#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:23:48 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243055 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/32/4133218.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_4133218
loop_
_publ_author_name
'Chu, Jiaxiang'
'Carroll, Timothy G.'
'Wu, Guang'
'Telser, Joshua'
'Dobrovetsky, Roman'
'Ménard, Gabriel'
_publ_section_title
;
 Probing Hydrogen Atom Transfer at a Phosphorus(V) Oxide Bond Using a
 "Bulky Hydrogen Atom" Surrogate: Analogies to PCET.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15375
_journal_page_last               15383
_journal_paper_doi               10.1021/jacs.8b09063
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C68 H70 Co N O P V'
_chemical_formula_weight         1100.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.71(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.070(4)
_cell_length_b                   26.267(9)
_cell_length_c                   33.074(11)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      1.7
_cell_volume                     11354(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4091
_diffrn_reflns_av_unetI/netI     0.4812
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61226
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.895
_diffrn_reflns_theta_max         24.895
_diffrn_reflns_theta_min         0.990
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            DARK-BROWN
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         19432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.3452
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0098P)²+1.3552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5402
_reflns_number_total             19432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b09063_si_006.cif
_cod_data_source_block           cjx161020final_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C68 H70 Co N1 O P V'
_cod_database_code               4133218
_shelx_shelxl_version_number     2014/7
_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   0.924
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_refinement_flags_occupancy
C1 C 1.1851(9) 0.4540(4) 0.2047(3) 0.022(2) Uani 1 1 d . . .
C2 C 1.2566(8) 0.4897(3) 0.2204(3) 0.019(3) Uani 1 1 d . . .
H2 H 1.2368 0.5111 0.2420 0.023 Uiso 1 1 calc R U .
C3 C 1.3554(8) 0.4944(3) 0.2050(3) 0.018(3) Uani 1 1 d . . .
H3 H 1.4018 0.5182 0.2167 0.022 Uiso 1 1 calc R U .
C4 C 1.3854(9) 0.4647(4) 0.1732(3) 0.034(2) Uani 1 1 d . . .
H4 H 1.4520 0.4680 0.1624 0.041 Uiso 1 1 calc R U .
C5 C 1.3177(10) 0.4303(4) 0.1575(3) 0.036(3) Uani 1 1 d . . .
H5 H 1.3387 0.4096 0.1355 0.043 Uiso 1 1 calc R U .
C6 C 1.2200(10) 0.4240(4) 0.1721(3) 0.035(3) Uani 1 1 d . . .
H6 H 1.1759 0.3993 0.1602 0.042 Uiso 1 1 calc R U .
C7 C 1.0233(9) 0.4119(4) 0.2049(3) 0.022(2) Uani 1 1 d . . .
C8 C 0.9407(9) 0.4209(4) 0.1803(3) 0.034(3) Uani 1 1 d . . .
H8 H 0.9256 0.4548 0.1722 0.041 Uiso 1 1 calc R U .
C9 C 0.8777(9) 0.3810(4) 0.1666(3) 0.044(4) Uani 1 1 d . . .
H9 H 0.8215 0.3872 0.1488 0.053 Uiso 1 1 calc R U .
C10 C 0.9004(10) 0.3326(4) 0.1800(3) 0.034(2) Uani 1 1 d . . .
H10 H 0.8598 0.3050 0.1704 0.041 Uiso 1 1 calc R U .
C11 C 0.9769(11) 0.3227(4) 0.2059(4) 0.050(4) Uani 1 1 d . . .
H11 H 0.9867 0.2893 0.2162 0.060 Uiso 1 1 calc R U .
C12 C 1.0425(9) 0.3621(4) 0.2178(3) 0.030(3) Uani 1 1 d . . .
H12 H 1.1001 0.3550 0.2347 0.036 Uiso 1 1 calc R U .
C13 C 1.0761(8) 0.5836(4) 0.2997(3) 0.0179(19) Uani 1 1 d . . .
C14 C 1.1201(8) 0.6250(4) 0.2812(3) 0.029(3) Uani 1 1 d . . .
H14 H 1.1713 0.6197 0.2615 0.035 Uiso 1 1 calc R U .
C15 C 1.0913(8) 0.6741(4) 0.2906(3) 0.026(3) Uani 1 1 d . . .
H15 H 1.1236 0.7020 0.2778 0.031 Uiso 1 1 calc R U .
C16 C 1.0164(9) 0.6827(4) 0.3184(3) 0.028(3) Uani 1 1 d . . .
H16 H 0.9962 0.7166 0.3243 0.034 Uiso 1 1 calc R U .
C17 C 0.9698(8) 0.6423(3) 0.3381(3) 0.025(3) Uani 1 1 d . . .
H17 H 0.9184 0.6482 0.3576 0.031 Uiso 1 1 calc R U .
C18 C 1.0002(8) 0.5926(3) 0.3285(3) 0.020(3) Uani 1 1 d . . .
H18 H 0.9690 0.5646 0.3417 0.024 Uiso 1 1 calc R U .
C19 C 1.1736(8) 0.5091(3) 0.3151(3) 0.0179(19) Uani 1 1 d . . .
C20 C 1.2405(8) 0.5360(4) 0.3401(3) 0.023(3) Uani 1 1 d . . .
H20 H 1.2369 0.5722 0.3407 0.028 Uiso 1 1 calc R U .
C21 C 1.3119(8) 0.5115(4) 0.3641(3) 0.028(3) Uani 1 1 d . . .
H21 H 1.3574 0.5312 0.3803 0.034 Uiso 1 1 calc R U .
C22 C 1.3195(9) 0.4593(4) 0.3653(3) 0.031(3) Uani 1 1 d . . .
H22 H 1.3675 0.4426 0.3826 0.037 Uiso 1 1 calc R U .
C23 C 1.2530(9) 0.4316(4) 0.3398(3) 0.031(3) Uani 1 1 d . . .
H23 H 1.2572 0.3955 0.3396 0.038 Uiso 1 1 calc R U .
C24 C 1.1808(8) 0.4557(4) 0.3149(3) 0.022(3) Uani 1 1 d . . .
H24 H 1.1369 0.4362 0.2979 0.026 Uiso 1 1 calc R U .
C25 C 1.0130(10) 0.5852(4) 0.1967(3) 0.028(3) Uani 1 1 d . . .
C26 C 1.0952(10) 0.5695(4) 0.1751(3) 0.032(3) Uani 1 1 d . . .
H26 H 1.1072 0.5340 0.1721 0.038 Uiso 1 1 calc R U .
C27 C 1.1616(9) 0.6034(4) 0.1572(3) 0.036(3) Uani 1 1 d . . .
H27 H 1.2208 0.5913 0.1439 0.043 Uiso 1 1 calc R U .
C28 C 1.1414(9) 0.6549(5) 0.1589(4) 0.042(4) Uani 1 1 d . . .
H28 H 1.1831 0.6782 0.1446 0.050 Uiso 1 1 calc R U .
C29 C 1.0611(11) 0.6725(4) 0.1813(4) 0.043(4) Uani 1 1 d . . .
H29 H 1.0507 0.7081 0.1844 0.052 Uiso 1 1 calc R U .
C30 C 0.9933(10) 0.6375(4) 0.1998(3) 0.041(4) Uani 1 1 d . . .
H30 H 0.9354 0.6494 0.2141 0.050 Uiso 1 1 calc R U .
C31 C 0.8425(10) 0.5544(4) 0.2070(3) 0.023(3) Uani 1 1 d . . .
C32 C 0.8140(10) 0.5653(4) 0.1673(4) 0.045(4) Uani 1 1 d . . .
H32 H 0.8660 0.5720 0.1482 0.054 Uiso 1 1 calc R U .
C33 C 0.7127(12) 0.5668(4) 0.1545(4) 0.054(4) Uani 1 1 d . . .
H33 H 0.6953 0.5745 0.1272 0.064 Uiso 1 1 calc R U .
C34 C 0.6365(11) 0.5567(4) 0.1828(4) 0.047(4) Uani 1 1 d . . .
H34 H 0.5669 0.5553 0.1743 0.057 Uiso 1 1 calc R U .
C35 C 0.6621(11) 0.5488(4) 0.2234(4) 0.056(4) Uani 1 1 d . . .
H35 H 0.6100 0.5440 0.2428 0.068 Uiso 1 1 calc R U .
C36 C 0.7652(11) 0.5478(4) 0.2352(4) 0.040(4) Uani 1 1 d . . .
H36 H 0.7828 0.5427 0.2628 0.048 Uiso 1 1 calc R U .
C37 C 0.7206(8) 0.4435(3) 0.2929(3) 0.020(3) Uani 1 1 d . . .
C38 C 0.6302(10) 0.4593(4) 0.3099(4) 0.037(3) Uani 1 1 d . . .
H38 H 0.6323 0.4774 0.3348 0.044 Uiso 1 1 calc R U .
C39 C 0.5355(9) 0.4492(3) 0.2914(3) 0.030(3) Uani 1 1 d . . .
H39 H 0.4737 0.4605 0.3033 0.036 Uiso 1 1 calc R U .
C40 C 0.5337(10) 0.4229(4) 0.2560(4) 0.040(2) Uani 1 1 d . . .
H40 H 0.4695 0.4155 0.2436 0.048 Uiso 1 1 calc R U .
C41 C 0.6215(10) 0.4066(4) 0.2375(4) 0.041(4) Uani 1 1 d . . .
H41 H 0.6186 0.3883 0.2128 0.049 Uiso 1 1 calc R U .
C42 C 0.7152(9) 0.4180(3) 0.2564(3) 0.032(3) Uani 1 1 d . . .
H42 H 0.7769 0.4080 0.2437 0.039 Uiso 1 1 calc R U .
C43 C 0.8741(9) 0.3941(3) 0.3383(3) 0.021(3) Uani 1 1 d . . .
C44 C 0.9458(8) 0.3626(4) 0.3208(3) 0.024(3) Uani 1 1 d . . .
H44 H 0.9837 0.3741 0.2982 0.028 Uiso 1 1 calc R U .
C45 C 0.9623(9) 0.3134(4) 0.3366(3) 0.033(3) Uani 1 1 d . . .
H45 H 1.0123 0.2917 0.3250 0.040 Uiso 1 1 calc R U .
C46 C 0.9047(9) 0.2966(4) 0.3694(3) 0.035(2) Uani 1 1 d . . .
H46 H 0.9159 0.2635 0.3801 0.042 Uiso 1 1 calc R U .
C47 C 0.8321(9) 0.3275(4) 0.3864(3) 0.034(3) Uani 1 1 d . . .
H47 H 0.7931 0.3156 0.4085 0.040 Uiso 1 1 calc R U .
C48 C 0.8160(8) 0.3760(4) 0.3711(3) 0.025(3) Uani 1 1 d . . .
H48 H 0.7655 0.3972 0.3828 0.031 Uiso 1 1 calc R U .
C49 C 0.5360(9) 0.6481(4) 0.4231(3) 0.022(2) Uani 1 1 d . . .
C50 C 0.6237(9) 0.6648(4) 0.4036(3) 0.025(3) Uani 1 1 d . . .
H50 H 0.6410 0.6999 0.4039 0.030 Uiso 1 1 calc R U .
C51 C 0.6851(8) 0.6310(4) 0.3838(3) 0.021(3) Uani 1 1 d . . .
H51 H 0.7457 0.6430 0.3714 0.025 Uiso 1 1 calc R U .
C52 C 0.6611(9) 0.5802(4) 0.3816(3) 0.025(3) Uani 1 1 d . . .
H52 H 0.7047 0.5571 0.3680 0.030 Uiso 1 1 calc R U .
C53 C 0.5731(10) 0.5633(4) 0.3994(3) 0.034(3) Uani 1 1 d . . .
H53 H 0.5543 0.5285 0.3970 0.040 Uiso 1 1 calc R U .
C54 C 0.5109(8) 0.5965(4) 0.4209(3) 0.026(3) Uani 1 1 d . . .
H54 H 0.4516 0.5841 0.4339 0.032 Uiso 1 1 calc R U .
C55 C 0.3681(9) 0.6803(4) 0.4364(3) 0.022(2) Uani 1 1 d . . .
C56 C 0.2981(10) 0.6902(3) 0.4667(4) 0.031(3) Uani 1 1 d . . .
H56 H 0.3217 0.6951 0.4937 0.037 Uiso 1 1 calc R U .
C57 C 0.1953(9) 0.6930(3) 0.4581(4) 0.026(3) Uani 1 1 d . . .
H57 H 0.1490 0.7022 0.4788 0.032 Uiso 1 1 calc R U .
C58 C 0.1587(9) 0.6827(4) 0.4199(4) 0.036(3) Uani 1 1 d . . .
H58 H 0.0872 0.6832 0.4144 0.043 Uiso 1 1 calc R U .
C59 C 0.2262(9) 0.6716(4) 0.3901(4) 0.032(3) Uani 1 1 d . . .
H59 H 0.2016 0.6645 0.3635 0.038 Uiso 1 1 calc R U .
C60 C 0.3304(9) 0.6706(3) 0.3982(3) 0.027(3) Uani 1 1 d . . .
H60 H 0.3765 0.6632 0.3770 0.033 Uiso 1 1 calc R U .
C61 C 0.5549(9) 0.8184(4) 0.4300(3) 0.0183(19) Uani 1 1 d . . .
C62 C 0.4693(9) 0.8070(4) 0.4077(3) 0.027(3) Uani 1 1 d . . .
H62 H 0.4538 0.7724 0.4020 0.032 Uiso 1 1 calc R U .
C63 C 0.4041(10) 0.8450(5) 0.3931(3) 0.047(4) Uani 1 1 d . . .
H63 H 0.3453 0.8361 0.3775 0.057 Uiso 1 1 calc R U .
C64 C 0.4248(12) 0.8952(6) 0.4013(4) 0.060(5) Uani 1 1 d . . .
H64 H 0.3809 0.9211 0.3910 0.072 Uiso 1 1 calc R U .
C65 C 0.5084(12) 0.9078(4) 0.4241(4) 0.058(5) Uani 1 1 d . . .
H65 H 0.5220 0.9424 0.4305 0.070 Uiso 1 1 calc R U .
C66 C 0.5745(10) 0.8694(4) 0.4381(3) 0.042(4) Uani 1 1 d . . .
H66 H 0.6337 0.8784 0.4534 0.051 Uiso 1 1 calc R U .
C67 C 0.7215(8) 0.7781(3) 0.4334(3) 0.0183(19) Uani 1 1 d . . .
C68 C 0.7588(9) 0.8067(4) 0.4006(3) 0.027(3) Uani 1 1 d . . .
H68 H 0.7145 0.8302 0.3872 0.032 Uiso 1 1 calc R U .
C69 C 0.8564(9) 0.8016(4) 0.3876(3) 0.029(3) Uani 1 1 d . . .
H69 H 0.8788 0.8218 0.3657 0.035 Uiso 1 1 calc R U .
C70 C 0.9231(9) 0.7682(4) 0.4051(3) 0.030(3) Uani 1 1 d . . .
H70 H 0.9917 0.7660 0.3962 0.036 Uiso 1 1 calc R U .
C71 C 0.8890(9) 0.7371(4) 0.4365(3) 0.027(3) Uani 1 1 d . . .
H71 H 0.9332 0.7124 0.4484 0.033 Uiso 1 1 calc R U .
C72 C 0.7912(9) 0.7429(3) 0.4500(3) 0.026(3) Uani 1 1 d . . .
H72 H 0.7692 0.7220 0.4717 0.031 Uiso 1 1 calc R U .
C73 C 0.5876(9) 0.6478(4) 0.5272(3) 0.022(3) Uani 1 1 d . . .
C74 C 0.5018(9) 0.6401(4) 0.5504(3) 0.028(3) Uani 1 1 d . . .
H74 H 0.4679 0.6686 0.5617 0.034 Uiso 1 1 calc R U .
C75 C 0.4644(9) 0.5920(4) 0.5574(3) 0.029(3) Uani 1 1 d . . .
H75 H 0.4055 0.5874 0.5736 0.035 Uiso 1 1 calc R U .
C76 C 0.5141(10) 0.5501(4) 0.5406(3) 0.036(3) Uani 1 1 d . . .
H76 H 0.4875 0.5169 0.5447 0.043 Uiso 1 1 calc R U .
C77 C 0.6007(9) 0.5564(4) 0.5183(3) 0.032(3) Uani 1 1 d . . .
H77 H 0.6353 0.5274 0.5080 0.038 Uiso 1 1 calc R U .
C78 C 0.6384(8) 0.6051(4) 0.5106(3) 0.024(3) Uani 1 1 d . . .
H78 H 0.6972 0.6095 0.4944 0.029 Uiso 1 1 calc R U .
C79 C 0.6955(8) 0.7164(3) 0.5454(3) 0.018(3) Uani 1 1 d . . .
C80 C 0.7201(8) 0.7683(4) 0.5446(3) 0.029(3) Uani 1 1 d . . .
H80 H 0.6844 0.7904 0.5265 0.035 Uiso 1 1 calc R U .
C81 C 0.7953(9) 0.7877(4) 0.5697(3) 0.034(3) Uani 1 1 d . . .
H81 H 0.8095 0.8232 0.5687 0.041 Uiso 1 1 calc R U .
C82 C 0.8514(8) 0.7574(4) 0.5963(3) 0.029(3) Uani 1 1 d . . .
H82 H 0.9037 0.7711 0.6133 0.035 Uiso 1 1 calc R U .
C83 C 0.8267(9) 0.7062(4) 0.5968(3) 0.033(3) Uani 1 1 d . . .
H83 H 0.8631 0.6843 0.6147 0.039 Uiso 1 1 calc R U .
C84 C 0.7524(9) 0.6861(4) 0.5725(3) 0.027(3) Uani 1 1 d . . .
H84 H 0.7386 0.6507 0.5739 0.032 Uiso 1 1 calc R U .
C85 C 0.2622(9) 0.8011(3) 0.5226(3) 0.024(3) Uani 1 1 d . . .
C86 C 0.2523(9) 0.8221(3) 0.4841(3) 0.022(3) Uani 1 1 d . . .
H86 H 0.3124 0.8316 0.4701 0.027 Uiso 1 1 calc R U .
C87 C 0.1592(10) 0.8295(4) 0.4656(3) 0.035(3) Uani 1 1 d . . .
H87 H 0.1548 0.8440 0.4393 0.042 Uiso 1 1 calc R U .
C88 C 0.0701(10) 0.8154(4) 0.4862(4) 0.040(2) Uani 1 1 d . . .
H88 H 0.0049 0.8205 0.4739 0.048 Uiso 1 1 calc R U .
C89 C 0.0772(11) 0.7947(4) 0.5233(4) 0.055(4) Uani 1 1 d . . .
H89 H 0.0166 0.7843 0.5366 0.066 Uiso 1 1 calc R U .
C90 C 0.1731(11) 0.7879(4) 0.5432(4) 0.039(4) Uani 1 1 d . . .
H90 H 0.1767 0.7747 0.5699 0.046 Uiso 1 1 calc R U .
C91 C 0.4322(9) 0.8529(4) 0.5580(3) 0.021(3) Uani 1 1 d . . .
C92 C 0.5137(10) 0.8750(4) 0.5385(4) 0.040(4) Uani 1 1 d . . .
H92 H 0.5457 0.8576 0.5169 0.048 Uiso 1 1 calc R U .
C93 C 0.5489(11) 0.9226(4) 0.5504(4) 0.054(4) Uani 1 1 d . . .
H93 H 0.6055 0.9373 0.5370 0.065 Uiso 1 1 calc R U .
C94 C 0.5033(11) 0.9485(4) 0.5811(4) 0.052(4) Uani 1 1 d . . .
H94 H 0.5277 0.9812 0.5888 0.063 Uiso 1 1 calc R U .
C95 C 0.4221(10) 0.9271(4) 0.6008(4) 0.035(2) Uani 1 1 d . . .
H95 H 0.3911 0.9447 0.6225 0.042 Uiso 1 1 calc R U .
C96 C 0.3849(9) 0.8794(4) 0.5889(3) 0.034(3) Uani 1 1 d . . .
H96 H 0.3273 0.8652 0.6020 0.041 Uiso 1 1 calc R U .
C97 C 0.5628(11) 0.2799(4) 0.2402(4) 0.038(4) Uani 1 1 d . . .
C98 C 0.5731(10) 0.2850(4) 0.2827(4) 0.038(4) Uani 1 1 d . . .
C99 C 0.4783(10) 0.3047(4) 0.2972(3) 0.029(3) Uani 1 1 d . . .
C100 C 0.4120(9) 0.3108(4) 0.2645(4) 0.024(3) Uani 1 1 d . . .
C101 C 0.4612(10) 0.2933(4) 0.2290(3) 0.032(3) Uani 1 1 d . . .
C102 C 0.6433(9) 0.2607(4) 0.2112(4) 0.060(4) Uani 1 1 d . . .
H10A H 0.6098 0.2474 0.1867 0.090 Uiso 1 1 calc R U .
H10B H 0.6833 0.2335 0.2242 0.090 Uiso 1 1 calc R U .
H10C H 0.6889 0.2888 0.2039 0.090 Uiso 1 1 calc R U .
C103 C 0.6678(9) 0.2768(4) 0.3070(4) 0.055(4) Uani 1 1 d . . .
H10D H 0.7042 0.3092 0.3103 0.082 Uiso 1 1 calc R U .
H10E H 0.7118 0.2523 0.2931 0.082 Uiso 1 1 calc R U .
H10F H 0.6500 0.2633 0.3336 0.082 Uiso 1 1 calc R U .
C104 C 0.4609(10) 0.3198(4) 0.3409(3) 0.050(4) Uani 1 1 d . . .
H10G H 0.4794 0.3556 0.3447 0.075 Uiso 1 1 calc R U .
H10H H 0.5033 0.2985 0.3587 0.075 Uiso 1 1 calc R U .
H10I H 0.3886 0.3150 0.3475 0.075 Uiso 1 1 calc R U .
C105 C 0.3042(9) 0.3307(4) 0.2664(3) 0.041(3) Uani 1 1 d . . .
H10J H 0.2806 0.3295 0.2944 0.061 Uiso 1 1 calc R U .
H10K H 0.2594 0.3097 0.2493 0.061 Uiso 1 1 calc R U .
H10L H 0.3026 0.3660 0.2567 0.061 Uiso 1 1 calc R U .
C106 C 0.4155(10) 0.2954(4) 0.1867(3) 0.063(5) Uani 1 1 d . . .
H10M H 0.4371 0.3269 0.1734 0.094 Uiso 1 1 calc R U .
H10N H 0.3407 0.2946 0.1883 0.094 Uiso 1 1 calc R U .
H10O H 0.4393 0.2661 0.1711 0.094 Uiso 1 1 calc R U .
C107 C 0.5002(11) 0.1652(4) 0.2873(4) 0.034(4) Uani 1 1 d . . .
C108 C 0.4538(11) 0.1629(4) 0.2483(3) 0.039(4) Uani 1 1 d . . .
C109 C 0.3533(11) 0.1831(4) 0.2493(4) 0.039(4) Uani 1 1 d . . .
C110 C 0.3364(10) 0.1951(4) 0.2901(4) 0.032(3) Uani 1 1 d . . .
C111 C 0.4237(10) 0.1849(4) 0.3139(3) 0.027(3) Uani 1 1 d . . .
C112 C 0.6045(9) 0.1483(4) 0.2994(3) 0.047(4) Uani 1 1 d . . .
H11A H 0.6309 0.1704 0.3210 0.071 Uiso 1 1 calc R U .
H11B H 0.6498 0.1502 0.2760 0.071 Uiso 1 1 calc R U .
H11C H 0.6016 0.1131 0.3091 0.071 Uiso 1 1 calc R U .
C113 C 0.5064(10) 0.1433(4) 0.2103(4) 0.064(5) Uani 1 1 d . . .
H11D H 0.4883 0.1075 0.2059 0.096 Uiso 1 1 calc R U .
H11E H 0.5808 0.1464 0.2137 0.096 Uiso 1 1 calc R U .
H11F H 0.4839 0.1635 0.1869 0.096 Uiso 1 1 calc R U .
C114 C 0.2776(9) 0.1854(4) 0.2155(3) 0.054(4) Uani 1 1 d . . .
H11G H 0.3130 0.1931 0.1902 0.081 Uiso 1 1 calc R U .
H11H H 0.2274 0.2122 0.2209 0.081 Uiso 1 1 calc R U .
H11I H 0.2426 0.1526 0.2130 0.081 Uiso 1 1 calc R U .
C115 C 0.2345(9) 0.2145(4) 0.3076(3) 0.049(4) Uani 1 1 d . . .
H11J H 0.1950 0.2317 0.2863 0.073 Uiso 1 1 calc R U .
H11K H 0.2488 0.2384 0.3297 0.073 Uiso 1 1 calc R U .
H11L H 0.1952 0.1856 0.3179 0.073 Uiso 1 1 calc R U .
C116 C 0.4338(9) 0.1910(4) 0.3584(3) 0.039(3) Uani 1 1 d . . .
H11M H 0.3834 0.2159 0.3677 0.058 Uiso 1 1 calc R U .
H11N H 0.5029 0.2030 0.3652 0.058 Uiso 1 1 calc R U .
H11O H 0.4216 0.1582 0.3716 0.058 Uiso 1 1 calc R U .
C117 C 0.8553(8) 0.4938(4) 0.5241(3) 0.028(3) Uani 1 1 d . . .
C118 C 0.9158(9) 0.5345(4) 0.5438(4) 0.028(3) Uani 1 1 d . . .
C119 C 0.9431(9) 0.5702(4) 0.5142(3) 0.026(3) Uani 1 1 d . . .
C120 C 0.9041(9) 0.5532(4) 0.4763(3) 0.023(3) Uani 1 1 d . . .
C121 C 0.8504(8) 0.5070(4) 0.4820(3) 0.023(3) Uani 1 1 d . . .
C122 C 0.8073(9) 0.4491(3) 0.5441(3) 0.031(3) Uani 1 1 d . . .
H12A H 0.7355 0.4567 0.5498 0.047 Uiso 1 1 calc R U .
H12B H 0.8438 0.4417 0.5695 0.047 Uiso 1 1 calc R U .
H12C H 0.8110 0.4195 0.5262 0.047 Uiso 1 1 calc R U .
C123 C 0.9405(9) 0.5371(4) 0.5878(3) 0.038(3) Uani 1 1 d . . .
H12D H 1.0011 0.5585 0.5922 0.057 Uiso 1 1 calc R U .
H12E H 0.9542 0.5027 0.5981 0.057 Uiso 1 1 calc R U .
H12F H 0.8824 0.5517 0.6022 0.057 Uiso 1 1 calc R U .
C124 C 1.0006(8) 0.6191(3) 0.5222(3) 0.040(3) Uani 1 1 d . . .
H12G H 0.9517 0.6471 0.5253 0.060 Uiso 1 1 calc R U .
H12H H 1.0455 0.6264 0.4994 0.060 Uiso 1 1 calc R U .
H12I H 1.0418 0.6156 0.5469 0.060 Uiso 1 1 calc R U .
C125 C 0.9125(9) 0.5818(3) 0.4370(3) 0.035(3) Uani 1 1 d . . .
H12J H 0.8985 0.5586 0.4143 0.052 Uiso 1 1 calc R U .
H12K H 0.9817 0.5958 0.4345 0.052 Uiso 1 1 calc R U .
H12L H 0.8626 0.6097 0.4364 0.052 Uiso 1 1 calc R U .
C126 C 0.7939(8) 0.4763(3) 0.4516(3) 0.031(3) Uani 1 1 d . . .
H12M H 0.7238 0.4892 0.4487 0.047 Uiso 1 1 calc R U .
H12N H 0.7919 0.4406 0.4603 0.047 Uiso 1 1 calc R U .
H12O H 0.8284 0.4786 0.4255 0.047 Uiso 1 1 calc R U .
C127 C 0.0199(14) 0.9300(4) 0.5254(4) 0.048(4) Uani 1 1 d . . .
C128 C -0.0532(12) 0.9276(4) 0.4943(4) 0.042(4) Uani 1 1 d . . .
C129 C -0.0075(9) 0.9425(4) 0.4584(4) 0.024(3) Uani 1 1 d . . .
C130 C 0.0975(12) 0.9551(4) 0.4677(4) 0.039(4) Uani 1 1 d . . .
C131 C 0.1112(12) 0.9477(4) 0.5089(5) 0.046(4) Uani 1 1 d . . .
C132 C -0.0036(13) 0.9148(4) 0.5683(4) 0.099(7) Uani 1 1 d . . .
H13A H -0.0761 0.9212 0.5737 0.148 Uiso 1 1 calc R U .
H13B H 0.0388 0.9348 0.5871 0.148 Uiso 1 1 calc R U .
H13C H 0.0111 0.8785 0.5720 0.148 Uiso 1 1 calc R U .
C133 C -0.1617(11) 0.9080(4) 0.4962(4) 0.065(4) Uani 1 1 d . . .
H13D H -0.1646 0.8733 0.4853 0.098 Uiso 1 1 calc R U .
H13E H -0.2068 0.9302 0.4802 0.098 Uiso 1 1 calc R U .
H13F H -0.1842 0.9077 0.5244 0.098 Uiso 1 1 calc R U .
C134 C -0.0550(10) 0.9437(4) 0.4166(3) 0.057(4) Uani 1 1 d . . .
H13G H -0.0485 0.9101 0.4040 0.085 Uiso 1 1 calc R U .
H13H H -0.0198 0.9691 0.4001 0.085 Uiso 1 1 calc R U .
H13I H -0.1275 0.9527 0.4186 0.085 Uiso 1 1 calc R U .
C135 C 0.1753(12) 0.9724(4) 0.4382(5) 0.095(6) Uani 1 1 d . . .
H13J H 0.2209 0.9973 0.4512 0.142 Uiso 1 1 calc R U .
H13K H 0.1407 0.9882 0.4149 0.142 Uiso 1 1 calc R U .
H13L H 0.2154 0.9432 0.4291 0.142 Uiso 1 1 calc R U .
C136 C 0.2098(12) 0.9532(4) 0.5331(5) 0.134(9) Uani 1 1 d . . .
H13M H 0.2421 0.9197 0.5362 0.201 Uiso 1 1 calc R U .
H13N H 0.1948 0.9672 0.5598 0.201 Uiso 1 1 calc R U .
H13O H 0.2563 0.9761 0.5189 0.201 Uiso 1 1 calc R U .
Co1 Co 0.45609(13) 0.23629(5) 0.26954(4) 0.0278(5) Uani 1 1 d . . .
Co2 Co 1.0000 0.5000 0.5000 0.0209(6) Uani 1 2 d S . P
Co3 Co 0.0000 1.0000 0.5000 0.0285(7) Uani 1 2 d S . P
N4 N 1.0867(7) 0.4533(3) 0.2191(2) 0.019(2) Uani 1 1 d . . .
N2 N 1.1000(6) 0.5327(3) 0.2893(2) 0.017(2) Uani 1 1 d . . .
N3 N 0.9464(7) 0.5505(3) 0.2176(2) 0.020(2) Uani 1 1 d . . .
N1 N 0.9240(7) 0.4659(3) 0.2813(2) 0.022(2) Uani 1 1 d . . .
N5 N 0.4730(7) 0.6830(3) 0.4453(2) 0.015(2) Uani 1 1 d . . .
N6 N 0.6192(7) 0.7794(3) 0.4461(2) 0.016(2) Uani 1 1 d . . .
N7 N 0.6243(7) 0.6974(3) 0.5178(2) 0.021(2) Uani 1 1 d . . .
N8 N 0.4585(7) 0.7695(3) 0.5091(2) 0.022(2) Uani 1 1 d . . .
O1 O 0.8310(5) 0.4942(2) 0.35049(18) 0.0254(19) Uani 1 1 d . . .
O2 O 0.3746(5) 0.7590(2) 0.58298(19) 0.0265(19) Uani 1 1 d . . .
P1 P 0.8423(2) 0.45614(10) 0.31764(9) 0.0217(8) Uani 1 1 d . . .
P2 P 0.3861(2) 0.78984(10) 0.54533(9) 0.0228(8) Uani 1 1 d . . .
V1 V 1.00762(15) 0.49966(6) 0.25244(6) 0.0208(5) Uani 1 1 d . . .
V2 V 0.53819(15) 0.73342(6) 0.47988(5) 0.0192(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
N4 C1 C6 124.5(10) . .
N4 C1 C2 119.9(10) . .
C6 C1 C2 115.4(11) . .
C3 C2 C1 122.3(10) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C4 C3 C2 120.2(10) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 118.6(12) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C4 C5 C6 123.0(11) . .
C4 C5 H5 118.5 . .
C6 C5 H5 118.5 . .
C5 C6 C1 120.5(11) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
C8 C7 C12 118.8(10) . .
C8 C7 N4 120.6(9) . .
C12 C7 N4 120.5(10) . .
C7 C8 C9 121.3(11) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C10 C9 C8 117.5(11) . .
C10 C9 H9 121.2 . .
C8 C9 H9 121.2 . .
C11 C10 C9 122.8(11) . .
C11 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C10 C11 C12 119.4(11) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C7 120.0(11) . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C14 C13 C18 118.1(9) . .
C14 C13 N2 123.0(10) . .
C18 C13 N2 118.9(9) . .
C13 C14 C15 121.4(11) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 120.4(10) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 120.6(10) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C18 118.5(11) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
C17 C18 C13 121.1(10) . .
C17 C18 H18 119.5 . .
C13 C18 H18 119.5 . .
C20 C19 C24 117.9(9) . .
C20 C19 N2 123.5(8) . .
C24 C19 N2 118.6(9) . .
C21 C20 C19 121.4(9) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 122.2(10) . .
C20 C21 H21 118.9 . .
C22 C21 H21 118.9 . .
C21 C22 C23 117.0(10) . .
C21 C22 H22 121.5 . .
C23 C22 H22 121.5 . .
C24 C23 C22 121.8(10) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C19 119.7(9) . .
C23 C24 H24 120.1 . .
C19 C24 H24 120.1 . .
C26 C25 C30 118.8(12) . .
C26 C25 N3 123.0(10) . .
C30 C25 N3 118.2(12) . .
C25 C26 C27 122.2(11) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C26 C27 C28 119.5(12) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C29 C28 C27 120.0(12) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.0(11) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C25 C30 C29 119.1(12) . .
C25 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C32 C31 C36 118.0(12) . .
C32 C31 N3 119.9(11) . .
C36 C31 N3 122.0(11) . .
C33 C32 C31 122.5(14) . .
C33 C32 H32 118.7 . .
C31 C32 H32 118.7 . .
C32 C33 C34 118.3(14) . .
C32 C33 H33 120.8 . .
C34 C33 H33 120.8 . .
C35 C34 C33 120.5(13) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C34 C35 C36 119.4(14) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
C31 C36 C35 120.9(12) . .
C31 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C38 C37 C42 118.0(10) . .
C38 C37 P1 120.8(9) . .
C42 C37 P1 121.3(9) . .
C37 C38 C39 121.3(11) . .
C37 C38 H38 119.3 . .
C39 C38 H38 119.3 . .
C40 C39 C38 118.6(12) . .
C40 C39 H39 120.7 . .
C38 C39 H39 120.7 . .
C39 C40 C41 122.5(12) . .
C39 C40 H40 118.8 . .
C41 C40 H40 118.8 . .
C40 C41 C42 117.7(12) . .
C40 C41 H41 121.2 . .
C42 C41 H41 121.2 . .
C37 C42 C41 121.9(11) . .
C37 C42 H42 119.1 . .
C41 C42 H42 119.1 . .
C44 C43 C48 119.6(9) . .
C44 C43 P1 122.1(9) . .
C48 C43 P1 118.0(9) . .
C43 C44 C45 119.6(11) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C46 C45 C44 119.6(11) . .
C46 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
C47 C46 C45 120.8(11) . .
C47 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C46 C47 C48 119.8(11) . .
C46 C47 H47 120.1 . .
C48 C47 H47 120.1 . .
C47 C48 C43 120.5(11) . .
C47 C48 H48 119.7 . .
C43 C48 H48 119.7 . .
C50 C49 C54 118.4(10) . .
C50 C49 N5 120.9(10) . .
C54 C49 N5 120.7(10) . .
C51 C50 C49 120.5(10) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C50 C51 C52 121.4(11) . .
C50 C51 H51 119.3 . .
C52 C51 H51 119.3 . .
C53 C52 C51 119.0(11) . .
C53 C52 H52 120.5 . .
C51 C52 H52 120.5 . .
C52 C53 C54 120.8(10) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C53 C54 C49 119.8(11) . .
C53 C54 H54 120.1 . .
C49 C54 H54 120.1 . .
C60 C55 C56 117.7(11) . .
C60 C55 N5 122.8(11) . .
C56 C55 N5 119.4(10) . .
C57 C56 C55 120.7(11) . .
C57 C56 H56 119.6 . .
C55 C56 H56 119.6 . .
C56 C57 C58 120.8(11) . .
C56 C57 H57 119.6 . .
C58 C57 H57 119.6 . .
C59 C58 C57 119.1(12) . .
C59 C58 H58 120.4 . .
C57 C58 H58 120.4 . .
C58 C59 C60 120.5(11) . .
C58 C59 H59 119.8 . .
C60 C59 H59 119.8 . .
C55 C60 C59 121.0(11) . .
C55 C60 H60 119.5 . .
C59 C60 H60 119.5 . .
C62 C61 C66 117.7(10) . .
C62 C61 N6 121.2(9) . .
C66 C61 N6 121.0(10) . .
C61 C62 C63 121.4(11) . .
C61 C62 H62 119.3 . .
C63 C62 H62 119.3 . .
C64 C63 C62 120.2(13) . .
C64 C63 H63 119.9 . .
C62 C63 H63 119.9 . .
C65 C64 C63 119.8(13) . .
C65 C64 H64 120.1 . .
C63 C64 H64 120.1 . .
C64 C65 C66 119.7(13) . .
C64 C65 H65 120.1 . .
C66 C65 H65 120.1 . .
C61 C66 C65 121.2(12) . .
C61 C66 H66 119.4 . .
C65 C66 H66 119.4 . .
C72 C67 N6 120.9(9) . .
C72 C67 C68 115.0(11) . .
N6 C67 C68 123.7(10) . .
C69 C68 C67 121.6(10) . .
C69 C68 H68 119.2 . .
C67 C68 H68 119.2 . .
C68 C69 C70 122.0(11) . .
C68 C69 H69 119.0 . .
C70 C69 H69 119.0 . .
C69 C70 C71 119.0(11) . .
C69 C70 H70 120.5 . .
C71 C70 H70 120.5 . .
C72 C71 C70 119.0(10) . .
C72 C71 H71 120.5 . .
C70 C71 H71 120.5 . .
C71 C72 C67 123.5(10) . .
C71 C72 H72 118.3 . .
C67 C72 H72 118.3 . .
C74 C73 C78 119.0(10) . .
C74 C73 N7 122.2(10) . .
C78 C73 N7 118.7(10) . .
C75 C74 C73 121.5(10) . .
C75 C74 H74 119.2 . .
C73 C74 H74 119.2 . .
C74 C75 C76 119.1(11) . .
C74 C75 H75 120.4 . .
C76 C75 H75 120.4 . .
C77 C76 C75 120.8(11) . .
C77 C76 H76 119.6 . .
C75 C76 H76 119.6 . .
C76 C77 C78 120.3(11) . .
C76 C77 H77 119.8 . .
C78 C77 H77 119.8 . .
C77 C78 C73 119.2(11) . .
C77 C78 H78 120.4 . .
C73 C78 H78 120.4 . .
N7 C79 C80 119.3(9) . .
N7 C79 C84 124.1(9) . .
C80 C79 C84 116.4(10) . .
C81 C80 C79 120.6(10) . .
C81 C80 H80 119.7 . .
C79 C80 H80 119.7 . .
C80 C81 C82 122.6(10) . .
C80 C81 H81 118.7 . .
C82 C81 H81 118.7 . .
C83 C82 C81 116.2(10) . .
C83 C82 H82 121.9 . .
C81 C82 H82 121.9 . .
C84 C83 C82 122.4(10) . .
C84 C83 H83 118.8 . .
C82 C83 H83 118.8 . .
C83 C84 C79 121.8(10) . .
C83 C84 H84 119.1 . .
C79 C84 H84 119.1 . .
C86 C85 C90 118.3(11) . .
C86 C85 P2 121.2(9) . .
C90 C85 P2 120.4(9) . .
C87 C86 C85 122.4(11) . .
C87 C86 H86 118.8 . .
C85 C86 H86 118.8 . .
C86 C87 C88 118.9(11) . .
C86 C87 H87 120.6 . .
C88 C87 H87 120.6 . .
C89 C88 C87 120.1(12) . .
C89 C88 H88 120.0 . .
C87 C88 H88 120.0 . .
C88 C89 C90 121.6(13) . .
C88 C89 H89 119.2 . .
C90 C89 H89 119.2 . .
C85 C90 C89 118.7(12) . .
C85 C90 H90 120.7 . .
C89 C90 H90 120.7 . .
C92 C91 C96 119.2(10) . .
C92 C91 P2 122.1(9) . .
C96 C91 P2 118.7(9) . .
C91 C92 C93 120.0(12) . .
C91 C92 H92 120.0 . .
C93 C92 H92 120.0 . .
C94 C93 C92 120.9(14) . .
C94 C93 H93 119.6 . .
C92 C93 H93 119.6 . .
C93 C94 C95 119.7(12) . .
C93 C94 H94 120.1 . .
C95 C94 H94 120.1 . .
C94 C95 C96 120.2(12) . .
C94 C95 H95 119.9 . .
C96 C95 H95 119.9 . .
C91 C96 C95 120.0(12) . .
C91 C96 H96 120.0 . .
C95 C96 H96 120.0 . .
C98 C97 C101 108.2(12) . .
C98 C97 C102 126.9(13) . .
C101 C97 C102 124.8(12) . .
C98 C97 Co1 69.0(7) . .
C101 C97 Co1 67.9(7) . .
C102 C97 Co1 126.3(8) . .
C97 C98 C99 107.1(10) . .
C97 C98 C103 126.3(14) . .
C99 C98 C103 126.4(13) . .
C97 C98 Co1 70.5(7) . .
C99 C98 Co1 69.4(7) . .
C103 C98 Co1 130.0(7) . .
C100 C99 C98 108.5(11) . .
C100 C99 C104 127.8(12) . .
C98 C99 C104 123.6(11) . .
C100 C99 Co1 70.5(6) . .
C98 C99 Co1 69.5(6) . .
C104 C99 Co1 129.4(8) . .
C99 C100 C101 108.8(11) . .
C99 C100 C105 125.8(12) . .
C101 C100 C105 125.4(10) . .
C99 C100 Co1 69.8(6) . .
C101 C100 Co1 68.3(6) . .
C105 C100 Co1 126.4(8) . .
C97 C101 C100 107.2(10) . .
C97 C101 C106 127.4(12) . .
C100 C101 C106 125.0(11) . .
C97 C101 Co1 71.3(6) . .
C100 C101 Co1 70.7(6) . .
C106 C101 Co1 128.8(8) . .
C97 C102 H10A 109.5 . .
C97 C102 H10B 109.5 . .
H10A C102 H10B 109.5 . .
C97 C102 H10C 109.5 . .
H10A C102 H10C 109.5 . .
H10B C102 H10C 109.5 . .
C98 C103 H10D 109.5 . .
C98 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C98 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
C99 C104 H10G 109.5 . .
C99 C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
C99 C104 H10I 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
C100 C105 H10J 109.5 . .
C100 C105 H10K 109.5 . .
H10J C105 H10K 109.5 . .
C100 C105 H10L 109.5 . .
H10J C105 H10L 109.5 . .
H10K C105 H10L 109.5 . .
C101 C106 H10M 109.5 . .
C101 C106 H10N 109.5 . .
H10M C106 H10N 109.5 . .
C101 C106 H10O 109.5 . .
H10M C106 H10O 109.5 . .
H10N C106 H10O 109.5 . .
C108 C107 C111 106.2(11) . .
C108 C107 C112 127.8(13) . .
C111 C107 C112 125.8(11) . .
C108 C107 Co1 70.3(6) . .
C111 C107 Co1 69.5(6) . .
C112 C107 Co1 127.4(8) . .
C109 C108 C107 110.4(11) . .
C109 C108 C113 124.8(11) . .
C107 C108 C113 124.7(13) . .
C109 C108 Co1 69.5(6) . .
C107 C108 Co1 69.2(6) . .
C113 C108 Co1 126.3(9) . .
C110 C109 C108 105.2(11) . .
C110 C109 C114 127.1(13) . .
C108 C109 C114 127.4(12) . .
C110 C109 Co1 69.1(7) . .
C108 C109 Co1 70.0(7) . .
C114 C109 Co1 130.3(8) . .
C111 C110 C109 111.0(12) . .
C111 C110 C115 123.5(11) . .
C109 C110 C115 125.4(11) . .
C111 C110 Co1 70.4(7) . .
C109 C110 Co1 70.5(8) . .
C115 C110 Co1 128.6(8) . .
C110 C111 C107 107.0(11) . .
C110 C111 C116 126.6(12) . .
C107 C111 C116 126.4(11) . .
C110 C111 Co1 69.2(7) . .
C107 C111 Co1 69.3(7) . .
C116 C111 Co1 128.7(7) . .
C107 C112 H11A 109.5 . .
C107 C112 H11B 109.5 . .
H11A C112 H11B 109.5 . .
C107 C112 H11C 109.5 . .
H11A C112 H11C 109.5 . .
H11B C112 H11C 109.5 . .
C108 C113 H11D 109.5 . .
C108 C113 H11E 109.5 . .
H11D C113 H11E 109.5 . .
C108 C113 H11F 109.5 . .
H11D C113 H11F 109.5 . .
H11E C113 H11F 109.5 . .
C109 C114 H11G 109.5 . .
C109 C114 H11H 109.5 . .
H11G C114 H11H 109.5 . .
C109 C114 H11I 109.5 . .
H11G C114 H11I 109.5 . .
H11H C114 H11I 109.5 . .
C110 C115 H11J 109.5 . .
C110 C115 H11K 109.5 . .
H11J C115 H11K 109.5 . .
C110 C115 H11L 109.5 . .
H11J C115 H11L 109.5 . .
H11K C115 H11L 109.5 . .
C111 C116 H11M 109.5 . .
C111 C116 H11N 109.5 . .
H11M C116 H11N 109.5 . .
C111 C116 H11O 109.5 . .
H11M C116 H11O 109.5 . .
H11N C116 H11O 109.5 . .
C121 C117 C118 105.7(10) . .
C121 C117 C122 127.3(10) . .
C118 C117 C122 127.0(10) . .
C121 C117 Co2 68.7(6) . .
C118 C117 Co2 68.0(6) . .
C122 C117 Co2 128.7(7) . .
C119 C118 C117 108.4(10) . .
C119 C118 C123 126.7(10) . .
C117 C118 C123 124.9(11) . .
C119 C118 Co2 70.0(7) . .
C117 C118 Co2 69.9(6) . .
C123 C118 Co2 127.0(8) . .
C118 C119 C120 108.3(9) . .
C118 C119 C124 125.2(10) . .
C120 C119 C124 126.5(10) . .
C118 C119 Co2 69.7(6) . .
C120 C119 Co2 69.0(6) . .
C124 C119 Co2 128.7(8) . .
C121 C120 C119 109.0(9) . .
C121 C120 C125 125.8(9) . .
C119 C120 C125 125.1(10) . .
C121 C120 Co2 70.3(6) . .
C119 C120 Co2 70.3(6) . .
C125 C120 Co2 128.8(8) . .
C120 C121 C117 108.7(9) . .
C120 C121 C126 128.3(10) . .
C117 C121 C126 123.0(10) . .
C120 C121 Co2 69.0(6) . .
C117 C121 Co2 70.5(6) . .
C126 C121 Co2 128.0(7) . .
C117 C122 H12A 109.5 . .
C117 C122 H12B 109.5 . .
H12A C122 H12B 109.5 . .
C117 C122 H12C 109.5 . .
H12A C122 H12C 109.5 . .
H12B C122 H12C 109.5 . .
C118 C123 H12D 109.5 . .
C118 C123 H12E 109.5 . .
H12D C123 H12E 109.5 . .
C118 C123 H12F 109.5 . .
H12D C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
C119 C124 H12G 109.5 . .
C119 C124 H12H 109.5 . .
H12G C124 H12H 109.5 . .
C119 C124 H12I 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
C120 C125 H12J 109.5 . .
C120 C125 H12K 109.5 . .
H12J C125 H12K 109.5 . .
C120 C125 H12L 109.5 . .
H12J C125 H12L 109.5 . .
H12K C125 H12L 109.5 . .
C121 C126 H12M 109.5 . .
C121 C126 H12N 109.5 . .
H12M C126 H12N 109.5 . .
C121 C126 H12O 109.5 . .
H12M C126 H12O 109.5 . .
H12N C126 H12O 109.5 . .
C128 C127 C131 108.0(13) . .
C128 C127 C132 122.3(17) . .
C131 C127 C132 129.7(16) . .
C128 C127 Co3 69.9(7) . .
C131 C127 Co3 69.2(7) . .
C132 C127 Co3 126.9(9) . .
C127 C128 C129 108.6(14) . .
C127 C128 C133 128.3(15) . .
C129 C128 C133 122.9(13) . .
C127 C128 Co3 70.1(7) . .
C129 C128 Co3 70.5(7) . .
C133 C128 Co3 129.4(9) . .
C128 C129 C130 107.3(12) . .
C128 C129 C134 127.7(13) . .
C130 C129 C134 124.9(12) . .
C128 C129 Co3 69.5(7) . .
C130 C129 Co3 69.4(6) . .
C134 C129 Co3 128.1(7) . .
C131 C130 C129 106.9(13) . .
C131 C130 C135 127.3(15) . .
C129 C130 C135 125.8(14) . .
C131 C130 Co3 69.0(8) . .
C129 C130 Co3 69.3(7) . .
C135 C130 Co3 126.8(8) . .
C130 C131 C127 109.2(13) . .
C130 C131 C136 127.2(18) . .
C127 C131 C136 123.4(16) . .
C130 C131 Co3 71.2(7) . .
C127 C131 Co3 70.5(8) . .
C136 C131 Co3 128.3(8) . .
C127 C132 H13A 109.5 . .
C127 C132 H13B 109.5 . .
H13A C132 H13B 109.5 . .
C127 C132 H13C 109.5 . .
H13A C132 H13C 109.5 . .
H13B C132 H13C 109.5 . .
C128 C133 H13D 109.5 . .
C128 C133 H13E 109.5 . .
H13D C133 H13E 109.5 . .
C128 C133 H13F 109.5 . .
H13D C133 H13F 109.5 . .
H13E C133 H13F 109.5 . .
C129 C134 H13G 109.5 . .
C129 C134 H13H 109.5 . .
H13G C134 H13H 109.5 . .
C129 C134 H13I 109.5 . .
H13G C134 H13I 109.5 . .
H13H C134 H13I 109.5 . .
C130 C135 H13J 109.5 . .
C130 C135 H13K 109.5 . .
H13J C135 H13K 109.5 . .
C130 C135 H13L 109.5 . .
H13J C135 H13L 109.5 . .
H13K C135 H13L 109.5 . .
C131 C136 H13M 109.5 . .
C131 C136 H13N 109.5 . .
H13M C136 H13N 109.5 . .
C131 C136 H13O 109.5 . .
H13M C136 H13O 109.5 . .
H13N C136 H13O 109.5 . .
C101 Co1 C110 130.8(5) . .
C101 Co1 C99 68.7(4) . .
C110 Co1 C99 115.2(5) . .
C101 Co1 C98 69.1(5) . .
C110 Co1 C98 147.6(5) . .
C99 Co1 C98 41.1(4) . .
C101 Co1 C107 149.5(5) . .
C110 Co1 C107 68.4(5) . .
C99 Co1 C107 129.9(5) . .
C98 Co1 C107 107.8(5) . .
C101 Co1 C111 168.5(5) . .
C110 Co1 C111 40.4(4) . .
C99 Co1 C111 106.9(4) . .
C98 Co1 C111 115.0(5) . .
C107 Co1 C111 41.2(4) . .
C101 Co1 C109 108.5(5) . .
C110 Co1 C109 40.4(4) . .
C99 Co1 C109 147.1(5) . .
C98 Co1 C109 170.9(6) . .
C107 Co1 C109 69.5(5) . .
C111 Co1 C109 69.1(4) . .
C101 Co1 C100 41.0(4) . .
C110 Co1 C100 108.6(5) . .
C99 Co1 C100 39.7(4) . .
C98 Co1 C100 68.1(4) . .
C107 Co1 C100 168.0(5) . .
C111 Co1 C100 129.0(5) . .
C109 Co1 C100 116.3(5) . .
C101 Co1 C108 118.2(5) . .
C110 Co1 C108 66.8(5) . .
C99 Co1 C108 169.9(5) . .
C98 Co1 C108 132.2(6) . .
C107 Co1 C108 40.6(4) . .
C111 Co1 C108 67.8(4) . .
C109 Co1 C108 40.5(4) . .
C100 Co1 C108 150.2(5) . .
C101 Co1 C97 40.8(4) . .
C110 Co1 C97 170.5(5) . .
C99 Co1 C97 68.1(5) . .
C98 Co1 C97 40.5(4) . .
C107 Co1 C97 117.0(5) . .
C111 Co1 C97 148.7(5) . .
C109 Co1 C97 132.2(5) . .
C100 Co1 C97 67.8(5) . .
C108 Co1 C97 111.6(5) . .
C120 Co2 C120 180.0 3_766 .
C120 Co2 C118 68.5(4) 3_766 3_766
C120 Co2 C118 111.5(4) . 3_766
C120 Co2 C118 111.5(4) 3_766 .
C120 Co2 C118 68.5(4) . .
C118 Co2 C118 180.0 3_766 .
C120 Co2 C119 139.2(4) 3_766 .
C120 Co2 C119 40.8(4) . .
C118 Co2 C119 139.8(4) 3_766 .
C118 Co2 C119 40.3(4) . .
C120 Co2 C119 40.8(4) 3_766 3_766
C120 Co2 C119 139.2(4) . 3_766
C118 Co2 C119 40.3(4) 3_766 3_766
C118 Co2 C119 139.7(4) . 3_766
C119 Co2 C119 180.0(6) . 3_766
C120 Co2 C121 40.7(4) 3_766 3_766
C120 Co2 C121 139.3(4) . 3_766
C118 Co2 C121 69.2(4) 3_766 3_766
C118 Co2 C121 110.8(4) . 3_766
C119 Co2 C121 111.3(4) . 3_766
C119 Co2 C121 68.7(4) 3_766 3_766
C120 Co2 C121 139.3(4) 3_766 .
C120 Co2 C121 40.7(4) . .
C118 Co2 C121 110.8(4) 3_766 .
C118 Co2 C121 69.2(4) . .
C119 Co2 C121 68.7(4) . .
C119 Co2 C121 111.3(4) 3_766 .
C121 Co2 C121 180.0 3_766 .
C120 Co2 C117 68.9(4) 3_766 3_766
C120 Co2 C117 111.1(4) . 3_766
C118 Co2 C117 42.1(4) 3_766 3_766
C118 Co2 C117 137.9(4) . 3_766
C119 Co2 C117 110.8(4) . 3_766
C119 Co2 C117 69.2(4) 3_766 3_766
C121 Co2 C117 40.8(4) 3_766 3_766
C121 Co2 C117 139.2(4) . 3_766
C120 Co2 C117 111.1(4) 3_766 .
C120 Co2 C117 68.9(4) . .
C118 Co2 C117 137.9(4) 3_766 .
C118 Co2 C117 42.1(4) . .
C119 Co2 C117 69.2(4) . .
C119 Co2 C117 110.8(4) 3_766 .
C121 Co2 C117 139.2(4) 3_766 .
C121 Co2 C117 40.8(4) . .
C117 Co2 C117 180.0 3_766 .
C131 Co3 C131 180.0 . 3_576
C131 Co3 C128 67.8(5) . .
C131 Co3 C128 112.2(5) 3_576 .
C131 Co3 C128 112.2(5) . 3_576
C131 Co3 C128 67.8(5) 3_576 3_576
C128 Co3 C128 180.0 . 3_576
C131 Co3 C127 40.3(5) . .
C131 Co3 C127 139.7(5) 3_576 .
C128 Co3 C127 40.1(5) . .
C128 Co3 C127 139.9(5) 3_576 .
C131 Co3 C127 139.7(5) . 3_576
C131 Co3 C127 40.3(5) 3_576 3_576
C128 Co3 C127 139.9(5) . 3_576
C128 Co3 C127 40.1(5) 3_576 3_576
C127 Co3 C127 180.0 . 3_576
C131 Co3 C129 67.9(5) . .
C131 Co3 C129 112.1(5) 3_576 .
C128 Co3 C129 40.0(4) . .
C128 Co3 C129 140.0(4) 3_576 .
C127 Co3 C129 67.4(5) . .
C127 Co3 C129 112.6(5) 3_576 .
C131 Co3 C129 112.1(5) . 3_576
C131 Co3 C129 67.9(5) 3_576 3_576
C128 Co3 C129 140.0(4) . 3_576
C128 Co3 C129 40.0(4) 3_576 3_576
C127 Co3 C129 112.6(5) . 3_576
C127 Co3 C129 67.4(5) 3_576 3_576
C129 Co3 C129 180.0(6) . 3_576
C131 Co3 C130 140.2(5) . 3_576
C131 Co3 C130 39.8(5) 3_576 3_576
C128 Co3 C130 111.9(5) . 3_576
C128 Co3 C130 68.1(5) 3_576 3_576
C127 Co3 C130 112.5(5) . 3_576
C127 Co3 C130 67.5(5) 3_576 3_576
C129 Co3 C130 138.8(4) . 3_576
C129 Co3 C130 41.2(4) 3_576 3_576
C131 Co3 C130 39.8(5) . .
C131 Co3 C130 140.2(5) 3_576 .
C128 Co3 C130 68.1(5) . .
C128 Co3 C130 111.9(5) 3_576 .
C127 Co3 C130 67.5(5) . .
C127 Co3 C130 112.5(5) 3_576 .
C129 Co3 C130 41.2(4) . .
C129 Co3 C130 138.8(4) 3_576 .
C130 Co3 C130 180.0 3_576 .
C1 N4 C7 115.6(9) . .
C1 N4 V1 133.8(7) . .
C7 N4 V1 110.5(7) . .
C13 N2 C19 114.6(8) . .
C13 N2 V1 116.3(6) . .
C19 N2 V1 127.1(6) . .
C31 N3 C25 114.9(8) . .
C31 N3 V1 126.4(7) . .
C25 N3 V1 118.3(7) . .
P1 N1 V1 156.8(5) . .
C55 N5 C49 115.2(8) . .
C55 N5 V2 125.4(7) . .
C49 N5 V2 119.1(7) . .
C67 N6 C61 117.6(8) . .
C67 N6 V2 132.6(6) . .
C61 N6 V2 109.6(7) . .
C79 N7 C73 114.3(8) . .
C79 N7 V2 129.4(6) . .
C73 N7 V2 113.3(7) . .
P2 N8 V2 163.6(5) . .
O1 P1 N1 120.1(4) . .
O1 P1 C37 111.1(5) . .
N1 P1 C37 105.9(5) . .
O1 P1 C43 110.7(4) . .
N1 P1 C43 105.7(5) . .
C37 P1 C43 101.6(4) . .
O2 P2 N8 120.2(4) . .
O2 P2 C85 109.7(5) . .
N8 P2 C85 105.9(5) . .
O2 P2 C91 109.8(4) . .
N8 P2 C91 106.1(5) . .
C85 P2 C91 104.0(5) . .
N1 V1 N2 106.3(4) . .
N1 V1 N3 115.4(4) . .
N2 V1 N3 108.7(3) . .
N1 V1 N4 109.9(4) . .
N2 V1 N4 108.0(4) . .
N3 V1 N4 108.2(4) . .
N8 V2 N7 105.0(4) . .
N8 V2 N5 116.4(4) . .
N7 V2 N5 107.4(3) . .
N8 V2 N6 108.4(3) . .
N7 V2 N6 111.0(4) . .
N5 V2 N6 108.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N4 1.377(13) .
C1 C6 1.417(14) .
C1 C2 1.416(12) .
C2 C3 1.399(13) .
C2 H2 0.9500 .
C3 C4 1.370(13) .
C3 H3 0.9500 .
C4 C5 1.364(13) .
C4 H4 0.9500 .
C5 C6 1.380(15) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.365(13) .
C7 C12 1.397(12) .
C7 N4 1.442(11) .
C8 C9 1.403(13) .
C8 H8 0.9500 .
C9 C10 1.378(13) .
C9 H9 0.9500 .
C10 C11 1.334(14) .
C10 H10 0.9500 .
C11 C12 1.397(13) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.377(13) .
C13 C18 1.404(14) .
C13 N2 1.417(11) .
C14 C15 1.379(12) .
C14 H14 0.9500 .
C15 C16 1.369(14) .
C15 H15 0.9500 .
C16 C17 1.390(13) .
C16 H16 0.9500 .
C17 C18 1.401(12) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.390(12) .
C19 C24 1.405(11) .
C19 N2 1.419(11) .
C20 C21 1.377(12) .
C20 H20 0.9500 .
C21 C22 1.376(12) .
C21 H21 0.9500 .
C22 C23 1.405(13) .
C22 H22 0.9500 .
C23 C24 1.396(12) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.363(15) .
C25 C30 1.402(13) .
C25 N3 1.443(13) .
C26 C27 1.381(14) .
C26 H26 0.9500 .
C27 C28 1.380(13) .
C27 H27 0.9500 .
C28 C29 1.372(16) .
C28 H28 0.9500 .
C29 C30 1.421(15) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.389(13) .
C31 C36 1.394(15) .
C31 N3 1.402(13) .
C32 C33 1.386(15) .
C32 H32 0.9500 .
C33 C34 1.401(17) .
C33 H33 0.9500 .
C34 C35 1.393(15) .
C34 H34 0.9500 .
C35 C36 1.399(16) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.380(14) .
C37 C42 1.381(13) .
C37 P1 1.811(10) .
C38 C39 1.401(13) .
C38 H38 0.9500 .
C39 C40 1.358(13) .
C39 H39 0.9500 .
C40 C41 1.375(16) .
C40 H40 0.9500 .
C41 C42 1.401(14) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.384(14) .
C43 C48 1.414(13) .
C43 P1 1.814(9) .
C44 C45 1.411(12) .
C44 H44 0.9500 .
C45 C46 1.400(15) .
C45 H45 0.9500 .
C46 C47 1.373(14) .
C46 H46 0.9500 .
C47 C48 1.385(12) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.394(14) .
C49 C54 1.394(12) .
C49 N5 1.440(12) .
C50 C51 1.367(13) .
C50 H50 0.9500 .
C51 C52 1.372(11) .
C51 H51 0.9500 .
C52 C53 1.373(15) .
C52 H52 0.9500 .
C53 C54 1.393(14) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C60 1.375(12) .
C55 C56 1.391(15) .
C55 N5 1.400(12) .
C56 C57 1.371(14) .
C56 H56 0.9500 .
C57 C58 1.371(13) .
C57 H57 0.9500 .
C58 C59 1.364(15) .
C58 H58 0.9500 .
C59 C60 1.384(14) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.365(13) .
C61 C66 1.389(12) .
C61 N6 1.426(11) .
C62 C63 1.395(13) .
C62 H62 0.9500 .
C63 C64 1.373(15) .
C63 H63 0.9500 .
C64 C65 1.361(16) .
C64 H64 0.9500 .
C65 C66 1.402(14) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C72 1.404(12) .
C67 N6 1.407(12) .
C67 C68 1.413(13) .
C68 C69 1.357(14) .
C68 H68 0.9500 .
C69 C70 1.361(12) .
C69 H69 0.9500 .
C70 C71 1.397(13) .
C70 H70 0.9500 .
C71 C72 1.367(13) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.381(14) .
C73 C78 1.418(13) .
C73 N7 1.424(11) .
C74 C75 1.374(12) .
C74 H74 0.9500 .
C75 C76 1.398(14) .
C75 H75 0.9500 .
C76 C77 1.368(15) .
C76 H76 0.9500 .
C77 C78 1.395(12) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 N7 1.388(11) .
C79 C80 1.401(12) .
C79 C84 1.404(12) .
C80 C81 1.377(12) .
C80 H80 0.9500 .
C81 C82 1.390(12) .
C81 H81 0.9500 .
C82 C83 1.384(12) .
C82 H82 0.9500 .
C83 C84 1.358(12) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 C86 1.394(12) .
C85 C90 1.399(15) .
C85 P2 1.802(11) .
C86 C87 1.369(13) .
C86 H86 0.9500 .
C87 C88 1.407(16) .
C87 H87 0.9500 .
C88 C89 1.344(15) .
C88 H88 0.9500 .
C89 C90 1.418(15) .
C89 H89 0.9500 .
C90 H90 0.9500 .
C91 C92 1.381(15) .
C91 C96 1.387(14) .
C91 P2 1.810(10) .
C92 C93 1.387(13) .
C92 H92 0.9500 .
C93 C94 1.367(16) .
C93 H93 0.9500 .
C94 C95 1.372(17) .
C94 H94 0.9500 .
C95 C96 1.398(12) .
C95 H95 0.9500 .
C96 H96 0.9500 .
C97 C98 1.418(15) .
C97 C101 1.419(15) .
C97 C102 1.520(15) .
C97 Co1 2.056(12) .
C98 C99 1.431(16) .
C98 C103 1.482(14) .
C98 Co1 2.038(12) .
C99 C100 1.386(13) .
C99 C104 1.520(14) .
C99 Co1 2.035(10) .
C100 C101 1.422(14) .
C100 C105 1.504(14) .
C100 Co1 2.045(10) .
C101 C106 1.514(13) .
C101 Co1 2.013(11) .
C102 H10A 0.9800 .
C102 H10B 0.9800 .
C102 H10C 0.9800 .
C103 H10D 0.9800 .
C103 H10E 0.9800 .
C103 H10F 0.9800 .
C104 H10G 0.9800 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
C105 H10J 0.9800 .
C105 H10K 0.9800 .
C105 H10L 0.9800 .
C106 H10M 0.9800 .
C106 H10N 0.9800 .
C106 H10O 0.9800 .
C107 C108 1.418(14) .
C107 C111 1.437(16) .
C107 C112 1.484(14) .
C107 Co1 2.038(11) .
C108 C109 1.417(16) .
C108 C113 1.530(15) .
C108 Co1 2.052(10) .
C109 C110 1.407(15) .
C109 C114 1.486(13) .
C109 Co1 2.045(12) .
C110 C111 1.404(14) .
C110 C115 1.544(15) .
C110 Co1 2.026(12) .
C111 C116 1.485(13) .
C111 Co1 2.041(11) .
C112 H11A 0.9800 .
C112 H11B 0.9800 .
C112 H11C 0.9800 .
C113 H11D 0.9800 .
C113 H11E 0.9800 .
C113 H11F 0.9800 .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
C114 H11I 0.9800 .
C115 H11J 0.9800 .
C115 H11K 0.9800 .
C115 H11L 0.9800 .
C116 H11M 0.9800 .
C116 H11N 0.9800 .
C116 H11O 0.9800 .
C117 C121 1.435(13) .
C117 C118 1.475(13) .
C117 C122 1.491(13) .
C117 Co2 2.068(11) .
C118 C119 1.406(14) .
C118 C123 1.490(13) .
C118 Co2 2.042(11) .
C119 C120 1.419(13) .
C119 C124 1.509(12) .
C119 Co2 2.046(10) .
C120 C121 1.417(13) .
C120 C125 1.508(13) .
C120 Co2 2.029(10) .
C121 C126 1.481(12) .
C121 Co2 2.045(10) .
C122 H12A 0.9800 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C125 H12J 0.9800 .
C125 H12K 0.9800 .
C125 H12L 0.9800 .
C126 H12M 0.9800 .
C126 H12N 0.9800 .
C126 H12O 0.9800 .
C127 C128 1.394(16) .
C127 C131 1.398(18) .
C127 C132 1.511(16) .
C127 Co3 2.036(11) .
C128 C129 1.394(16) .
C128 C133 1.511(17) .
C128 Co3 2.033(11) .
C129 C130 1.441(16) .
C129 C134 1.507(13) .
C129 Co3 2.046(10) .
C130 C131 1.385(16) .
C130 C135 1.489(17) .
C130 Co3 2.047(13) .
C131 C136 1.515(16) .
C131 Co3 2.018(12) .
C132 H13A 0.9800 .
C132 H13B 0.9800 .
C132 H13C 0.9800 .
C133 H13D 0.9800 .
C133 H13E 0.9800 .
C133 H13F 0.9800 .
C134 H13G 0.9800 .
C134 H13H 0.9800 .
C134 H13I 0.9800 .
C135 H13J 0.9800 .
C135 H13K 0.9800 .
C135 H13L 0.9800 .
C136 H13M 0.9800 .
C136 H13N 0.9800 .
C136 H13O 0.9800 .
Co2 C120 2.028(10) 3_766
Co2 C118 2.042(11) 3_766
Co2 C119 2.046(10) 3_766
Co2 C121 2.045(10) 3_766
Co2 C117 2.068(11) 3_766
Co3 C131 2.019(12) 3_576
Co3 C128 2.033(11) 3_576
Co3 C127 2.036(11) 3_576
Co3 C129 2.046(10) 3_576
Co3 C130 2.047(13) 3_576
N4 V1 1.947(8) .
N2 V1 1.914(8) .
N3 V1 1.931(8) .
N1 P1 1.637(9) .
N1 V1 1.708(8) .
N5 V2 1.940(8) .
N6 V2 1.963(8) .
N7 V2 1.924(8) .
N8 P2 1.626(8) .
N8 V2 1.715(8) .
O1 P1 1.486(6) .
O2 P2 1.494(6) .
