#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/60/7036004.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_7036004
loop_
_publ_author_name
'Hatnean, Jillian A.'
'Johnson, Samuel A.'
_publ_section_title
;
 Diamagnetic molybdenum nitride complexes supported by diligating tripodal
 triamido-phosphine ligands as precursors to paramagnetic phosphine
 donors.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14925
_journal_page_last               14936
_journal_paper_doi               10.1039/c5dt01415h
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C84 H84 Mo4 N16 Ni P4, 6(C4 H8 O)'
_chemical_formula_sum            'C108 H132 Mo4 N16 Ni O6 P4'
_chemical_formula_weight         2316.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-04-16T17:56:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-06-26 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   24.8542(12)
_cell_length_b                   24.8542(12)
_cell_length_c                   29.932(3)
_cell_measurement_reflns_used    8461
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.33
_cell_volume                     16012.8(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            60145
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.9493
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7176
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         16009
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+8.3591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                14650
_reflns_number_total             16009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01415h1.cif
_cod_data_source_block           5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035997--7036004.cif.
;
_cod_original_cell_volume        16012.7(19)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7036004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Ni1 Ni 1 1 0.17104(2) 0.01749(15) Uani 1 3 d S
Ni2 Ni 0.6667 0.3333 0.01486(2) 0.01943(15) Uani 1 3 d S
Mo1 Mo 0.776828(13) 0.863454(13) 0.228562(9) 0.02137(7) Uani 1 1 d .
Mo2 Mo 1 1 -0.000643(15) 0.01850(10) Uani 1 3 d S
Mo3 Mo 0.753663(13) 0.194737(13) 0.067576(9) 0.02139(7) Uani 1 1 d .
Mo4 Mo 0.6667 0.3333 -0.157092(17) 0.02399(11) Uani 1 3 d S
P1 P 0.90592(4) 0.94380(4) 0.19512(3) 0.02045(17) Uani 1 1 d .
P2 P 1 1 0.09893(5) 0.0190(3) Uani 1 3 d S
P3 P 0.70305(4) 0.27554(4) 0.03831(3) 0.02177(18) Uani 1 1 d .
P4 P 0.6667 0.3333 -0.05764(5) 0.0226(3) Uani 1 3 d S
N1 N 0.81138(13) 0.81464(13) 0.20425(9) 0.0226(6) Uani 1 1 d .
N2 N 0.83317(13) 0.91538(13) 0.27566(9) 0.0227(6) Uani 1 1 d .
N3 N 0.78108(13) 0.91983(13) 0.18154(10) 0.0236(6) Uani 1 1 d .
N4 N 0.70498(14) 0.81803(14) 0.24733(10) 0.0279(7) Uani 1 1 d .
N5 N 1.08325(12) 1.03250(13) 0.02386(9) 0.0201(6) Uani 1 1 d .
N6 N 1 1 -0.05571(17) 0.0250(11) Uani 1 3 d S
N7 N 0.71411(13) 0.21402(13) 0.11598(9) 0.0223(6) Uani 1 1 d .
N8 N 0.69064(13) 0.15510(13) 0.02153(9) 0.0228(6) Uani 1 1 d .
N9 N 0.81771(13) 0.27380(13) 0.04368(9) 0.0224(6) Uani 1 1 d .
N10 N 0.78191(14) 0.14994(14) 0.08389(10) 0.0274(7) Uani 1 1 d .
N11 N 0.65037(14) 0.39694(14) -0.13280(10) 0.0251(6) Uani 1 1 d .
N12 N 0.6667 0.3333 -0.21230(18) 0.0317(12) Uani 1 3 d S
O1 O 0.14960(14) 0.59680(16) 0.25046(10) 0.0476(8) Uani 1 1 d .
O2 O 0.82230(14) 0.90523(15) 0.07112(11) 0.0502(8) Uani 1 1 d .
O3 O 0.90973(15) 1.08535(14) 0.27831(11) 0.0492(8) Uani 1 1 d .
O4 O 0.55403(16) 0.14622(16) 0.10484(12) 0.0581(9) Uani 1 1 d .
C1 C 0.87218(16) 0.85875(15) 0.18477(12) 0.0240(7) Uani 1 1 d .
H1A H 0.8689 0.8523 0.152 0.029 Uiso 1 1 calc R
H1B H 0.9026 0.8471 0.1957 0.029 Uiso 1 1 calc R
C2 C 0.89606(15) 0.94863(16) 0.25672(11) 0.0208(7) Uani 1 1 d .
H2A H 0.9211 0.9333 0.272 0.025 Uiso 1 1 calc R
H2B H 0.9144 0.9931 0.2646 0.025 Uiso 1 1 calc R
C3 C 0.84729(15) 0.96164(16) 0.17132(12) 0.0248(7) Uani 1 1 d .
H3A H 0.8582 1.0038 0.1814 0.03 Uiso 1 1 calc R
H3B H 0.8519 0.9634 0.1384 0.03 Uiso 1 1 calc R
C4 C 0.79474(17) 0.75134(16) 0.20550(12) 0.0267(8) Uani 1 1 d .
C5 C 0.7491(2) 0.71184(19) 0.23523(16) 0.0439(11) Uani 1 1 d .
H5 H 0.7282 0.7272 0.2532 0.053 Uiso 1 1 calc R
C6 C 0.7338(2) 0.6500(2) 0.23895(18) 0.0561(13) Uani 1 1 d .
H6 H 0.7024 0.6232 0.2593 0.067 Uiso 1 1 calc R
C7 C 0.7643(3) 0.6277(2) 0.21310(18) 0.0543(13) Uani 1 1 d .
H7 H 0.7546 0.5857 0.2161 0.065 Uiso 1 1 calc R
C8 C 0.8086(2) 0.66605(19) 0.18314(15) 0.0417(10) Uani 1 1 d .
H8 H 0.8289 0.6503 0.165 0.05 Uiso 1 1 calc R
C9 C 0.8239(2) 0.72731(18) 0.17917(13) 0.0352(9) Uani 1 1 d .
H9 H 0.8547 0.7534 0.1582 0.042 Uiso 1 1 calc R
C10 C 0.82730(17) 0.92672(17) 0.32143(11) 0.0260(7) Uani 1 1 d .
C11 C 0.7677(2) 0.9036(2) 0.33915(13) 0.0370(9) Uani 1 1 d .
H11 H 0.7321 0.8793 0.3212 0.044 Uiso 1 1 calc R
C12 C 0.7609(2) 0.9166(2) 0.38341(15) 0.0469(11) Uani 1 1 d .
H12 H 0.7204 0.9008 0.3955 0.056 Uiso 1 1 calc R
C13 C 0.8112(3) 0.9515(2) 0.40944(14) 0.0498(12) Uani 1 1 d .
H13 H 0.806 0.9608 0.4394 0.06 Uiso 1 1 calc R
C14 C 0.8699(2) 0.9735(2) 0.39233(13) 0.0422(10) Uani 1 1 d .
H14 H 0.9052 0.9968 0.4108 0.051 Uiso 1 1 calc R
C15 C 0.8777(2) 0.96165(19) 0.34829(13) 0.0341(9) Uani 1 1 d .
H15 H 0.9184 0.9779 0.3365 0.041 Uiso 1 1 calc R
C16 C 0.73703(17) 0.92837(17) 0.15711(12) 0.0267(7) Uani 1 1 d .
C17 C 0.67614(18) 0.87882(19) 0.15339(14) 0.0346(9) Uani 1 1 d .
H17 H 0.6645 0.8405 0.1679 0.042 Uiso 1 1 calc R
C18 C 0.6331(2) 0.8854(2) 0.12877(16) 0.0460(11) Uani 1 1 d .
H18 H 0.592 0.8512 0.1262 0.055 Uiso 1 1 calc R
C19 C 0.6484(2) 0.9404(2) 0.10780(17) 0.0504(12) Uani 1 1 d .
H19 H 0.6181 0.9443 0.091 0.061 Uiso 1 1 calc R
C20 C 0.7086(2) 0.9902(2) 0.11154(16) 0.0481(11) Uani 1 1 d .
H20 H 0.7198 1.0286 0.0975 0.058 Uiso 1 1 calc R
C21 C 0.75231(19) 0.98348(19) 0.13581(14) 0.0363(9) Uani 1 1 d .
H21 H 0.7936 1.0174 0.1379 0.044 Uiso 1 1 calc R
C22 C 1.07851(14) 1.03728(15) 0.07276(11) 0.0199(7) Uani 1 1 d .
H22A H 1.1 1.082 0.0805 0.024 Uiso 1 1 calc R
H22B H 1.1021 1.0195 0.087 0.024 Uiso 1 1 calc R
C23 C 1.14238(16) 1.05041(16) 0.00640(11) 0.0231(7) Uani 1 1 d .
C24 C 1.19671(17) 1.08903(17) 0.02961(13) 0.0302(8) Uani 1 1 d .
H24 H 1.1946 1.1047 0.0581 0.036 Uiso 1 1 calc R
C25 C 1.25453(18) 1.1049(2) 0.01115(15) 0.0402(10) Uani 1 1 d .
H25 H 1.2914 1.1308 0.0274 0.048 Uiso 1 1 calc R
C26 C 1.2585(2) 1.0835(2) -0.02997(16) 0.0434(11) Uani 1 1 d .
H26 H 1.2979 1.0943 -0.0422 0.052 Uiso 1 1 calc R
C27 C 1.2048(2) 1.0461(2) -0.05365(14) 0.0387(10) Uani 1 1 d .
H27 H 1.2074 1.0316 -0.0825 0.046 Uiso 1 1 calc R
C28 C 1.14705(17) 1.02941(18) -0.03576(12) 0.0287(8) Uani 1 1 d .
H28 H 1.1105 1.0035 -0.0524 0.034 Uiso 1 1 calc R
C29 C 0.69779(17) 0.25993(16) 0.09967(11) 0.0236(7) Uani 1 1 d .
H29A H 0.7251 0.2998 0.115 0.028 Uiso 1 1 calc R
H29B H 0.6547 0.2461 0.1092 0.028 Uiso 1 1 calc R
C30 C 0.66516(16) 0.19622(15) 0.01253(12) 0.0232(7) Uani 1 1 d .
H30A H 0.6211 0.1741 0.0221 0.028 Uiso 1 1 calc R
H30B H 0.6654 0.2016 -0.0203 0.028 Uiso 1 1 calc R
C31 C 0.78713(15) 0.30695(16) 0.02554(12) 0.0235(7) Uani 1 1 d .
H31A H 0.7918 0.3086 -0.0074 0.028 Uiso 1 1 calc R
H31B H 0.8102 0.3503 0.0365 0.028 Uiso 1 1 calc R
C32 C 0.69767(15) 0.19243(16) 0.16054(11) 0.0235(7) Uani 1 1 d .
C33 C 0.68835(18) 0.13422(18) 0.17189(12) 0.0310(8) Uani 1 1 d .
H33 H 0.6935 0.1096 0.1499 0.037 Uiso 1 1 calc R
C34 C 0.6717(2) 0.1118(2) 0.21477(14) 0.0415(10) Uani 1 1 d .
H34 H 0.6657 0.072 0.2221 0.05 Uiso 1 1 calc R
C35 C 0.6637(2) 0.1465(2) 0.24709(13) 0.0409(10) Uani 1 1 d .
H35 H 0.6518 0.1306 0.2765 0.049 Uiso 1 1 calc R
C36 C 0.6732(2) 0.2040(2) 0.23626(14) 0.0383(9) Uani 1 1 d .
H36 H 0.6681 0.2283 0.2585 0.046 Uiso 1 1 calc R
C37 C 0.69025(17) 0.22748(18) 0.19337(12) 0.0302(8) Uani 1 1 d .
H37 H 0.6968 0.2676 0.1865 0.036 Uiso 1 1 calc R
C38 C 0.66753(17) 0.10077(16) -0.00448(12) 0.0266(7) Uani 1 1 d .
C39 C 0.69626(19) 0.06479(18) -0.00209(14) 0.0350(9) Uani 1 1 d .
H39 H 0.7299 0.0761 0.0179 0.042 Uiso 1 1 calc R
C40 C 0.6759(2) 0.0128(2) -0.02883(15) 0.0437(11) Uani 1 1 d .
H40 H 0.6958 -0.0112 -0.0269 0.052 Uiso 1 1 calc R
C41 C 0.6274(2) -0.00473(19) -0.05814(15) 0.0461(11) Uani 1 1 d .
H41 H 0.6141 -0.0403 -0.0766 0.055 Uiso 1 1 calc R
C42 C 0.5981(2) 0.0299(2) -0.06046(15) 0.0438(11) Uani 1 1 d .
H42 H 0.5644 0.0179 -0.0805 0.053 Uiso 1 1 calc R
C43 C 0.61752(18) 0.08180(19) -0.03391(14) 0.0359(9) Uani 1 1 d .
H43 H 0.5966 0.1049 -0.0357 0.043 Uiso 1 1 calc R
C44 C 0.88311(17) 0.30438(17) 0.03927(12) 0.0257(7) Uani 1 1 d .
C45 C 0.91663(18) 0.28660(18) 0.06725(13) 0.0327(8) Uani 1 1 d .
H45 H 0.8957 0.2545 0.0886 0.039 Uiso 1 1 calc R
C46 C 0.98080(19) 0.3164(2) 0.06337(16) 0.0426(10) Uani 1 1 d .
H46 H 1.0034 0.304 0.0822 0.051 Uiso 1 1 calc R
C47 C 1.0123(2) 0.3629(2) 0.03349(17) 0.0487(12) Uani 1 1 d .
H47 H 1.0563 0.383 0.0317 0.058 Uiso 1 1 calc R
C48 C 0.9796(2) 0.3805(2) 0.00575(16) 0.0442(11) Uani 1 1 d .
H48 H 1.0012 0.4125 -0.0156 0.053 Uiso 1 1 calc R
C49 C 0.91555(18) 0.35191(19) 0.00872(13) 0.0334(8) Uani 1 1 d .
H49 H 0.8936 0.3649 -0.0103 0.04 Uiso 1 1 calc R
C50 C 0.64686(18) 0.38931(17) -0.08399(11) 0.0267(8) Uani 1 1 d .
H50A H 0.6039 0.377 -0.0749 0.032 Uiso 1 1 calc R
H50B H 0.6745 0.4307 -0.0707 0.032 Uiso 1 1 calc R
C51 C 0.64530(16) 0.44701(17) -0.15015(12) 0.0270(8) Uani 1 1 d .
C52 C 0.62640(19) 0.4810(2) -0.12405(14) 0.0371(9) Uani 1 1 d .
H52 H 0.6149 0.4698 -0.0938 0.045 Uiso 1 1 calc R
C53 C 0.6245(2) 0.5311(2) -0.14230(16) 0.0459(11) Uani 1 1 d .
H53 H 0.611 0.5537 -0.1244 0.055 Uiso 1 1 calc R
C54 C 0.6414(3) 0.5486(2) -0.18528(19) 0.0576(13) Uani 1 1 d .
H54 H 0.6415 0.5841 -0.197 0.069 Uiso 1 1 calc R
C55 C 0.6585(3) 0.5147(3) -0.21168(18) 0.0616(15) Uani 1 1 d .
H55 H 0.6689 0.5259 -0.2421 0.074 Uiso 1 1 calc R
C56 C 0.6607(2) 0.4644(2) -0.19458(14) 0.0423(10) Uani 1 1 d .
H56 H 0.6728 0.4414 -0.2133 0.051 Uiso 1 1 calc R
C57 C 0.0907(2) 0.5426(2) 0.25912(16) 0.0487(11) Uani 1 1 d .
H57A H 0.0751 0.5456 0.2889 0.058 Uiso 1 1 calc R
H57B H 0.0947 0.5049 0.2584 0.058 Uiso 1 1 calc R
C58 C 0.0486(3) 0.5396(3) 0.2245(2) 0.104(3) Uani 1 1 d .
H58A H 0.038 0.5039 0.2045 0.124 Uiso 1 1 calc R
H58B H 0.0098 0.5339 0.238 0.124 Uiso 1 1 calc R
C59 C 0.0782(2) 0.5960(3) 0.1996(2) 0.0704(17) Uani 1 1 d .
H59A H 0.0618 0.6235 0.2085 0.084 Uiso 1 1 calc R
H59B H 0.071 0.5874 0.1672 0.084 Uiso 1 1 calc R
C60 C 0.1459(2) 0.6256(2) 0.21028(16) 0.0500(12) Uani 1 1 d .
H60A H 0.1684 0.6185 0.1858 0.06 Uiso 1 1 calc R
H60B H 0.1641 0.6709 0.2146 0.06 Uiso 1 1 calc R
C61 C 0.7759(2) 0.8419(2) 0.07665(17) 0.0490(12) Uani 1 1 d .
H61A H 0.7517 0.8366 0.1042 0.059 Uiso 1 1 calc R
H61B H 0.7952 0.8156 0.0789 0.059 Uiso 1 1 calc R
C62 C 0.7349(3) 0.8241(3) 0.0370(2) 0.084(2) Uani 1 1 d .
H62A H 0.7456 0.801 0.0152 0.101 Uiso 1 1 calc R
H62B H 0.6907 0.7979 0.0457 0.101 Uiso 1 1 calc R
C63 C 0.7464(3) 0.8833(3) 0.0184(3) 0.093(2) Uani 1 1 d .
H63A H 0.7441 0.8812 -0.0146 0.112 Uiso 1 1 calc R
H63B H 0.7153 0.8938 0.0296 0.112 Uiso 1 1 calc R
C64 C 0.8087(2) 0.9295(2) 0.03301(19) 0.0561(13) Uani 1 1 d .
H64A H 0.8393 0.9375 0.0091 0.067 Uiso 1 1 calc R
H64B H 0.8102 0.9691 0.0404 0.067 Uiso 1 1 calc R
C65 C 0.8454(2) 1.0673(2) 0.27512(18) 0.0527(12) Uani 1 1 d .
H65A H 0.8201 1.0229 0.267 0.063 Uiso 1 1 calc R
H65B H 0.8391 1.0924 0.2522 0.063 Uiso 1 1 calc R
C66 C 0.8277(3) 1.0789(3) 0.3203(2) 0.082(2) Uani 1 1 d .
H66A H 0.7957 1.0913 0.318 0.098 Uiso 1 1 calc R
H66B H 0.8115 1.0413 0.3392 0.098 Uiso 1 1 calc R
C67 C 0.8848(3) 1.1288(3) 0.3385(2) 0.0788(19) Uani 1 1 d .
H67A H 0.8864 1.1242 0.3713 0.095 Uiso 1 1 calc R
H67B H 0.8884 1.1696 0.3321 0.095 Uiso 1 1 calc R
C68 C 0.9349(2) 1.1235(2) 0.31614(18) 0.0548(13) Uani 1 1 d .
H68A H 0.9687 1.1651 0.3071 0.066 Uiso 1 1 calc R
H68B H 0.9525 1.1051 0.3368 0.066 Uiso 1 1 calc R
C69 C 0.5478(2) 0.0867(3) 0.09622(18) 0.0570(13) Uani 1 1 d .
H69A H 0.5849 0.0855 0.107 0.068 Uiso 1 1 calc R
H69B H 0.5432 0.0777 0.0638 0.068 Uiso 1 1 calc R
C70 C 0.4918(4) 0.0409(3) 0.1205(2) 0.081(2) Uani 1 1 d .
H70A H 0.455 0.0231 0.1007 0.097 Uiso 1 1 calc R
H70B H 0.4973 0.0067 0.1323 0.097 Uiso 1 1 calc R
C71 C 0.4851(4) 0.0759(3) 0.1567(2) 0.085(2) Uani 1 1 d .
H71A H 0.5034 0.0707 0.1846 0.102 Uiso 1 1 calc R
H71B H 0.4406 0.0617 0.1621 0.102 Uiso 1 1 calc R
C72 C 0.5180(3) 0.1409(2) 0.14249(19) 0.0627(14) Uani 1 1 d .
H72A H 0.4878 0.1545 0.135 0.075 Uiso 1 1 calc R
H72B H 0.545 0.1675 0.1669 0.075 Uiso 1 1 calc R
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 0 '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'
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'
O O 0.0106 0.006 '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
P2 Ni1 P1 109.48(3) . 3_675
P2 Ni1 P1 109.48(3) . .
P1 Ni1 P1 109.46(3) 3_675 .
P2 Ni1 P1 109.48(3) . 2_765
P1 Ni1 P1 109.46(3) 3_675 2_765
P1 Ni1 P1 109.46(3) . 2_765
P3 Ni2 P3 109.99(3) . 2_655
P3 Ni2 P3 109.99(3) . 3_665
P3 Ni2 P3 109.99(3) 2_655 3_665
P3 Ni2 P4 108.95(3) . .
P3 Ni2 P4 108.95(3) 2_655 .
P3 Ni2 P4 108.95(3) 3_665 .
N4 Mo1 N1 111.24(13) . .
N4 Mo1 N2 112.15(13) . .
N1 Mo1 N2 106.75(12) . .
N4 Mo1 N3 112.68(14) . .
N1 Mo1 N3 107.21(12) . .
N2 Mo1 N3 106.43(12) . .
N6 Mo2 N5 112.10(8) . .
N6 Mo2 N5 112.10(8) . 3_675
N5 Mo2 N5 106.72(9) . 3_675
N6 Mo2 N5 112.10(8) . 2_765
N5 Mo2 N5 106.72(9) . 2_765
N5 Mo2 N5 106.72(9) 3_675 2_765
N10 Mo3 N7 112.49(13) . .
N10 Mo3 N9 112.29(13) . .
N7 Mo3 N9 106.56(12) . .
N10 Mo3 N8 111.87(13) . .
N7 Mo3 N8 105.97(12) . .
N9 Mo3 N8 107.24(12) . .
N12 Mo4 N11 111.81(9) . 3_665
N12 Mo4 N11 111.81(9) . 2_655
N11 Mo4 N11 107.04(9) 3_665 2_655
N12 Mo4 N11 111.81(9) . .
N11 Mo4 N11 107.04(9) 3_665 .
N11 Mo4 N11 107.04(9) 2_655 .
C3 P1 C1 104.10(16) . .
C3 P1 C2 102.61(16) . .
C1 P1 C2 103.68(15) . .
C3 P1 Ni1 116.15(11) . .
C1 P1 Ni1 113.83(11) . .
C2 P1 Ni1 114.91(11) . .
C22 P2 C22 103.58(12) 3_675 .
C22 P2 C22 103.58(12) 3_675 2_765
C22 P2 C22 103.58(12) . 2_765
C22 P2 Ni1 114.86(10) 3_675 .
C22 P2 Ni1 114.86(10) . .
C22 P2 Ni1 114.86(10) 2_765 .
C29 P3 C31 103.61(16) . .
C29 P3 C30 103.89(16) . .
C31 P3 C30 102.95(16) . .
C29 P3 Ni2 116.63(11) . .
C31 P3 Ni2 114.08(11) . .
C30 P3 Ni2 114.09(11) . .
C50 P4 C50 103.43(14) 3_665 2_655
C50 P4 C50 103.43(14) 3_665 .
C50 P4 C50 103.43(14) 2_655 .
C50 P4 Ni2 114.99(12) 3_665 .
C50 P4 Ni2 114.99(12) 2_655 .
C50 P4 Ni2 114.99(12) . .
C4 N1 C1 117.4(3) . .
C4 N1 Mo1 135.2(2) . .
C1 N1 Mo1 107.0(2) . .
C10 N2 C2 116.5(3) . .
C10 N2 Mo1 135.8(2) . .
C2 N2 Mo1 107.7(2) . .
C16 N3 C3 117.4(3) . .
C16 N3 Mo1 135.3(2) . .
C3 N3 Mo1 107.2(2) . .
C23 N5 C22 117.1(3) . .
C23 N5 Mo2 135.7(2) . .
C22 N5 Mo2 107.17(19) . .
C32 N7 C29 117.8(3) . .
C32 N7 Mo3 133.9(2) . .
C29 N7 Mo3 108.3(2) . .
C38 N8 C30 117.0(3) . .
C38 N8 Mo3 135.8(2) . .
C30 N8 Mo3 107.2(2) . .
C44 N9 C31 116.1(3) . .
C44 N9 Mo3 135.9(2) . .
C31 N9 Mo3 108.0(2) . .
C51 N11 C50 117.0(3) . .
C51 N11 Mo4 136.2(2) . .
C50 N11 Mo4 106.7(2) . .
C60 O1 C57 109.4(3) . .
C64 O2 C61 109.5(3) . .
C68 O3 C65 108.4(4) . .
C72 O4 C69 108.2(4) . .
N1 C1 P1 119.3(2) . .
N1 C1 H1A 107.5 . .
P1 C1 H1A 107.5 . .
N1 C1 H1B 107.5 . .
P1 C1 H1B 107.5 . .
H1A C1 H1B 107 . .
N2 C2 P1 118.7(2) . .
N2 C2 H2A 107.6 . .
P1 C2 H2A 107.6 . .
N2 C2 H2B 107.6 . .
P1 C2 H2B 107.6 . .
H2A C2 H2B 107.1 . .
N3 C3 P1 118.9(2) . .
N3 C3 H3A 107.6 . .
P1 C3 H3A 107.6 . .
N3 C3 H3B 107.6 . .
P1 C3 H3B 107.6 . .
H3A C3 H3B 107 . .
C5 C4 C9 118.4(4) . .
C5 C4 N1 119.0(3) . .
C9 C4 N1 122.5(3) . .
C4 C5 C6 120.5(4) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C7 C6 C5 119.9(4) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C8 C7 C6 119.9(4) . .
C8 C7 H7 120 . .
C6 C7 H7 120 . .
C7 C8 C9 120.5(4) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C8 C9 C4 120.7(4) . .
C8 C9 H9 119.7 . .
C4 C9 H9 119.7 . .
C15 C10 C11 118.8(3) . .
C15 C10 N2 122.6(3) . .
C11 C10 N2 118.5(3) . .
C12 C11 C10 119.5(4) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C13 C12 C11 120.9(4) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 119.8(4) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C15 120.2(4) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C10 C15 C14 120.8(4) . .
C10 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C21 C16 C17 118.5(4) . .
C21 C16 N3 122.5(3) . .
C17 C16 N3 119.1(3) . .
C18 C17 C16 120.1(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 121.3(4) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C20 119.2(4) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
C21 C20 C19 119.7(4) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C16 C21 C20 121.2(4) . .
C16 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
N5 C22 P2 118.8(2) . .
N5 C22 H22A 107.6 . .
P2 C22 H22A 107.6 . .
N5 C22 H22B 107.6 . .
P2 C22 H22B 107.6 . .
H22A C22 H22B 107 . .
C24 C23 C28 118.5(3) . .
C24 C23 N5 122.3(3) . .
C28 C23 N5 119.2(3) . .
C23 C24 C25 120.2(4) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C24 120.7(4) . .
C26 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C25 C26 C27 119.4(4) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C26 C27 C28 120.7(4) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C27 C28 C23 120.4(4) . .
C27 C28 H28 119.8 . .
C23 C28 H28 119.8 . .
N7 C29 P3 118.0(2) . .
N7 C29 H29A 107.8 . .
P3 C29 H29A 107.8 . .
N7 C29 H29B 107.8 . .
P3 C29 H29B 107.8 . .
H29A C29 H29B 107.1 . .
N8 C30 P3 119.4(2) . .
N8 C30 H30A 107.5 . .
P3 C30 H30A 107.5 . .
N8 C30 H30B 107.5 . .
P3 C30 H30B 107.5 . .
H30A C30 H30B 107 . .
N9 C31 P3 118.2(2) . .
N9 C31 H31A 107.8 . .
P3 C31 H31A 107.8 . .
N9 C31 H31B 107.8 . .
P3 C31 H31B 107.8 . .
H31A C31 H31B 107.1 . .
C37 C32 C33 118.5(3) . .
C37 C32 N7 122.2(3) . .
C33 C32 N7 119.4(3) . .
C34 C33 C32 120.6(4) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C35 C34 C33 120.7(4) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C36 C35 C34 119.0(4) . .
C36 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
C35 C36 C37 121.1(4) . .
C35 C36 H36 119.4 . .
C37 C36 H36 119.4 . .
C32 C37 C36 120.1(4) . .
C32 C37 H37 120 . .
C36 C37 H37 120 . .
C39 C38 C43 117.9(3) . .
C39 C38 N8 119.4(3) . .
C43 C38 N8 122.6(3) . .
C40 C39 C38 120.2(4) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C41 C40 C39 121.3(4) . .
C41 C40 H40 119.3 . .
C39 C40 H40 119.3 . .
C40 C41 C42 119.1(4) . .
C40 C41 H41 120.4 . .
C42 C41 H41 120.4 . .
C41 C42 C43 120.6(4) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C42 C43 C38 120.9(4) . .
C42 C43 H43 119.6 . .
C38 C43 H43 119.6 . .
C49 C44 C45 118.6(3) . .
C49 C44 N9 122.7(3) . .
C45 C44 N9 118.7(3) . .
C46 C45 C44 119.2(4) . .
C46 C45 H45 120.4 . .
C44 C45 H45 120.4 . .
C47 C46 C45 122.0(4) . .
C47 C46 H46 119 . .
C45 C46 H46 119 . .
C46 C47 C48 119.1(4) . .
C46 C47 H47 120.5 . .
C48 C47 H47 120.5 . .
C47 C48 C49 120.6(4) . .
C47 C48 H48 119.7 . .
C49 C48 H48 119.7 . .
C48 C49 C44 120.6(4) . .
C48 C49 H49 119.7 . .
C44 C49 H49 119.7 . .
N11 C50 P4 119.7(2) . .
N11 C50 H50A 107.4 . .
P4 C50 H50A 107.4 . .
N11 C50 H50B 107.4 . .
P4 C50 H50B 107.4 . .
H50A C50 H50B 106.9 . .
C56 C51 C52 118.1(4) . .
C56 C51 N11 119.6(3) . .
C52 C51 N11 122.3(3) . .
C53 C52 C51 119.9(4) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C54 C53 C52 121.3(4) . .
C54 C53 H53 119.4 . .
C52 C53 H53 119.4 . .
C53 C54 C55 119.5(4) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C54 C55 C56 120.7(5) . .
C54 C55 H55 119.7 . .
C56 C55 H55 119.7 . .
C55 C56 C51 120.4(4) . .
C55 C56 H56 119.8 . .
C51 C56 H56 119.8 . .
O1 C57 C58 106.9(4) . .
O1 C57 H57A 110.3 . .
C58 C57 H57A 110.3 . .
O1 C57 H57B 110.3 . .
C58 C57 H57B 110.3 . .
H57A C57 H57B 108.6 . .
C59 C58 C57 108.6(5) . .
C59 C58 H58A 110 . .
C57 C58 H58A 110 . .
C59 C58 H58B 110 . .
C57 C58 H58B 110 . .
H58A C58 H58B 108.3 . .
C58 C59 C60 105.8(5) . .
C58 C59 H59A 110.6 . .
C60 C59 H59A 110.6 . .
C58 C59 H59B 110.6 . .
C60 C59 H59B 110.6 . .
H59A C59 H59B 108.7 . .
O1 C60 C59 105.8(4) . .
O1 C60 H60A 110.6 . .
C59 C60 H60A 110.6 . .
O1 C60 H60B 110.6 . .
C59 C60 H60B 110.6 . .
H60A C60 H60B 108.7 . .
O2 C61 C62 107.1(4) . .
O2 C61 H61A 110.3 . .
C62 C61 H61A 110.3 . .
O2 C61 H61B 110.3 . .
C62 C61 H61B 110.3 . .
H61A C61 H61B 108.5 . .
C63 C62 C61 104.2(5) . .
C63 C62 H62A 110.9 . .
C61 C62 H62A 110.9 . .
C63 C62 H62B 110.9 . .
C61 C62 H62B 110.9 . .
H62A C62 H62B 108.9 . .
C64 C63 C62 106.0(5) . .
C64 C63 H63A 110.5 . .
C62 C63 H63A 110.5 . .
C64 C63 H63B 110.5 . .
C62 C63 H63B 110.5 . .
H63A C63 H63B 108.7 . .
O2 C64 C63 107.0(4) . .
O2 C64 H64A 110.3 . .
C63 C64 H64A 110.3 . .
O2 C64 H64B 110.3 . .
C63 C64 H64B 110.3 . .
H64A C64 H64B 108.6 . .
O3 C65 C66 105.6(4) . .
O3 C65 H65A 110.6 . .
C66 C65 H65A 110.6 . .
O3 C65 H65B 110.6 . .
C66 C65 H65B 110.6 . .
H65A C65 H65B 108.7 . .
C67 C66 C65 104.5(5) . .
C67 C66 H66A 110.9 . .
C65 C66 H66A 110.9 . .
C67 C66 H66B 110.9 . .
C65 C66 H66B 110.9 . .
H66A C66 H66B 108.9 . .
C66 C67 C68 105.2(5) . .
C66 C67 H67A 110.7 . .
C68 C67 H67A 110.7 . .
C66 C67 H67B 110.7 . .
C68 C67 H67B 110.7 . .
H67A C67 H67B 108.8 . .
O3 C68 C67 108.3(4) . .
O3 C68 H68A 110 . .
C67 C68 H68A 110 . .
O3 C68 H68B 110 . .
C67 C68 H68B 110 . .
H68A C68 H68B 108.4 . .
O4 C69 C70 106.3(4) . .
O4 C69 H69A 110.5 . .
C70 C69 H69A 110.5 . .
O4 C69 H69B 110.5 . .
C70 C69 H69B 110.5 . .
H69A C69 H69B 108.7 . .
C71 C70 C69 104.6(5) . .
C71 C70 H70A 110.8 . .
C69 C70 H70A 110.8 . .
C71 C70 H70B 110.8 . .
C69 C70 H70B 110.8 . .
H70A C70 H70B 108.9 . .
C70 C71 C72 106.0(5) . .
C70 C71 H71A 110.5 . .
C72 C71 H71A 110.5 . .
C70 C71 H71B 110.5 . .
C72 C71 H71B 110.5 . .
H71A C71 H71B 108.7 . .
O4 C72 C71 108.5(5) . .
O4 C72 H72A 110 . .
C71 C72 H72A 110 . .
O4 C72 H72B 110 . .
C71 C72 H72B 110 . .
H72A C72 H72B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P2 2.1583(16) .
Ni1 P1 2.1615(9) 3_675
Ni1 P1 2.1615(9) .
Ni1 P1 2.1615(9) 2_765
Ni2 P3 2.1617(9) .
Ni2 P3 2.1617(9) 2_655
Ni2 P3 2.1617(9) 3_665
Ni2 P4 2.1699(17) .
Mo1 N4 1.662(3) .
Mo1 N1 1.944(3) .
Mo1 N2 1.951(3) .
Mo1 N3 1.951(3) .
Mo2 N6 1.648(5) .
Mo2 N5 1.949(3) .
Mo2 N5 1.949(3) 3_675
Mo2 N5 1.949(3) 2_765
Mo3 N10 1.659(3) .
Mo3 N7 1.941(3) .
Mo3 N9 1.944(3) .
Mo3 N8 1.944(3) .
Mo4 N12 1.653(5) .
Mo4 N11 1.958(3) 3_665
Mo4 N11 1.958(3) 2_655
Mo4 N11 1.958(3) .
P1 C3 1.864(3) .
P1 C1 1.870(3) .
P1 C2 1.872(3) .
P2 C22 1.863(3) 3_675
P2 C22 1.863(3) .
P2 C22 1.863(3) 2_765
P3 C29 1.868(3) .
P3 C31 1.868(3) .
P3 C30 1.874(3) .
P4 C50 1.867(4) 3_665
P4 C50 1.867(4) 2_655
P4 C50 1.867(4) .
N1 C4 1.413(4) .
N1 C1 1.473(4) .
N2 C10 1.421(4) .
N2 C2 1.468(4) .
N3 C16 1.418(4) .
N3 C3 1.473(4) .
N5 C23 1.406(4) .
N5 C22 1.478(4) .
N7 C32 1.419(4) .
N7 C29 1.472(4) .
N8 C38 1.408(4) .
N8 C30 1.472(4) .
N9 C44 1.415(4) .
N9 C31 1.476(4) .
N11 C51 1.411(4) .
N11 C50 1.470(4) .
O1 C60 1.426(6) .
O1 C57 1.432(6) .
O2 C64 1.408(6) .
O2 C61 1.421(6) .
O3 C68 1.407(6) .
O3 C65 1.431(6) .
O4 C72 1.404(7) .
O4 C69 1.433(7) .
C1 H1A 0.99 .
C1 H1B 0.99 .
C2 H2A 0.99 .
C2 H2B 0.99 .
C3 H3A 0.99 .
C3 H3B 0.99 .
C4 C5 1.389(5) .
C4 C9 1.392(5) .
C5 C6 1.390(6) .
C5 H5 0.95 .
C6 C7 1.379(7) .
C6 H6 0.95 .
C7 C8 1.370(7) .
C7 H7 0.95 .
C8 C9 1.378(6) .
C8 H8 0.95 .
C9 H9 0.95 .
C10 C15 1.371(5) .
C10 C11 1.398(5) .
C11 C12 1.394(6) .
C11 H11 0.95 .
C12 C13 1.357(7) .
C12 H12 0.95 .
C13 C14 1.375(7) .
C13 H13 0.95 .
C14 C15 1.385(5) .
C14 H14 0.95 .
C15 H15 0.95 .
C16 C21 1.381(5) .
C16 C17 1.398(5) .
C17 C18 1.373(6) .
C17 H17 0.95 .
C18 C19 1.374(7) .
C18 H18 0.95 .
C19 C20 1.391(7) .
C19 H19 0.95 .
C20 C21 1.384(6) .
C20 H20 0.95 .
C21 H21 0.95 .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 C24 1.390(5) .
C23 C28 1.393(5) .
C24 C25 1.400(5) .
C24 H24 0.95 .
C25 C26 1.363(6) .
C25 H25 0.95 .
C26 C27 1.382(6) .
C26 H26 0.95 .
C27 C28 1.386(5) .
C27 H27 0.95 .
C28 H28 0.95 .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 H30A 0.99 .
C30 H30B 0.99 .
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 C37 1.385(5) .
C32 C33 1.388(5) .
C33 C34 1.378(5) .
C33 H33 0.95 .
C34 C35 1.374(6) .
C34 H34 0.95 .
C35 C36 1.367(6) .
C35 H35 0.95 .
C36 C37 1.386(5) .
C36 H36 0.95 .
C37 H37 0.95 .
C38 C39 1.398(5) .
C38 C43 1.399(5) .
C39 C40 1.382(6) .
C39 H39 0.95 .
C40 C41 1.374(7) .
C40 H40 0.95 .
C41 C42 1.377(7) .
C41 H41 0.95 .
C42 C43 1.381(6) .
C42 H42 0.95 .
C43 H43 0.95 .
C44 C49 1.389(5) .
C44 C45 1.400(5) .
C45 C46 1.387(6) .
C45 H45 0.95 .
C46 C47 1.357(7) .
C46 H46 0.95 .
C47 C48 1.378(7) .
C47 H47 0.95 .
C48 C49 1.384(6) .
C48 H48 0.95 .
C49 H49 0.95 .
C50 H50A 0.99 .
C50 H50B 0.99 .
C51 C56 1.392(5) .
C51 C52 1.393(5) .
C52 C53 1.381(6) .
C52 H52 0.95 .
C53 C54 1.356(7) .
C53 H53 0.95 .
C54 C55 1.367(7) .
C54 H54 0.95 .
C55 C56 1.377(6) .
C55 H55 0.95 .
C56 H56 0.95 .
C57 C58 1.448(7) .
C57 H57A 0.99 .
C57 H57B 0.99 .
C58 C59 1.423(8) .
C58 H58A 0.99 .
C58 H58B 0.99 .
C59 C60 1.496(7) .
C59 H59A 0.99 .
C59 H59B 0.99 .
C60 H60A 0.99 .
C60 H60B 0.99 .
C61 C62 1.480(7) .
C61 H61A 0.99 .
C61 H61B 0.99 .
C62 C63 1.462(8) .
C62 H62A 0.99 .
C62 H62B 0.99 .
C63 C64 1.460(7) .
C63 H63A 0.99 .
C63 H63B 0.99 .
C64 H64A 0.99 .
C64 H64B 0.99 .
C65 C66 1.494(8) .
C65 H65A 0.99 .
C65 H65B 0.99 .
C66 C67 1.445(8) .
C66 H66A 0.99 .
C66 H66B 0.99 .
C67 C68 1.477(7) .
C67 H67A 0.99 .
C67 H67B 0.99 .
C68 H68A 0.99 .
C68 H68B 0.99 .
C69 C70 1.476(8) .
C69 H69A 0.99 .
C69 H69B 0.99 .
C70 C71 1.453(8) .
C70 H70A 0.99 .
C70 H70B 0.99 .
C71 C72 1.461(7) .
C71 H71A 0.99 .
C71 H71B 0.99 .
C72 H72A 0.99 .
C72 H72B 0.99 .
