 1.0879 0.6429 0.022 Uiso 1 1 calc R U
C41 C 0.3629(5) 1.0811(3) 0.5532(4) 0.0278(17) Uani 1 1 d . U
H41 H 0.3689 1.1199 0.5452 0.033 Uiso 1 1 calc R U
C42 C 0.3793(5) 1.0420(3) 0.5074(4) 0.0272(17) Uani 1 1 d . U
H42 H 0.3980 1.0535 0.4677 0.033 Uiso 1 1 calc R U
C43 C 0.3683(5) 0.9860(3) 0.5201(3) 0.0227(16) Uani 1 1 d . U
H43 H 0.3751 0.9597 0.4869 0.027 Uiso 1 1 calc R U
C44 C 0.1610(4) 1.0125(3) 0.7989(3) 0.0112(13) Uani 1 1 d . U
C45 C 0.0782(4) 1.0272(3) 0.7583(3) 0.0116(13) Uani 1 1 d . U
H45 H 0.0697 1.0194 0.7125 0.014 Uiso 1 1 calc R U
C46 C 0.1092(4) 1.0485(3) 0.8884(3) 0.0194(15) Uani 1 1 d . U
H46 H 0.1191 1.0556 0.9343 0.023 Uiso 1 1 calc R U
C47 C 0.0241(5) 1.0646(3) 0.8509(4) 0.0207(16) Uani 1 1 d . U
H47 H -0.0221 1.0833 0.8704 0.025 Uiso 1 1 calc R U
C48 C 0.0076(5) 1.0531(3) 0.7842(3) 0.0174(15) Uani 1 1 d . U
H48 H -0.0507 1.0628 0.7571 0.021 Uiso 1 1 calc R U
C49 C 0.2738(4) 0.6654(3) 1.0763(3) 0.0129(13) Uani 1 1 d . U
H49A H 0.3040 0.6300 1.0667 0.015 Uiso 1 1 calc R U
H49B H 0.2151 0.6554 1.0924 0.015 Uiso 1 1 calc R U
C50 C 0.2450(4) 0.6957(3) 1.0122(3) 0.0133(13) Uani 1 1 d . U
C51 C 0.3034(4) 0.6920(3) 0.9653(3) 0.0127(13) Uani 1 1 d . U
H51 H 0.3631 0.6741 0.9761 0.015 Uiso 1 1 calc R U
C52 C 0.1569(4) 0.7210(3) 0.9934(3) 0.0143(14) Uani 1 1 d . U
H52 H 0.1155 0.7228 1.0244 0.017 Uiso 1 1 calc R U
C53 C 0.2749(4) 0.7144(3) 0.9030(3) 0.0149(14) Uani 1 1 d . U
H53 H 0.3165 0.7125 0.8722 0.018 Uiso 1 1 calc R U
C54 C 0.1271(5) 0.7437(3) 0.9308(3) 0.0169(15) Uani 1 1 d . U
H54 H 0.0674 0.7615 0.9201 0.020 Uiso 1 1 calc R U
C55 C 0.1858(4) 0.7399(3) 0.8845(3) 0.0138(14) Uani 1 1 d . U
C56 C 0.1668(4) 0.7663(3) 0.8171(3) 0.0106(13) Uani 1 1 d . U
H56A H 0.2189 0.7545 0.7947 0.013 Uiso 1 1 calc R U
H56B H 0.1736 0.8071 0.8240 0.013 Uiso 1 1 calc R U
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
O4 Mo1 O3 101.93(19) . .
O4 Mo1 O7 101.1(2) . .
O3 Mo1 O7 98.45(19) . .
O4 Mo1 O5 98.0(2) . .
O3 Mo1 O5 91.80(18) . .
O7 Mo1 O5 155.95(17) . .
O4 Mo1 O6 90.95(17) . .
O3 Mo1 O6 165.17(18) . .
O7 Mo1 O6 86.10(16) . .
O5 Mo1 O6 79.00(16) . .
O4 Mo1 O27 164.90(17) . 4_676
O3 Mo1 O27 92.08(17) . 4_676
O7 Mo1 O27 82.18(16) . 4_676
O5 Mo1 O27 75.73(16) . 4_676
O6 Mo1 O27 74.48(14) . 4_676
O8 Mo2 O9 104.6(2) . .
O8 Mo2 O10 105.0(2) . .
O9 Mo2 O10 98.7(2) . .
O8 Mo2 O7 104.8(2) . .
O9 Mo2 O7 99.0(2) . .
O10 Mo2 O7 139.94(18) . .
O8 Mo2 O25 92.75(19) . 4_676
O9 Mo2 O25 162.1(2) . 4_676
O10 Mo2 O25 72.19(17) . 4_676
O7 Mo2 O25 80.27(16) . 4_676
O13 Mo3 O11 103.8(2) . .
O13 Mo3 O14 100.1(2) . .
O11 Mo3 O14 98.4(2) . .
O13 Mo3 O10 101.5(2) . .
O11 Mo3 O10 99.5(2) . .
O14 Mo3 O10 147.65(18) . .
O13 Mo3 O25 96.9(2) . 4_676
O11 Mo3 O25 158.89(19) . 4_676
O14 Mo3 O25 81.94(16) . 4_676
O10 Mo3 O25 71.84(16) . 4_676
O13 Mo3 O12 167.1(2) . .
O11 Mo3 O12 89.07(19) . .
O14 Mo3 O12 78.65(17) . .
O10 Mo3 O12 74.91(18) . .
O25 Mo3 O12 70.23(15) 4_676 .
O15 Mo4 O16 103.6(2) . .
O15 Mo4 O14 97.1(2) . .
O16 Mo4 O14 101.64(19) . .
O15 Mo4 O18 100.1(2) . .
O16 Mo4 O18 98.92(19) . .
O14 Mo4 O18 149.24(17) . .
O15 Mo4 O21 167.88(17) . .
O16 Mo4 O21 88.38(17) . .
O14 Mo4 O21 78.54(17) . .
O18 Mo4 O21 79.44(17) . .
O15 Mo4 O26 86.22(17) . 4_676
O16 Mo4 O26 167.77(18) . 4_676
O14 Mo4 O26 84.06(15) . 4_676
O18 Mo4 O26 71.85(15) . 4_676
O21 Mo4 O26 82.12(14) . 4_676
O17 Mo5 O19 104.1(2) . .
O17 Mo5 O18 100.29(19) . .
O19 Mo5 O18 96.49(19) . .
O17 Mo5 O20 96.97(19) . .
O19 Mo5 O20 101.02(18) . .
O18 Mo5 O20 151.57(18) . .
O17 Mo5 O26 95.15(19) . 4_676
O19 Mo5 O26 159.57(19) . 4_676
O18 Mo5 O26 73.07(16) . 4_676
O20 Mo5 O26 83.06(16) . 4_676
O17 Mo5 O22 163.54(19) . .
O19 Mo5 O22 90.42(18) . .
O18 Mo5 O22 85.43(16) . .
O20 Mo5 O22 72.30(16) . .
O26 Mo5 O22 71.59(15) 4_676 .
O23 Mo6 O24 104.4(2) . .
O23 Mo6 O5 98.4(2) . .
O24 Mo6 O5 101.49(18) . .
O23 Mo6 O20 102.57(19) . .
O24 Mo6 O20 98.03(18) . .
O5 Mo6 O20 146.72(17) . .
O23 Mo6 O22 94.00(17) . .
O24 Mo6 O22 161.18(18) . .
O5 Mo6 O22 79.47(16) . .
O20 Mo6 O22 73.57(16) . .
O23 Mo6 O27 168.04(17) . 4_676
O24 Mo6 O27 86.72(17) . 4_676
O5 Mo6 O27 74.68(17) . 4_676
O20 Mo6 O27 79.84(16) . 4_676
O22 Mo6 O27 75.33(14) . 4_676
N2 Ni1 O2 171.85(18) . .
N2 Ni1 O1 99.00(19) . .
O2 Ni1 O1 89.13(18) . .
N2 Ni1 N1 78.3(2) . .
O2 Ni1 N1 101.5(2) . .
O1 Ni1 N1 89.1(2) . .
N2 Ni1 N3 79.0(2) . .
O2 Ni1 N3 101.6(2) . .
O1 Ni1 N3 90.30(19) . .
N1 Ni1 N3 156.9(2) . .
N2 Ni1 O3 86.16(18) . .
O2 Ni1 O3 85.71(17) . .
O1 Ni1 O3 174.81(19) . .
N1 Ni1 O3 92.48(18) . .
N3 Ni1 O3 90.18(18) . .
N8 Ni2 N5 179.3(2) . .
N8 Ni2 N9 77.9(2) . .
N5 Ni2 N9 101.91(19) . .
N8 Ni2 N4 101.9(2) . .
N5 Ni2 N4 78.7(2) . .
N9 Ni2 N4 91.11(19) . .
N8 Ni2 N7 78.6(2) . .
N5 Ni2 N7 101.65(19) . .
N9 Ni2 N7 156.2(2) . .
N4 Ni2 N7 90.4(2) . .
N8 Ni2 N6 102.2(2) . .
N5 Ni2 N6 77.2(2) . .
N9 Ni2 N6 95.10(19) . .
N4 Ni2 N6 155.8(2) . .
N7 Ni2 N6 93.19(19) . .
O21 P1 O6 110.0(2) . .
O21 P1 O22 108.0(2) . .
O6 P1 O22 114.9(2) . .
O21 P1 C49 107.5(3) . .
O6 P1 C49 111.1(3) . .
O22 P1 C49 104.9(3) . .
O25 P2 O26 109.6(2) . .
O25 P2 O27 111.0(2) . .
O26 P2 O27 112.9(2) . .
O25 P2 C56 110.2(3) . .
O26 P2 C56 109.2(3) . .
O27 P2 C56 103.7(3) . .
Ni1 O1 H1C 114(5) . .
Ni1 O1 H1D 115(5) . .
H1C O1 H1D 109(4) . .
Ni1 O2 H2C 119(5) . .
Ni1 O2 H2D 110(4) . .
H2C O2 H2D 101(4) . .
Mo1 O3 Ni1 142.8(2) . .
Mo6 O5 Mo1 118.3(2) . .
P1 O6 Mo1 130.4(2) . .
Mo1 O7 Mo2 161.8(2) . .
Mo2 O10 Mo3 115.6(2) . .
Mo3 O14 Mo4 145.9(3) . .
Mo5 O18 Mo4 123.3(2) . .
Mo5 O20 Mo6 121.2(2) . .
P1 O21 Mo4 130.9(2) . .
P1 O22 Mo6 125.8(2) . .
P1 O22 Mo5 133.3(2) . .
Mo6 O22 Mo5 91.67(15) . .
P2 O25 Mo3 138.6(2) . 4_575
P2 O25 Mo2 132.5(2) . 4_575
Mo3 O25 Mo2 88.21(15) 4_575 4_575
P2 O26 Mo5 128.0(2) . 4_575
P2 O26 Mo4 137.2(2) . 4_575
Mo5 O26 Mo4 91.76(14) 4_575 4_575
P2 O27 Mo1 134.2(2) . 4_575
P2 O27 Mo6 127.8(2) . 4_575
Mo1 O27 Mo6 88.89(14) 4_575 4_575
H90A O90 H90B 103(5) . .
H91B O91 H91A 107(5) . .
H92A O92 H92B 113(5) . .
H93A O93 H93B 102(4) . .
H94A O94 H94B 103(5) . .
H95A O95 H95B 107(5) . .
C1 N1 C5 118.9(6) . .
C1 N1 Ni1 125.6(5) . .
C5 N1 Ni1 115.5(4) . .
C8 N2 C6 123.7(5) . .
C8 N2 Ni1 115.8(4) . .
C6 N2 Ni1 118.9(4) . .
C11 N3 C10 118.8(6) . .
C11 N3 Ni1 126.4(5) . .
C10 N3 Ni1 113.1(4) . .
C19 N4 C15 118.7(6) . .
C19 N4 Ni2 125.5(4) . .
C15 N4 Ni2 114.2(4) . .
C7 N5 C9 123.5(5) . .
C7 N5 Ni2 119.4(4) . .
C9 N5 Ni2 117.1(4) . .
C24 N6 C20 118.1(6) . .
C24 N6 Ni2 125.9(4) . .
C20 N6 Ni2 114.0(4) . .
C25 N7 C29 119.2(5) . .
C25 N7 Ni2 125.1(4) . .
C29 N7 Ni2 113.2(4) . .
C30 N8 C32 122.8(5) . .
C30 N8 Ni2 118.4(4) . .
C32 N8 Ni2 118.8(4) . .
C34 N9 C38 119.3(5) . .
C34 N9 Ni2 125.1(4) . .
C38 N9 Ni2 114.8(4) . .
C39 N10 C43 117.1(6) . .
C31 N11 C33 119.8(5) . .
C46 N12 C44 117.0(6) . .
N1 C1 C2 123.4(7) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 118.3(7) . .
C3 C2 H2 120.9 . .
C1 C2 H2 120.9 . .
C4 C3 C2 118.7(6) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C3 C4 C5 120.1(6) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N1 C5 C4 120.3(6) . .
N1 C5 C6 113.8(5) . .
C4 C5 C6 125.8(6) . .
N2 C6 C7 115.8(6) . .
N2 C6 C5 113.4(5) . .
C7 C6 C5 130.8(6) . .
N5 C7 C6 117.9(6) . .
N5 C7 C20 112.5(5) . .
C6 C7 C20 129.5(6) . .
N2 C8 C9 117.9(6) . .
N2 C8 C10 112.5(5) . .
C9 C8 C10 129.6(6) . .
N5 C9 C8 115.8(6) . .
N5 C9 C15 114.8(5) . .
C8 C9 C15 129.4(6) . .
N3 C10 C14 122.1(6) . .
N3 C10 C8 114.8(5) . .
C14 C10 C8 122.7(6) . .
N3 C11 C12 122.7(7) . .
N3 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C13 C12 C11 118.6(6) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
C12 C13 C14 119.6(6) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C10 C14 C13 118.1(6) . .
C10 C14 H14 121.0 . .
C13 C14 H14 121.0 . .
N4 C15 C16 121.2(6) . .
N4 C15 C9 113.6(6) . .
C16 C15 C9 124.9(6) . .
C15 C16 C17 119.4(6) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 119.1(6) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C19 118.5(6) . .
C17 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
N4 C19 C18 122.8(6) . .
N4 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
N6 C20 C21 122.4(6) . .
N6 C20 C7 113.9(5) . .
C21 C20 C7 123.5(6) . .
C22 C21 C20 118.4(6) . .
C22 C21 H21 120.8 . .
C20 C21 H21 120.8 . .
C21 C22 C23 118.5(6) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
C24 C23 C22 119.8(6) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
N6 C24 C23 122.5(6) . .
N6 C24 H24 118.8 . .
C23 C24 H24 118.8 . .
N7 C25 C26 122.8(6) . .
N7 C25 H25 118.6 . .
C26 C25 H25 118.6 . .
C25 C26 C27 119.1(6) . .
C25 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
C26 C27 C28 119.1(6) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C29 C28 C27 118.2(6) . .
C29 C28 H28 120.9 . .
C27 C28 H28 120.9 . .
N7 C29 C28 121.6(5) . .
N7 C29 C30 114.7(5) . .
C28 C29 C30 123.5(6) . .
N8 C30 C31 118.4(5) . .
N8 C30 C29 113.2(5) . .
C31 C30 C29 128.4(6) . .
N11 C31 C30 119.9(5) . .
N11 C31 C39 117.9(6) . .
C30 C31 C39 122.2(5) . .
N8 C32 C33 116.6(5) . .
N8 C32 C38 113.4(5) . .
C33 C32 C38 130.0(5) . .
N11 C33 C32 120.8(5) . .
N11 C33 C44 114.0(5) . .
C32 C33 C44 125.2(5) . .
N9 C34 C35 123.3(6) . .
N9 C34 H34 118.4 . .
C35 C34 H34 118.4 . .
C34 C35 C36 117.7(6) . .
C34 C35 H35 121.2 . .
C36 C35 H35 121.2 . .
C37 C36 C35 120.1(6) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 119.8(6) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
N9 C38 C37 119.7(6) . .
N9 C38 C32 114.0(5) . .
C37 C38 C32 126.3(6) . .
N10 C39 C40 123.7(6) . .
N10 C39 C31 117.0(6) . .
C40 C39 C31 118.9(6) . .
C39 C40 C41 118.5(7) . .
C39 C40 H40 120.8 . .
C41 C40 H40 120.8 . .
C42 C41 C40 118.4(7) . .
C42 C41 H41 120.8 . .
C40 C41 H41 120.8 . .
C43 C42 C41 119.2(7) . .
C43 C42 H42 120.4 . .
C41 C42 H42 120.4 . .
N10 C43 C42 122.8(7) . .
N10 C43 H43 118.6 . .
C42 C43 H43 118.6 . .
N12 C44 C45 122.8(6) . .
N12 C44 C33 116.3(5) . .
C45 C44 C33 121.0(6) . .
C44 C45 C48 119.7(6) . .
C44 C45 H45 120.2 . .
C48 C45 H45 120.2 . .
N12 C46 C47 123.8(7) . .
N12 C46 H46 118.1 . .
C47 C46 H46 118.1 . .
C46 C47 C48 118.8(6) . .
C46 C47 H47 120.6 . .
C48 C47 H47 120.6 . .
C45 C48 C47 118.0(6) . .
C45 C48 H48 121.0 . .
C47 C48 H48 121.0 . .
C50 C49 P1 120.2(5) . .
C50 C49 H49A 107.3 . .
P1 C49 H49A 107.3 . .
C50 C49 H49B 107.3 . .
P1 C49 H49B 107.3 . .
H49A C49 H49B 106.9 . .
C52 C50 C51 117.7(6) . .
C52 C50 C49 123.2(6) . .
C51 C50 C49 118.5(6) . .
C53 C51 C50 120.4(6) . .
C53 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C50 C52 C54 122.6(6) . .
C50 C52 H52 118.7 . .
C54 C52 H52 118.7 . .
C51 C53 C55 121.6(6) . .
C51 C53 H53 119.2 . .
C55 C53 H53 119.2 . .
C55 C54 C52 119.3(6) . .
C55 C54 H54 120.3 . .
C52 C54 H54 120.3 . .
C54 C55 C53 118.4(6) . .
C54 C55 C56 125.2(6) . .
C53 C55 C56 116.0(5) . .
C55 C56 P2 123.2(4) . .
C55 C56 H56A 106.5 . .
P2 C56 H56A 106.5 . .
C55 C56 H56B 106.5 . .
P2 C56 H56B 106.5 . .
H56A C56 H56B 106.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O4 1.695(4) .
Mo1 O3 1.748(4) .
Mo1 O7 1.872(4) .
Mo1 O5 1.946(4) .
Mo1 O6 2.221(4) .
Mo1 O27 2.305(4) 4_676
Mo2 O8 1.690(5) .
Mo2 O9 1.693(5) .
Mo2 O10 1.897(4) .
Mo2 O7 1.906(4) .
Mo2 O25 2.330(4) 4_676
Mo3 O13 1.688(5) .
Mo3 O11 1.719(5) .
Mo3 O14 1.876(4) .
Mo3 O10 1.930(4) .
Mo3 O25 2.323(4) 4_676
Mo3 O12 2.417(4) .
Mo4 O15 1.701(4) .
Mo4 O16 1.717(4) .
Mo4 O14 1.910(4) .
Mo4 O18 1.910(4) .
Mo4 O21 2.277(4) .
Mo4 O26 2.364(4) 4_676
Mo5 O17 1.700(4) .
Mo5 O19 1.725(4) .
Mo5 O18 1.906(4) .
Mo5 O20 1.915(4) .
Mo5 O26 2.315(4) 4_676
Mo5 O22 2.352(4) .
Mo6 O23 1.709(4) .
Mo6 O24 1.725(4) .
Mo6 O5 1.884(4) .
Mo6 O20 1.915(4) .
Mo6 O22 2.298(4) .
Mo6 O27 2.391(4) 4_676
Ni1 N2 2.003(5) .
Ni1 O2 2.022(5) .
Ni1 O1 2.055(4) .
Ni1 N1 2.070(5) .
Ni1 N3 2.080(5) .
Ni1 O3 2.085(4) .
Ni2 N8 2.001(5) .
Ni2 N5 2.017(5) .
Ni2 N9 2.083(5) .
Ni2 N4 2.085(5) .
Ni2 N7 2.090(5) .
Ni2 N6 2.124(5) .
P1 O21 1.530(4) .
P1 O6 1.533(4) .
P1 O22 1.560(4) .
P1 C49 1.810(6) .
P2 O25 1.529(5) .
P2 O26 1.538(4) .
P2 O27 1.539(4) .
P2 C56 1.793(6) .
O1 H1C 0.84(2) .
O1 H1D 0.85(2) .
O2 H2C 0.85(2) .
O2 H2D 0.84(2) .
O25 Mo3 2.323(4) 4_575
O25 Mo2 2.330(4) 4_575
O26 Mo5 2.314(4) 4_575
O26 Mo4 2.364(4) 4_575
O27 Mo1 2.305(4) 4_575
O27 Mo6 2.391(4) 4_575
O90 H90A 0.93(4) .
O90 H90B 0.85(2) .
O91 H91B 0.84(2) .
O91 H91A 0.84(2) .
O92 H92A 0.82(2) .
O92 H92B 0.84(2) .
O93 H93A 0.86(2) .
O93 H93B 0.89(2) .
O94 H94A 0.88(2) .
O94 H94B 0.85(2) .
O95 H95A 0.86(2) .
O95 H95B 0.84(2) .
N1 C1 1.317(8) .
N1 C5 1.366(8) .
N2 C8 1.333(8) .
N2 C6 1.345(8) .
N3 C11 1.329(8) .
N3 C10 1.343(8) .
N4 C19 1.327(8) .
N4 C15 1.371(8) .
N5 C7 1.333(8) .
N5 C9 1.350(8) .
N6 C24 1.333(8) .
N6 C20 1.348(8) .
N7 C25 1.336(7) .
N7 C29 1.354(8) .
N8 C30 1.331(8) .
N8 C32 1.354(7) .
N9 C34 1.330(8) .
N9 C38 1.365(8) .
N10 C39 1.343(8) .
N10 C43 1.348(8) .
N11 C31 1.339(7) .
N11 C33 1.348(8) .
N12 C46 1.328(8) .
N12 C44 1.351(8) .
C1 C2 1.389(9) .
C1 H1 0.9500 .
C2 C3 1.383(9) .
C2 H2 0.9500 .
C3 C4 1.382(9) .
C3 H3 0.9500 .
C4 C5 1.387(9) .
C4 H4 0.9500 .
C5 C6 1.485(8) .
C6 C7 1.409(9) .
C7 C20 1.496(9) .
C8 C9 1.415(9) .
C8 C10 1.483(8) .
C9 C15 1.468(9) .
C10 C14 1.391(9) .
C11 C12 1.387(9) .
C11 H11 0.9500 .
C12 C13 1.369(10) .
C12 H12 0.9500 .
C13 C14 1.392(9) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.372(9) .
C16 C17 1.396(9) .
C16 H16 0.9500 .
C17 C18 1.377(10) .
C17 H17 0.9500 .
C18 C19 1.395(9) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.385(9) .
C21 C22 1.381(9) .
C21 H21 0.9500 .
C22 C23 1.384(9) .
C22 H22 0.9500 .
C23 C24 1.363(9) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.367(8) .
C25 H25 0.9500 .
C26 C27 1.382(9) .
C26 H26 0.9500 .
C27 C28 1.410(8) .
C27 H27 0.9500 .
C28 C29 1.386(8) .
C28 H28 0.9500 .
C29 C30 1.481(8) .
C30 C31 1.411(9) .
C31 C39 1.480(8) .
C32 C33 1.415(9) .
C32 C38 1.465(9) .
C33 C44 1.490(8) .
C34 C35 1.374(8) .
C34 H34 0.9500 .
C35 C36 1.378(9) .
C35 H35 0.9500 .
C36 C37 1.374(9) .
C36 H36 0.9500 .
C37 C38 1.385(8) .
C37 H37 0.9500 .
C39 C40 1.374(9) .
C40 C41 1.395(9) .
C40 H40 0.9500 .
C41 C42 1.381(11) .
C41 H41 0.9500 .
C42 C43 1.381(11) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.374(9) .
C45 C48 1.379(8) .
C45 H45 0.9500 .
C46 C47 1.381(9) .
C46 H46 0.9500 .
C47 C48 1.385(10) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.503(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C52 1.395(9) .
C50 C51 1.395(8) .
C51 C53 1.387(9) .
C51 H51 0.9500 .
C52 C54 1.398(9) .
C52 H52 0.9500 .
C53 C55 1.409(9) .
C53 H53 0.9500 .
C54 C55 1.390(8) .
C54 H54 0.9500 .
C55 C56 1.509(9) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 355 137 ' '
2 0.014 0.864 0.069 19 3 ' '
3 -0.014 0.136 0.931 19 3 ' '
4 0.500 1.000 0.500 356 137 ' '
5 0.486 0.364 0.431 20 3 ' '
6 0.514 0.636 0.569 19 2 ' '
