#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/78/4067814.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_4067814
loop_
_publ_author_name
'Wiedner, Eric S.'
'Yang, Jenny Y.'
'Chen, Shentan'
'Raugei, Simone'
'Dougherty, William G.'
'Kassel, W. Scott'
'Helm, Monte L.'
'Bullock, R. Morris'
'Rakowski DuBois, M.'
'DuBois, Daniel L.'
_publ_section_title
;
 Stabilization of Nickel Complexes with Ni0···H--N
 Bonding Interactions Using Sterically Demanding Cyclic Diphosphine
 Ligands
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              144
_journal_paper_doi               10.1021/om200709z
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C74 H111 B1.5 Co1.5 F6 N7 P6'
_chemical_formula_weight         1503.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.718(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.876(4)
_cell_length_b                   11.517(3)
_cell_length_c                   43.545(12)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.20
_cell_measurement_theta_min      2.66
_cell_volume                     7457(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.1168
_diffrn_reflns_av_sigmaI/netI    0.1531
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            99242
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.34
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.066
_refine_diff_density_min         -2.518
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         28678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0419P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                15033
_reflns_number_total             28678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200709z_si_002.cif
_cod_data_source_block           pnl077
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7457(4)
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C74 H111 B1.50 Co1.50 F6 N7 P6'
_cod_database_code               4067814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.26145(2) 0.09044(3) 0.086523(7) 0.01155(7) Uani 1 1 d .
Co2 Co 0.7500 0.86900(5) 0.2500 0.02429(13) Uani 1 2 d S
B1 B 0.7215(3) 0.8596(4) 0.08283(8) 0.0366(9) Uani 1 1 d .
F1 F 0.65549(16) 0.7854(3) 0.09290(6) 0.0935(10) Uani 1 1 d .
F2 F 0.76391(19) 0.8134(2) 0.05838(4) 0.0771(8) Uani 1 1 d .
F3 F 0.68328(11) 0.96459(16) 0.07444(4) 0.0388(4) Uani 1 1 d .
F4 F 0.78302(13) 0.8738(2) 0.10675(5) 0.0648(7) Uani 1 1 d .
B2 B 0.2500 0.9422(4) 0.2500 0.0285(11) Uani 1 2 d S
F5 F 0.19739(12) 0.87502(18) 0.23054(5) 0.0506(6) Uani 1 1 d .
F6 F 0.30644(16) 1.0071(2) 0.23251(5) 0.0680(8) Uani 1 1 d .
N1 N 0.45595(13) 0.20129(18) 0.08573(4) 0.0136(4) Uani 1 1 d .
N2 N 0.37694(13) -0.11365(18) 0.13491(4) 0.0137(4) Uani 1 1 d .
N3 N 0.07040(13) 0.21175(18) 0.09618(4) 0.0158(4) Uani 1 1 d .
N4 N 0.13962(14) -0.02871(19) 0.02355(4) 0.0173(4) Uani 1 1 d .
N5 N 0.94550(13) 0.70720(17) 0.25073(4) 0.0136(4) Uani 1 1 d .
N6 N 0.64126(13) 0.99984(17) 0.19371(4) 0.0137(4) Uani 1 1 d .
P1 P 0.38311(4) -0.01711(6) 0.075204(14) 0.01221(13) Uani 1 1 d .
P2 P 0.34088(4) 0.12284(6) 0.130535(14) 0.01161(12) Uani 1 1 d .
P3 P 0.18797(4) 0.18635(6) 0.048058(14) 0.01393(13) Uani 1 1 d .
P4 P 0.13173(4) -0.01164(6) 0.088218(14) 0.01284(13) Uani 1 1 d .
P5 P 0.89051(4) 0.93482(6) 0.245756(14) 0.01328(13) Uani 1 1 d .
P6 P 0.69005(4) 0.77506(6) 0.208717(15) 0.01356(13) Uani 1 1 d .
C1 C 0.40015(16) -0.1141(2) 0.04112(5) 0.0147(5) Uani 1 1 d .
C2 C 0.33343(17) -0.2144(2) 0.04242(6) 0.0217(6) Uani 1 1 d .
H2A H 0.3375 -0.2617 0.0238 0.033 Uiso 1 1 calc R
H2B H 0.2723 -0.1835 0.0438 0.033 Uiso 1 1 calc R
H2C H 0.3476 -0.2625 0.0605 0.033 Uiso 1 1 calc R
C3 C 0.49621(16) -0.1611(2) 0.03965(6) 0.0180(5) Uani 1 1 d .
H3A H 0.5018 -0.2086 0.0211 0.027 Uiso 1 1 calc R
H3B H 0.5098 -0.2087 0.0579 0.027 Uiso 1 1 calc R
H3C H 0.5386 -0.0960 0.0390 0.027 Uiso 1 1 calc R
C4 C 0.37693(17) -0.0425(2) 0.01238(5) 0.0200(6) Uani 1 1 d .
H4A H 0.3796 -0.0922 -0.0058 0.030 Uiso 1 1 calc R
H4B H 0.4201 0.0213 0.0107 0.030 Uiso 1 1 calc R
H4C H 0.3161 -0.0107 0.0139 0.030 Uiso 1 1 calc R
C5 C 0.47632(15) 0.0895(2) 0.07157(6) 0.0153(5) Uani 1 1 d .
H5A H 0.5317 0.0573 0.0814 0.018 Uiso 1 1 calc R
H5B H 0.4879 0.1018 0.0495 0.018 Uiso 1 1 calc R
C6 C 0.58126(16) 0.2857(2) 0.05683(6) 0.0191(5) Uani 1 1 d .
H6A H 0.5991 0.2106 0.0504 0.023 Uiso 1 1 calc R
C7 C 0.62821(18) 0.3828(2) 0.04714(6) 0.0233(6) Uani 1 1 d .
H7A H 0.6771 0.3732 0.0338 0.028 Uiso 1 1 calc R
C8 C 0.60477(19) 0.4928(3) 0.05654(6) 0.0266(6) Uani 1 1 d .
H8A H 0.6376 0.5589 0.0501 0.032 Uiso 1 1 calc R
C9 C 0.53228(19) 0.5046(3) 0.07554(6) 0.0263(6) Uani 1 1 d .
H9A H 0.5155 0.5798 0.0823 0.032 Uiso 1 1 calc R
C10 C 0.48399(18) 0.4093(2) 0.08486(6) 0.0210(5) Uani 1 1 d .
H10A H 0.4337 0.4198 0.0975 0.025 Uiso 1 1 calc R
C11 C 0.50855(16) 0.2976(2) 0.07585(5) 0.0149(5) Uani 1 1 d .
C12 C 0.44761(15) 0.1931(2) 0.11909(5) 0.0143(5) Uani 1 1 d .
H12A H 0.4508 0.2721 0.1280 0.017 Uiso 1 1 calc R
H12B H 0.4990 0.1480 0.1278 0.017 Uiso 1 1 calc R
C13 C 0.30047(16) 0.2192(2) 0.16165(5) 0.0157(5) Uani 1 1 d .
C14 C 0.36839(17) 0.2334(2) 0.18842(5) 0.0198(5) Uani 1 1 d .
H14A H 0.3439 0.2863 0.2037 0.030 Uiso 1 1 calc R
H14B H 0.4246 0.2654 0.1808 0.030 Uiso 1 1 calc R
H14C H 0.3802 0.1576 0.1979 0.030 Uiso 1 1 calc R
C15 C 0.27849(18) 0.3359(2) 0.14677(6) 0.0234(6) Uani 1 1 d .
H15A H 0.2451 0.3839 0.1611 0.035 Uiso 1 1 calc R
H15B H 0.2418 0.3235 0.1280 0.035 Uiso 1 1 calc R
H15C H 0.3344 0.3754 0.1416 0.035 Uiso 1 1 calc R
C16 C 0.21278(17) 0.1666(3) 0.17315(6) 0.0246(6) Uani 1 1 d .
H16A H 0.1882 0.2171 0.1889 0.037 Uiso 1 1 calc R
H16B H 0.2251 0.0897 0.1819 0.037 Uiso 1 1 calc R
H16C H 0.1691 0.1596 0.1559 0.037 Uiso 1 1 calc R
C17 C 0.38354(17) -0.0048(2) 0.15199(5) 0.0154(5) Uani 1 1 d .
H17A H 0.4474 0.0089 0.1580 0.018 Uiso 1 1 calc R
H17B H 0.3495 -0.0126 0.1711 0.018 Uiso 1 1 calc R
C18 C 0.33639(16) -0.2213(2) 0.18067(5) 0.0165(5) Uani 1 1 d .
H18A H 0.3042 -0.1553 0.1874 0.020 Uiso 1 1 calc R
C19 C 0.33653(16) -0.3213(2) 0.19814(6) 0.0184(5) Uani 1 1 d .
H19A H 0.3054 -0.3225 0.2169 0.022 Uiso 1 1 calc R
C20 C 0.38117(17) -0.4193(2) 0.18878(6) 0.0209(6) Uani 1 1 d .
H20A H 0.3798 -0.4887 0.2006 0.025 Uiso 1 1 calc R
C21 C 0.42789(17) -0.4146(2) 0.16187(6) 0.0209(6) Uani 1 1 d .
H21A H 0.4591 -0.4815 0.1552 0.025 Uiso 1 1 calc R
C22 C 0.43018(16) -0.3140(2) 0.14439(6) 0.0175(5) Uani 1 1 d .
H22A H 0.4642 -0.3123 0.1263 0.021 Uiso 1 1 calc R
C23 C 0.38291(15) -0.2154(2) 0.15314(5) 0.0137(5) Uani 1 1 d .
C24 C 0.42673(16) -0.1143(2) 0.10659(5) 0.0179(5) Uani 1 1 d .
H24A H 0.4275 -0.1948 0.0986 0.022 Uiso 1 1 calc R
H24B H 0.4897 -0.0921 0.1116 0.022 Uiso 1 1 calc R
C25 C 0.23521(17) 0.3146(2) 0.02775(5) 0.0177(5) Uani 1 1 d .
C26 C 0.25324(19) 0.4094(2) 0.05190(6) 0.0245(6) Uani 1 1 d .
H26A H 0.2870 0.4730 0.0427 0.037 Uiso 1 1 calc R
H26B H 0.2883 0.3768 0.0692 0.037 Uiso 1 1 calc R
H26C H 0.1959 0.4390 0.0592 0.037 Uiso 1 1 calc R
C27 C 0.17060(18) 0.3612(2) 0.00237(6) 0.0242(6) Uani 1 1 d .
H27A H 0.1958 0.4319 -0.0065 0.036 Uiso 1 1 calc R
H27B H 0.1123 0.3790 0.0112 0.036 Uiso 1 1 calc R
H27C H 0.1625 0.3024 -0.0137 0.036 Uiso 1 1 calc R
C28 C 0.32461(17) 0.2791(3) 0.01413(6) 0.0240(6) Uani 1 1 d .
H28A H 0.3534 0.3475 0.0053 0.036 Uiso 1 1 calc R
H28B H 0.3137 0.2210 -0.0020 0.036 Uiso 1 1 calc R
H28C H 0.3640 0.2461 0.0303 0.036 Uiso 1 1 calc R
C29 C 0.08094(16) 0.2429(2) 0.06384(5) 0.0168(5) Uani 1 1 d .
H29A H 0.0798 0.3285 0.0618 0.020 Uiso 1 1 calc R
H29B H 0.0295 0.2114 0.0515 0.020 Uiso 1 1 calc R
C30 C -0.04758(17) 0.2687(2) 0.13169(6) 0.0180(5) Uani 1 1 d .
H30A H -0.0788 0.1980 0.1279 0.022 Uiso 1 1 calc R
C31 C -0.07787(17) 0.3455(2) 0.15375(6) 0.0216(6) Uani 1 1 d .
H31A H -0.1296 0.3266 0.1650 0.026 Uiso 1 1 calc R
C32 C -0.03361(19) 0.4488(2) 0.15943(6) 0.0236(6) Uani 1 1 d .
H32A H -0.0519 0.4987 0.1754 0.028 Uiso 1 1 calc R
C33 C 0.03790(17) 0.4786(2) 0.14146(6) 0.0210(6) Uani 1 1 d .
H33A H 0.0667 0.5515 0.1445 0.025 Uiso 1 1 calc R
C34 C 0.06802(16) 0.4036(2) 0.11912(6) 0.0181(5) Uani 1 1 d .
H34A H 0.1159 0.4264 0.1065 0.022 Uiso 1 1 calc R
C35 C 0.02850(16) 0.2953(2) 0.11509(5) 0.0151(5) Uani 1 1 d .
C36 C 0.04465(16) 0.0916(2) 0.10136(5) 0.0160(5) Uani 1 1 d .
H36A H -0.0130 0.0755 0.0902 0.019 Uiso 1 1 calc R
H36B H 0.0353 0.0796 0.1235 0.019 Uiso 1 1 calc R
C37 C 0.10495(16) -0.1427(2) 0.11167(5) 0.0158(5) Uani 1 1 d .
C38 C 0.13302(16) -0.1175(2) 0.14522(5) 0.0186(5) Uani 1 1 d .
H38A H 0.1272 -0.1884 0.1574 0.028 Uiso 1 1 calc R
H38B H 0.0941 -0.0569 0.1534 0.028 Uiso 1 1 calc R
H38C H 0.1957 -0.0911 0.1462 0.028 Uiso 1 1 calc R
C39 C 0.00528(16) -0.1752(2) 0.10982(6) 0.0203(5) Uani 1 1 d .
H39A H -0.0043 -0.2462 0.1217 0.030 Uiso 1 1 calc R
H39B H -0.0133 -0.1882 0.0883 0.030 Uiso 1 1 calc R
H39C H -0.0304 -0.1119 0.1183 0.030 Uiso 1 1 calc R
C40 C 0.16321(17) -0.2428(2) 0.10057(6) 0.0203(6) Uani 1 1 d .
H40A H 0.1520 -0.3121 0.1129 0.030 Uiso 1 1 calc R
H40B H 0.2268 -0.2213 0.1027 0.030 Uiso 1 1 calc R
H40C H 0.1481 -0.2593 0.0789 0.030 Uiso 1 1 calc R
C41 C 0.08131(16) -0.0508(2) 0.04942(5) 0.0180(5) Uani 1 1 d .
H41A H 0.0654 -0.1343 0.0495 0.022 Uiso 1 1 calc R
H41B H 0.0249 -0.0064 0.0461 0.022 Uiso 1 1 calc R
C42 C 0.11677(18) -0.2265(2) 0.00318(6) 0.0226(6) Uani 1 1 d .
H42A H 0.1003 -0.2528 0.0229 0.027 Uiso 1 1 calc R
C43 C 0.12079(18) -0.3054(3) -0.02066(7) 0.0291(7) Uani 1 1 d .
H43A H 0.1068 -0.3846 -0.0171 0.035 Uiso 1 1 calc R
C44 C 0.14477(18) -0.2706(3) -0.04945(7) 0.0302(7) Uani 1 1 d .
H44A H 0.1482 -0.3252 -0.0657 0.036 Uiso 1 1 calc R
C45 C 0.16371(17) -0.1554(3) -0.05426(6) 0.0274(7) Uani 1 1 d .
H45A H 0.1805 -0.1307 -0.0741 0.033 Uiso 1 1 calc R
C46 C 0.15888(16) -0.0745(3) -0.03084(6) 0.0210(6) Uani 1 1 d .
H46A H 0.1709 0.0049 -0.0350 0.025 Uiso 1 1 calc R
C47 C 0.13645(16) -0.1084(2) -0.00111(5) 0.0179(5) Uani 1 1 d .
C48 C 0.14740(16) 0.0938(2) 0.01569(5) 0.0172(5) Uani 1 1 d .
H48A H 0.0878 0.1225 0.0083 0.021 Uiso 1 1 calc R
H48B H 0.1893 0.1017 -0.0014 0.021 Uiso 1 1 calc R
C49 C 0.92142(16) 1.0495(2) 0.21777(5) 0.0151(5) Uani 1 1 d .
C50 C 1.02064(16) 1.0847(2) 0.22059(6) 0.0196(5) Uani 1 1 d .
H50A H 1.0325 1.1469 0.2059 0.029 Uiso 1 1 calc R
H50B H 1.0585 1.0175 0.2162 0.029 Uiso 1 1 calc R
H50C H 1.0343 1.1123 0.2415 0.029 Uiso 1 1 calc R
C51 C 0.90058(17) 1.0053(2) 0.18526(5) 0.0189(5) Uani 1 1 d .
H51A H 0.9103 1.0679 0.1705 0.028 Uiso 1 1 calc R
H51B H 0.8378 0.9796 0.1836 0.028 Uiso 1 1 calc R
H51C H 0.9403 0.9399 0.1808 0.028 Uiso 1 1 calc R
C52 C 0.85908(17) 1.1531(2) 0.22371(6) 0.0187(5) Uani 1 1 d .
H52A H 0.8732 1.2167 0.2097 0.028 Uiso 1 1 calc R
H52B H 0.8680 1.1793 0.2450 0.028 Uiso 1 1 calc R
H52C H 0.7963 1.1294 0.2202 0.028 Uiso 1 1 calc R
C53 C 0.97634(16) 0.8209(2) 0.24022(5) 0.0142(5) Uani 1 1 d .
H53A H 0.9903 0.8162 0.2182 0.017 Uiso 1 1 calc R
H53B H 1.0323 0.8423 0.2517 0.017 Uiso 1 1 calc R
C54 C 0.96998(17) 0.4989(2) 0.24928(6) 0.0170(5) Uani 1 1 d .
H54A H 0.9133 0.4885 0.2584 0.020 Uiso 1 1 calc R
C55 C 1.02209(17) 0.4034(2) 0.24302(6) 0.0199(5) Uani 1 1 d .
H55A H 1.0018 0.3281 0.2484 0.024 Uiso 1 1 calc R
C56 C 1.10359(18) 0.4160(2) 0.22894(6) 0.0251(6) Uani 1 1 d .
H56A H 1.1400 0.3502 0.2250 0.030 Uiso 1 1 calc R
C57 C 1.13107(18) 0.5253(3) 0.22077(6) 0.0247(6) Uani 1 1 d .
H57A H 1.1861 0.5343 0.2105 0.030 Uiso 1 1 calc R
C58 C 1.08022(16) 0.6225(2) 0.22720(6) 0.0184(5) Uani 1 1 d .
H58A H 1.1004 0.6972 0.2213 0.022 Uiso 1 1 calc R
C59 C 0.99942(16) 0.6110(2) 0.24237(5) 0.0146(5) Uani 1 1 d .
C60 C 0.57840(15) 0.7080(2) 0.21663(5) 0.0140(5) Uani 1 1 d .
H60A H 0.5312 0.7507 0.2048 0.017 Uiso 1 1 calc R
H60B H 0.5784 0.6270 0.2090 0.017 Uiso 1 1 calc R
C61 C 0.74279(16) 0.6630(2) 0.18405(6) 0.0155(5) Uani 1 1 d .
C62 C 0.76413(17) 0.5584(2) 0.20467(6) 0.0181(5) Uani 1 1 d .
H62A H 0.7950 0.4989 0.1928 0.027 Uiso 1 1 calc R
H62B H 0.7081 0.5264 0.2124 0.027 Uiso 1 1 calc R
H62C H 0.8030 0.5829 0.2220 0.027 Uiso 1 1 calc R
C63 C 0.83143(16) 0.7114(2) 0.17230(6) 0.0192(5) Uani 1 1 d .
H63A H 0.8615 0.6517 0.1603 0.029 Uiso 1 1 calc R
H63B H 0.8705 0.7341 0.1898 0.029 Uiso 1 1 calc R
H63C H 0.8190 0.7793 0.1593 0.029 Uiso 1 1 calc R
C64 C 0.68264(17) 0.6273(2) 0.15628(6) 0.0190(5) Uani 1 1 d .
H64A H 0.7119 0.5648 0.1450 0.029 Uiso 1 1 calc R
H64B H 0.6732 0.6943 0.1427 0.029 Uiso 1 1 calc R
H64C H 0.6245 0.6000 0.1634 0.029 Uiso 1 1 calc R
C65 C 0.65700(16) 0.8869(2) 0.17988(5) 0.0147(5) Uani 1 1 d .
H65A H 0.7051 0.8942 0.1648 0.018 Uiso 1 1 calc R
H65B H 0.6016 0.8614 0.1687 0.018 Uiso 1 1 calc R
C66 C 0.67564(15) 1.0903(2) 0.14420(6) 0.0166(5) Uani 1 1 d .
H66A H 0.6887 1.0162 0.1359 0.020 Uiso 1 1 calc R
C67 C 0.68544(16) 1.1885(2) 0.12627(6) 0.0194(5) Uani 1 1 d .
H67A H 0.7060 1.1805 0.1059 0.023 Uiso 1 1 calc R
C68 C 0.66605(17) 1.2974(2) 0.13719(6) 0.0215(6) Uani 1 1 d .
H68A H 0.6723 1.3642 0.1246 0.026 Uiso 1 1 calc R
C69 C 0.63706(17) 1.3071(2) 0.16707(6) 0.0209(6) Uani 1 1 d .
H69A H 0.6233 1.3815 0.1751 0.025 Uiso 1 1 calc R
C70 C 0.62797(17) 1.2103(2) 0.18532(6) 0.0194(5) Uani 1 1 d .
H70A H 0.6085 1.2194 0.2058 0.023 Uiso 1 1 calc R
C71 C 0.64683(15) 1.0986(2) 0.17440(5) 0.0138(5) Uani 1 1 d .
C72 C 0.92913(16) 0.9971(2) 0.28361(5) 0.0145(5) Uani 1 1 d .
H72A H 0.9802 0.9505 0.2919 0.017 Uiso 1 1 calc R
H72B H 0.9511 1.0772 0.2803 0.017 Uiso 1 1 calc R
N7 N 1.00833(19) 0.5664(2) 0.05215(6) 0.0393(7) Uani 1 1 d .
C73 C 0.8632(2) 0.5744(3) 0.08393(7) 0.0335(7) Uani 1 1 d .
H73A H 0.8722 0.5279 0.1026 0.050 Uiso 1 1 calc R
H73B H 0.8124 0.5429 0.0717 0.050 Uiso 1 1 calc R
H73C H 0.8504 0.6550 0.0895 0.050 Uiso 1 1 calc R
C74 C 0.9441(2) 0.5703(3) 0.06596(7) 0.0281(7) 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 '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 Co1 P1 82.71(3) . .
P2 Co1 P3 141.19(3) . .
P1 Co1 P3 118.61(3) . .
P2 Co1 P4 118.98(3) . .
P1 Co1 P4 114.31(3) . .
P3 Co1 P4 83.35(3) . .
P5 Co2 P5 140.37(5) . 2_655
P5 Co2 P6 83.13(3) . 2_655
P5 Co2 P6 116.39(3) 2_655 2_655
P5 Co2 P6 116.38(2) . .
P5 Co2 P6 83.13(3) 2_655 .
P6 Co2 P6 122.76(5) 2_655 .
F2 B1 F4 109.0(3) . .
F2 B1 F1 110.9(4) . .
F4 B1 F1 107.2(3) . .
F2 B1 F3 109.4(3) . .
F4 B1 F3 110.8(3) . .
F1 B1 F3 109.5(3) . .
F6 B2 F6 114.0(4) 2 .
F6 B2 F5 107.60(12) 2 .
F6 B2 F5 108.14(12) . .
F6 B2 F5 108.14(12) 2 2
F6 B2 F5 107.60(12) . 2
F5 B2 F5 111.5(4) . 2
C11 N1 C12 114.30(18) . .
C11 N1 C5 115.66(18) . .
C12 N1 C5 112.72(19) . .
C23 N2 C24 116.42(19) . .
C23 N2 C17 115.02(18) . .
C24 N2 C17 114.0(2) . .
C35 N3 C36 115.57(19) . .
C35 N3 C29 116.9(2) . .
C36 N3 C29 114.7(2) . .
C47 N4 C48 116.8(2) . .
C47 N4 C41 117.7(2) . .
C48 N4 C41 113.7(2) . .
C59 N5 C53 115.61(19) . .
C59 N5 C60 113.92(18) . 2_655
C53 N5 C60 112.46(18) . 2_655
C71 N6 C65 117.30(19) . .
C71 N6 C72 118.26(19) . 2_655
C65 N6 C72 112.84(19) . 2_655
C5 P1 C24 102.37(11) . .
C5 P1 C1 101.90(11) . .
C24 P1 C1 99.74(11) . .
C5 P1 Co1 105.09(8) . .
C24 P1 Co1 115.59(8) . .
C1 P1 Co1 128.72(8) . .
C17 P2 C12 101.45(11) . .
C17 P2 C13 102.71(11) . .
C12 P2 C13 103.40(11) . .
C17 P2 Co1 117.57(8) . .
C12 P2 Co1 105.89(8) . .
C13 P2 Co1 122.99(8) . .
C48 P3 C25 102.29(12) . .
C48 P3 C29 102.61(11) . .
C25 P3 C29 103.60(12) . .
C48 P3 Co1 114.94(8) . .
C25 P3 Co1 123.79(8) . .
C29 P3 Co1 107.22(8) . .
C36 P4 C37 100.72(11) . .
C36 P4 C41 99.60(11) . .
C37 P4 C41 102.16(11) . .
C36 P4 Co1 106.27(9) . .
C37 P4 Co1 129.23(8) . .
C41 P4 Co1 114.36(8) . .
C53 P5 C49 103.44(11) . .
C53 P5 C72 101.05(11) . .
C49 P5 C72 103.22(11) . .
C53 P5 Co2 114.86(8) . .
C49 P5 Co2 122.94(8) . .
C72 P5 Co2 108.67(8) . .
C65 P6 C61 101.43(11) . .
C65 P6 C60 101.09(11) . .
C61 P6 C60 102.18(11) . .
C65 P6 Co2 107.25(8) . .
C61 P6 Co2 128.78(8) . .
C60 P6 Co2 112.47(8) . .
C2 C1 C4 107.9(2) . .
C2 C1 C3 110.1(2) . .
C4 C1 C3 110.2(2) . .
C2 C1 P1 108.49(16) . .
C4 C1 P1 107.02(17) . .
C3 C1 P1 113.01(16) . .
N1 C5 P1 112.34(16) . .
C11 C6 C7 120.6(2) . .
C8 C7 C6 121.0(2) . .
C7 C8 C9 118.4(3) . .
C10 C9 C8 121.3(3) . .
C9 C10 C11 120.5(2) . .
C6 C11 C10 118.2(2) . .
C6 C11 N1 123.1(2) . .
C10 C11 N1 118.7(2) . .
N1 C12 P2 113.05(15) . .
C15 C13 C14 111.0(2) . .
C15 C13 C16 108.2(2) . .
C14 C13 C16 110.0(2) . .
C15 C13 P2 106.61(17) . .
C14 C13 P2 113.42(17) . .
C16 C13 P2 107.30(17) . .
N2 C17 P2 114.19(16) . .
C19 C18 C23 121.3(2) . .
C18 C19 C20 120.9(2) . .
C21 C20 C19 118.5(2) . .
C20 C21 C22 121.4(2) . .
C21 C22 C23 120.6(2) . .
C22 C23 C18 117.3(2) . .
C22 C23 N2 122.9(2) . .
C18 C23 N2 119.7(2) . .
N2 C24 P1 116.21(16) . .
C28 C25 C26 108.7(2) . .
C28 C25 C27 110.3(2) . .
C26 C25 C27 109.6(2) . .
C28 C25 P3 108.46(18) . .
C26 C25 P3 107.37(17) . .
C27 C25 P3 112.32(18) . .
N3 C29 P3 112.61(16) . .
C31 C30 C35 120.2(3) . .
C32 C31 C30 120.6(2) . .
C31 C32 C33 119.0(2) . .
C32 C33 C34 120.9(3) . .
C33 C34 C35 120.3(2) . .
C34 C35 C30 118.6(2) . .
C34 C35 N3 119.3(2) . .
C30 C35 N3 121.9(2) . .
N3 C36 P4 111.78(16) . .
C39 C37 C40 110.9(2) . .
C39 C37 C38 109.4(2) . .
C40 C37 C38 107.6(2) . .
C39 C37 P4 113.00(17) . .
C40 C37 P4 107.69(16) . .
C38 C37 P4 108.09(17) . .
N4 C41 P4 114.79(16) . .
C43 C42 C47 121.5(3) . .
C44 C43 C42 120.8(3) . .
C43 C44 C45 118.7(3) . .
C44 C45 C46 121.5(3) . .
C45 C46 C47 120.8(3) . .
C46 C47 C42 116.7(2) . .
C46 C47 N4 121.2(2) . .
C42 C47 N4 122.0(2) . .
N4 C48 P3 113.85(16) . .
C51 C49 C50 109.3(2) . .
C51 C49 C52 108.0(2) . .
C50 C49 C52 111.4(2) . .
C51 C49 P5 108.79(17) . .
C50 C49 P5 113.01(16) . .
C52 C49 P5 106.14(16) . .
N5 C53 P5 111.65(16) . .
C55 C54 C59 120.8(2) . .
C54 C55 C56 120.7(3) . .
C57 C56 C55 118.9(2) . .
C56 C57 C58 121.3(3) . .
C57 C58 C59 120.2(2) . .
C54 C59 C58 118.0(2) . .
C54 C59 N5 118.8(2) . .
C58 C59 N5 123.2(2) . .
N5 C60 P6 114.87(15) 2_655 .
C62 C61 C63 108.5(2) . .
C62 C61 C64 110.9(2) . .
C63 C61 C64 108.7(2) . .
C62 C61 P6 106.86(17) . .
C63 C61 P6 108.71(17) . .
C64 C61 P6 113.09(17) . .
N6 C65 P6 112.54(16) . .
C67 C66 C71 121.0(2) . .
C68 C67 C66 121.6(2) . .
C67 C68 C69 118.2(2) . .
C70 C69 C68 121.0(2) . .
C69 C70 C71 121.5(2) . .
C66 C71 C70 116.8(2) . .
C66 C71 N6 121.8(2) . .
C70 C71 N6 121.2(2) . .
N6 C72 P5 113.33(16) 2_655 .
N7 C74 C73 179.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 P2 2.2522(8) .
Co1 P1 2.2597(8) .
Co1 P3 2.2606(8) .
Co1 P4 2.2628(9) .
Co2 P5 2.2363(9) .
Co2 P5 2.2363(9) 2_655
Co2 P6 2.2585(8) 2_655
Co2 P6 2.2586(8) .
B1 F2 1.361(4) .
B1 F4 1.375(4) .
B1 F1 1.384(5) .
B1 F3 1.381(4) .
B2 F6 1.372(3) 2
B2 F6 1.372(3) .
B2 F5 1.375(3) .
B2 F5 1.375(3) 2
N1 C11 1.431(3) .
N1 C12 1.464(3) .
N1 C5 1.463(3) .
N2 C23 1.417(3) .
N2 C24 1.458(3) .
N2 C17 1.460(3) .
N3 C35 1.422(3) .
N3 C36 1.455(3) .
N3 C29 1.466(3) .
N4 C47 1.412(3) .
N4 C48 1.458(3) .
N4 C41 1.464(3) .
N5 C59 1.421(3) .
N5 C53 1.465(3) .
N5 C60 1.476(3) 2_655
N6 C71 1.418(3) .
N6 C65 1.455(3) .
N6 C72 1.461(3) 2_655
P1 C5 1.863(2) .
P1 C24 1.868(2) .
P1 C1 1.881(2) .
P2 C17 1.844(2) .
P2 C12 1.863(2) .
P2 C13 1.865(2) .
P3 C48 1.854(2) .
P3 C25 1.869(3) .
P3 C29 1.870(2) .
P4 C36 1.861(2) .
P4 C37 1.871(3) .
P4 C41 1.883(2) .
P5 C53 1.852(3) .
P5 C49 1.864(3) .
P5 C72 1.872(2) .
P6 C65 1.855(2) .
P6 C61 1.867(3) .
P6 C60 1.873(2) .
C1 C2 1.525(3) .
C1 C4 1.530(3) .
C1 C3 1.531(3) .
C6 C11 1.388(3) .
C6 C7 1.390(4) .
C7 C8 1.379(4) .
C8 C9 1.385(4) .
C9 C10 1.379(4) .
C10 C11 1.397(4) .
C13 C15 1.523(4) .
C13 C14 1.528(3) .
C13 C16 1.536(3) .
C18 C19 1.380(3) .
C18 C23 1.403(3) .
C19 C20 1.378(4) .
C20 C21 1.381(4) .
C21 C22 1.387(4) .
C22 C23 1.395(3) .
C25 C28 1.528(3) .
C25 C26 1.534(4) .
C25 C27 1.539(3) .
C30 C31 1.391(4) .
C30 C35 1.395(3) .
C31 C32 1.378(4) .
C32 C33 1.383(4) .
C33 C34 1.385(4) .
C34 C35 1.388(4) .
C37 C39 1.529(3) .
C37 C40 1.530(3) .
C37 C38 1.535(3) .
C42 C43 1.382(4) .
C42 C47 1.405(4) .
C43 C44 1.374(4) .
C44 C45 1.374(4) .
C45 C46 1.385(4) .
C46 C47 1.402(4) .
C49 C51 1.528(3) .
C49 C50 1.532(3) .
C49 C52 1.538(4) .
C54 C55 1.377(3) .
C54 C59 1.399(3) .
C55 C56 1.383(4) .
C56 C57 1.373(4) .
C57 C58 1.385(4) .
C58 C59 1.395(3) .
C60 N5 1.475(3) 2_655
C61 C62 1.530(3) .
C61 C63 1.534(3) .
C61 C64 1.539(3) .
C66 C67 1.385(3) .
C66 C71 1.399(3) .
C67 C68 1.374(4) .
C68 C69 1.387(4) .
C69 C70 1.378(4) .
C70 C71 1.403(3) .
C72 N6 1.461(3) 2_655
N7 C74 1.146(4) .
C73 C74 1.456(4) .
