#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/41/4334133.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_4334133
loop_
_publ_author_name
'Jeremy P. Krogman'
'Mark W. Bezpalko'
'Bruce M. Foxman'
'Christine M. Thomas'
_publ_section_title
;
 Synthesis, Structure, and Reactivity of an Anionic Zr-Oxo Relevant to CO2
 Reduction by a Zr/Co Heterobimetallic Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3022
_journal_page_last               3031
_journal_paper_doi               10.1021/ic302473j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C48.95 H84 Co1 I0.05 N3 O1.95 P3 Si1 Zr1'
_chemical_formula_sum            'C48.95 H84 Co I0.05 N3 O1.95 P3 Si Zr'
_chemical_formula_weight         1022.97
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             12-02-16
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   11.8774(5)
_cell_length_b                   11.8774(5)
_cell_length_c                   129.387(6)
_cell_measurement_reflns_used    6516
_cell_measurement_temperature    120
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     15807.5(12)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       174
_diffrn_reflns_limit_l_min       -161
_diffrn_reflns_number            46605
_diffrn_reflns_theta_full        28.717
_diffrn_reflns_theta_max         28.717
_diffrn_reflns_theta_min         2.005
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       plate
_exptl_crystal_F_000             6513.703
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9701
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0043073
_refine_ls_shift/su_mean         0.0001521
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +51.92P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0927
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0927
_reflns_limit_h_max              0
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              174
_reflns_limit_l_min              0
_reflns_number_gt                3357
_reflns_number_total             4552
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0575
_oxford_refine_ls_scale          0.0215936(13)
_oxford_reflns_number_all        4552
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'jk_242_2_0m in R-3c'
_cod_data_source_file            ic302473j_si_002_07.cif
_cod_data_source_block           6
_cod_original_cell_volume        15807.6(12)
_cod_original_sg_symbol_Hall     '-R 3 2"c '
_cod_original_sg_symbol_H-M      'R -3 c '
_cod_original_formula_sum        'C48.95 H84 Co1 I0.05 N3 O1.95 P3 Si1 Zr1'
_cod_database_code               4334133
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT ZR   (    1 ,X'S,U'S)  UNTIL CO   (    1 ) 
CONT I    (    1 ,X'S,U[ISO]) 
CONT P    (    1 ,X'S,U'S)  UNTIL O    (    1 ) 
CONT O    (    2 ,X'S,U[ISO]) 
CONT N    (    1 ,X'S,U'S)  UNTIL C    (   16 ) 
CONT C    (   17 ,X'S,U[ISO]) 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  13,X'S) H   (  12,X'S) 
RIDE C   (   4,X'S) H   (  43,X'S) H   (  42,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  73,X'S) H   (  72,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 102,X'S) H   ( 101,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 122,X'S) H   ( 121,X'S) H   ( 123,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 152,X'S) H   ( 151,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 162,X'S) H   ( 161,X'S) H   ( 163,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3
-x+y,y,z+1/2
x-y,-y,-z+1/2
-x+y+1/3,y+2/3,z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+y+2/3,y+1/3,z+5/6
x-y+2/3,-y+1/3,-z+5/6
x,x-y,z+1/2
-x,-x+y,-z+1/2
x+1/3,x-y+2/3,z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x+2/3,x-y+1/3,z+5/6
-x+2/3,-x+y+1/3,-z+5/6
-y,-x,z+1/2
y,x,-z+1/2
-y+1/3,-x+2/3,z+7/6
y+1/3,x+2/3,-z+7/6
-y+2/3,-x+1/3,z+5/6
y+2/3,x+1/3,-z+5/6
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.3333 0.6667 0.542912(3) 0.0200 1.0000 Uani S T . .
Co1 Co 0.3333 0.6667 0.521568(4) 0.0236 1.0000 Uani S T . .
I1 I 0.3333 0.6667 0.50263(11) 0.044(2) 0.046(2) Uiso S . 1 2
P1 P 0.35927(6) 0.50042(6) 0.527448(4) 0.0240 1.0000 Uani . . . .
Si1 Si 0.3333 0.6667 0.570732(8) 0.0282 1.0000 Uani S T . .
O1 O 0.3333 0.6667 0.55802(2) 0.0269 1.0000 Uani S T . .
O2 O 0.3333 0.6667 0.49952(4) 0.0616(19) 0.954(2) Uiso S . 1 1
N1 N 0.33299(17) 0.48908(17) 0.540351(14) 0.0231 1.0000 Uani . . . .
C1 C 0.5042(2) 0.7410(3) 0.575365(19) 0.0359 1.0000 Uani . . . .
C2 C 0.3355(2) 0.4042(2) 0.548225(17) 0.0249 1.0000 Uani . . . .
C3 C 0.4473(2) 0.4473(2) 0.554399(18) 0.0293 1.0000 Uani . . . .
C4 C 0.5667(2) 0.5777(2) 0.552769(19) 0.0330 1.0000 Uani . . . .
C5 C 0.4476(3) 0.3695(2) 0.562411(18) 0.0339 1.0000 Uani . . . .
C6 C 0.3398(3) 0.2515(2) 0.564897(19) 0.0348 1.0000 Uani . . . .
C7 C 0.3424(3) 0.1723(3) 0.57396(2) 0.0458 1.0000 Uani . . . .
C8 C 0.2298(3) 0.2123(2) 0.558995(19) 0.0333 1.0000 Uani . . . .
C9 C 0.2244(2) 0.2848(2) 0.550655(18) 0.0290 1.0000 Uani . . . .
C10 C 0.0982(2) 0.2293(2) 0.54476(2) 0.0346 1.0000 Uani . . . .
C11 C 0.5299(2) 0.5393(2) 0.525354(18) 0.0279 1.0000 Uani . . . .
C12 C 0.5694(3) 0.4434(3) 0.52975(2) 0.0382 1.0000 Uani . . . .
C13 C 0.5748(2) 0.5710(3) 0.514147(19) 0.0361 1.0000 Uani . . . .
C14 C 0.2520(2) 0.3385(2) 0.521402(18) 0.0302 1.0000 Uani . . . .
C15 C 0.2709(3) 0.2260(2) 0.52507(2) 0.0390 1.0000 Uani . . . .
C16 C 0.2538(3) 0.3417(3) 0.509542(19) 0.0386 1.0000 Uani . . . .
C17 C 0.3333 0.6667 0.50772(5) 0.0405(12) 0.954(2) Uiso S . 1 1
H11 H 0.5114 0.7558 0.5829 0.0543 1.0000 Uiso R . . .
H13 H 0.5579 0.8237 0.5718 0.0540 1.0000 Uiso R . . .
H12 H 0.5386 0.6844 0.5738 0.0546 1.0000 Uiso R . . .
H43 H 0.6357 0.5872 0.5571 0.0495 1.0000 Uiso R . . .
H42 H 0.5509 0.6466 0.5542 0.0506 1.0000 Uiso R . . .
H41 H 0.5973 0.5874 0.5459 0.0500 1.0000 Uiso R . . .
H51 H 0.5233 0.3970 0.5662 0.0413 1.0000 Uiso R . . .
H73 H 0.2823 0.0819 0.5730 0.0687 1.0000 Uiso R . . .
H72 H 0.3202 0.1993 0.5803 0.0683 1.0000 Uiso R . . .
H71 H 0.4274 0.1841 0.5747 0.0686 1.0000 Uiso R . . .
H81 H 0.1544 0.1338 0.5607 0.0396 1.0000 Uiso R . . .
H102 H 0.0256 0.2042 0.5495 0.0514 1.0000 Uiso R . . .
H101 H 0.0999 0.2901 0.5398 0.0507 1.0000 Uiso R . . .
H103 H 0.0823 0.1519 0.5411 0.0518 1.0000 Uiso R . . .
H111 H 0.5782 0.6202 0.5293 0.0333 1.0000 Uiso R . . .
H122 H 0.5264 0.4055 0.5362 0.0560 1.0000 Uiso R . . .
H121 H 0.6610 0.4856 0.5310 0.0565 1.0000 Uiso R . . .
H123 H 0.5470 0.3745 0.5249 0.0560 1.0000 Uiso R . . .
H132 H 0.5455 0.6255 0.5112 0.0535 1.0000 Uiso R . . .
H131 H 0.6681 0.6147 0.5139 0.0535 1.0000 Uiso R . . .
H133 H 0.5396 0.4915 0.5101 0.0526 1.0000 Uiso R . . .
H141 H 0.1663 0.3190 0.5236 0.0351 1.0000 Uiso R . . .
H152 H 0.2846 0.2298 0.5324 0.0588 1.0000 Uiso R . . .
H151 H 0.3462 0.2313 0.5216 0.0588 1.0000 Uiso R . . .
H153 H 0.1941 0.1439 0.5234 0.0587 1.0000 Uiso R . . .
H162 H 0.2468 0.4147 0.5068 0.0574 1.0000 Uiso R . . .
H161 H 0.3339 0.3487 0.5070 0.0584 1.0000 Uiso R . . .
H163 H 0.1791 0.2613 0.5070 0.0572 1.0000 Uiso R . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627
2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 7_665 Zr1 P1 13_565 78.593(19) yes
P1 7_665 Zr1 N1 13_565 99.99(5) yes
P1 13_565 Zr1 N1 13_565 34.65(5) yes
P1 7_665 Zr1 N1 7_665 34.65(5) yes
P1 13_565 Zr1 N1 7_665 109.34(5) yes
N1 13_565 Zr1 N1 7_665 117.63(3) yes
P1 7_665 Zr1 Co1 . 46.997(12) yes
P1 13_565 Zr1 Co1 . 46.997(12) yes
N1 13_565 Zr1 Co1 . 81.06(5) yes
N1 7_665 Zr1 Co1 . 81.06(5) yes
P1 7_665 Zr1 P1 . 78.593(19) yes
P1 13_565 Zr1 P1 . 78.593(19) yes
N1 13_565 Zr1 P1 . 109.34(5) yes
N1 7_665 Zr1 P1 . 99.99(5) yes
Co1 . Zr1 P1 . 46.997(12) yes
P1 7_665 Zr1 O1 . 133.003(12) yes
P1 13_565 Zr1 O1 . 133.003(12) yes
N1 13_565 Zr1 O1 . 98.94(5) yes
N1 7_665 Zr1 O1 . 98.94(5) yes
Co1 . Zr1 O1 . 179.994 yes
P1 7_665 Zr1 N1 . 109.34(5) yes
P1 13_565 Zr1 N1 . 99.99(5) yes
N1 13_565 Zr1 N1 . 117.63(3) yes
N1 7_665 Zr1 N1 . 117.63(3) yes
Co1 . Zr1 N1 . 81.06(5) yes
P1 . Zr1 O1 . 133.003(12) yes
P1 . Zr1 N1 . 34.65(5) yes
O1 . Zr1 N1 . 98.94(5) yes
P1 13_565 Co1 P1 7_665 109.416(19) yes
P1 13_565 Co1 Zr1 . 70.473(19) yes
P1 7_665 Co1 Zr1 . 70.473(19) yes
P1 13_565 Co1 P1 . 109.416(19) yes
P1 7_665 Co1 P1 . 109.416(19) yes
Zr1 . Co1 P1 . 70.473(19) yes
P1 13_565 Co1 C17 . 109.527(19) yes
P1 7_665 Co1 C17 . 109.527(19) yes
Zr1 . Co1 C17 . 179.994 yes
P1 . Co1 C17 . 109.527(19) yes
P1 13_565 Co1 P1 7_665 109.416(19) yes
P1 13_565 Co1 Zr1 . 70.473(19) yes
P1 7_665 Co1 Zr1 . 70.473(19) yes
P1 13_565 Co1 I1 . 109.527(19) yes
P1 7_665 Co1 I1 . 109.527(19) yes
Zr1 . Co1 I1 . 179.995 yes
P1 13_565 Co1 P1 . 109.416(19) yes
P1 7_665 Co1 P1 . 109.416(19) yes
Zr1 . Co1 P1 . 70.473(19) yes
I1 . Co1 P1 . 109.527(19) yes
Zr1 . P1 Co1 . 62.530(19) yes
Zr1 . P1 N1 . 45.82(6) yes
Co1 . P1 N1 . 107.42(6) yes
Zr1 . P1 C11 . 113.61(8) yes
Co1 . P1 C11 . 109.85(7) yes
N1 . P1 C11 . 107.36(10) yes
Zr1 . P1 C14 . 137.06(8) yes
Co1 . P1 C14 . 115.78(8) yes
N1 . P1 C14 . 109.15(10) yes
C11 . P1 C14 . 107.00(11) yes
C1 13_565 Si1 C1 7_665 110.14(8) yes
C1 13_565 Si1 O1 . 108.79(8) yes
C1 7_665 Si1 O1 . 108.79(8) yes
C1 13_565 Si1 C1 . 110.14(8) yes
C1 7_665 Si1 C1 . 110.14(8) yes
O1 . Si1 C1 . 108.79(8) yes
Si1 . O1 Zr1 . 179.994 yes
P1 . N1 Zr1 . 99.53(8) yes
P1 . N1 C2 . 133.19(14) yes
Zr1 . N1 C2 . 126.18(13) yes
Si1 . C1 H11 . 112.4 no
Si1 . C1 H13 . 109.5 no
H11 . C1 H13 . 109.3 no
Si1 . C1 H12 . 109.9 no
H11 . C1 H12 . 107.7 no
H13 . C1 H12 . 107.9 no
N1 . C2 C3 . 119.41(19) yes
N1 . C2 C9 . 121.6(2) yes
C3 . C2 C9 . 118.6(2) yes
C2 . C3 C4 . 121.9(2) yes
C2 . C3 C5 . 119.8(2) yes
C4 . C3 C5 . 118.3(2) yes
C3 . C4 H43 . 110.7 no
C3 . C4 H42 . 111.7 no
H43 . C4 H42 . 108.3 no
C3 . C4 H41 . 111.4 no
H43 . C4 H41 . 106.5 no
H42 . C4 H41 . 108.0 no
C3 . C5 C6 . 122.6(2) yes
C3 . C5 H51 . 118.9 no
C6 . C5 H51 . 118.4 no
C5 . C6 C7 . 121.0(2) yes
C5 . C6 C8 . 117.0(2) yes
C7 . C6 C8 . 122.0(2) yes
C6 . C7 H73 . 111.5 no
C6 . C7 H72 . 111.0 no
H73 . C7 H72 . 107.9 no
C6 . C7 H71 . 109.8 no
H73 . C7 H71 . 108.7 no
H72 . C7 H71 . 107.9 no
C6 . C8 C9 . 123.1(2) yes
C6 . C8 H81 . 118.6 no
C9 . C8 H81 . 118.3 no
C2 . C9 C8 . 118.9(2) yes
C2 . C9 C10 . 123.7(2) yes
C8 . C9 C10 . 117.5(2) yes
C9 . C10 H102 . 110.4 no
C9 . C10 H101 . 111.6 no
H102 . C10 H101 . 109.5 no
C9 . C10 H103 . 110.2 no
H102 . C10 H103 . 107.3 no
H101 . C10 H103 . 107.8 no
P1 . C11 C12 . 117.33(17) yes
P1 . C11 C13 . 113.73(17) yes
C12 . C11 C13 . 109.62(19) yes
P1 . C11 H111 . 101.5 no
C12 . C11 H111 . 106.9 no
C13 . C11 H111 . 106.7 no
C11 . C12 H122 . 112.3 no
C11 . C12 H121 . 111.1 no
H122 . C12 H121 . 107.6 no
C11 . C12 H123 . 109.5 no
H122 . C12 H123 . 108.1 no
H121 . C12 H123 . 108.2 no
C11 . C13 H132 . 110.5 no
C11 . C13 H131 . 109.1 no
H132 . C13 H131 . 109.5 no
C11 . C13 H133 . 110.0 no
H132 . C13 H133 . 108.4 no
H131 . C13 H133 . 109.3 no
P1 . C14 C15 . 116.44(17) yes
P1 . C14 C16 . 113.57(16) yes
C15 . C14 C16 . 108.89(19) yes
P1 . C14 H141 . 102.7 no
C15 . C14 H141 . 107.2 no
C16 . C14 H141 . 107.4 no
C14 . C15 H152 . 111.1 no
C14 . C15 H151 . 109.2 no
H152 . C15 H151 . 109.0 no
C14 . C15 H153 . 109.5 no
H152 . C15 H153 . 108.6 no
H151 . C15 H153 . 109.5 no
C14 . C16 H162 . 112.2 no
C14 . C16 H161 . 109.8 no
H162 . C16 H161 . 108.5 no
C14 . C16 H163 . 108.4 no
H162 . C16 H163 . 107.8 no
H161 . C16 H163 . 110.1 no
Co1 . C17 O2 . 179.989 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 P1 7_665 2.9335(6) yes
Zr1 P1 13_565 2.9335(6) yes
Zr1 N1 13_565 2.1331(17) yes
Zr1 N1 7_665 2.1331(17) yes
Zr1 Co1 . 2.7616(6) yes
Zr1 P1 . 2.9335(6) yes
Zr1 O1 . 1.955(3) yes
Zr1 N1 . 2.1331(17) yes
Co1 P1 13_565 2.2762(6) yes
Co1 P1 7_665 2.2762(6) yes
Co1 P1 . 2.2762(6) yes
Co1 C17 . 1.792(7) yes
Co1 P1 13_565 2.2762(6) yes
Co1 P1 7_665 2.2762(6) yes
Co1 I1 . 2.451(14) yes
Co1 P1 . 2.2762(6) yes
P1 N1 . 1.6913(19) yes
P1 C11 . 1.860(2) yes
P1 C14 . 1.866(2) yes
Si1 C1 13_565 1.861(2) yes
Si1 C1 7_665 1.861(2) yes
Si1 O1 . 1.645(3) yes
Si1 C1 . 1.861(2) yes
O2 C17 . 1.061(8) yes
N1 C2 . 1.444(3) yes
C1 H11 . 0.983 no
C1 H13 . 0.978 no
C1 H12 . 0.968 no
C2 C3 . 1.408(3) yes
C2 C9 . 1.407(3) yes
C3 C4 . 1.502(3) yes
C3 C5 . 1.390(3) yes
C4 H43 . 0.951 no
C4 H42 . 0.946 no
C4 H41 . 0.947 no
C5 C6 . 1.383(3) yes
C5 H51 . 0.929 no
C6 C7 . 1.513(3) yes
C6 C8 . 1.379(4) yes
C7 H73 . 0.954 no
C7 H72 . 0.964 no
C7 H71 . 0.953 no
C8 C9 . 1.402(3) yes
C8 H81 . 0.940 no
C9 C10 . 1.508(3) yes
C10 H102 . 0.975 no
C10 H101 . 0.959 no
C10 H103 . 0.967 no
C11 C12 . 1.541(3) yes
C11 C13 . 1.526(3) yes
C11 H111 . 0.978 no
C12 H122 . 0.962 no
C12 H121 . 0.957 no
C12 H123 . 0.956 no
C13 H132 . 0.957 no
C13 H131 . 0.961 no
C13 H133 . 0.971 no
C14 C15 . 1.537(3) yes
C14 C16 . 1.535(3) yes
C14 H141 . 0.966 no
C15 H152 . 0.963 no
C15 H151 . 0.975 no
C15 H153 . 0.970 no
C16 H162 . 0.978 no
C16 H161 . 0.969 no
C16 H163 . 0.979 no
