#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/91/7109193.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_7109193
loop_
_publ_author_name
'J. W. Napoline'
'Mark W. Bezpalko'
'Bruce M. Foxmana'
'Christine M. Thomas'
_publ_section_title
;
 N-H activation of hydrazines by a heterobimetallic Zr-Co complex:
 promotion of one-electron chemistry at Zr
;
_journal_name_full               Chem.Commun.
_journal_page_first              4388
_journal_paper_doi               10.1039/c2cc35594a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C59 H93 Co1 N6 O0.50 P3 Zr1'
_chemical_formula_sum            'C59 H93 Co N6 O0.5 P3 Zr'
_chemical_formula_weight         1137.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2012-07-17
_audit_creation_method           CRYSTALS_ver_14.43
_cell_angle_alpha                94.279(4)
_cell_angle_beta                 98.424(4)
_cell_angle_gamma                114.230(5)
_cell_formula_units_Z            2
_cell_length_a                   12.4014(10)
_cell_length_b                   12.4582(10)
_cell_length_c                   21.3579(16)
_cell_measurement_reflns_used    5383
_cell_measurement_temperature    120
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2943.2(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.071
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40222
_diffrn_reflns_theta_full        25.393
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         0.975
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9512
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.0134737
_refine_ls_shift/su_mean         0.0005695
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.03P)² + 4.08P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0896
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0896
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7845
_reflns_number_total             10798
_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   0.0739
_oxford_refine_ls_scale          0.12610(3)
_oxford_reflns_number_all        10798
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c2cc35594a.txt
_cod_data_source_block           jwn_333
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C59 H93 Co1 N6 O0.50 P3 Zr1'
_cod_database_code               7109193
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S
EQUIV O(1,X'S) C(60,X'S) H(601,X'S) H(602,X'S)
EQUIV O(1,U'S) C(60,U'S)
RIDE N ( 4,X'S) H (4,X'S)
RIDE N ( 6,X'S) H (6,X'S) H (7,X'S)
RIDE C ( 1,X'S) H ( 11,X'S)
RIDE C ( 2,X'S) H ( 21,X'S) H ( 22,X'S) H ( 23,X'S)
RIDE C ( 3,X'S) H ( 31,X'S) H ( 32,X'S) H ( 33,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S) H ( 52,X'S) H ( 53,X'S)
RIDE C ( 6,X'S) H ( 61,X'S) H ( 62,X'S) H ( 63,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 11,X'S) H ( 111,X'S)
RIDE C ( 13,X'S) H ( 131,X'S) H ( 132,X'S) H ( 133,X'S)
RIDE C ( 14,X'S) H ( 141,X'S) H ( 142,X'S) H ( 143,X'S)
RIDE C ( 15,X'S) H ( 151,X'S) H ( 152,X'S) H ( 153,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 17,X'S) H ( 171,X'S) H ( 172,X'S) H ( 173,X'S)
RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S) H ( 183,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S) H ( 203,X'S)
RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S) H ( 213,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 28,X'S) H ( 281,X'S) H ( 282,X'S) H ( 283,X'S)
RIDE C ( 29,X'S) H ( 291,X'S) H ( 292,X'S) H ( 293,X'S)
RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S) H ( 303,X'S)
RIDE C ( 31,X'S) H ( 311,X'S)
RIDE C ( 32,X'S) H ( 321,X'S) H ( 322,X'S) H ( 323,X'S)
RIDE C ( 33,X'S) H ( 331,X'S) H ( 332,X'S) H ( 333,X'S)
RIDE C ( 34,X'S) H ( 341,X'S)
RIDE C ( 35,X'S) H ( 351,X'S) H ( 352,X'S) H ( 353,X'S)
RIDE C ( 36,X'S) H ( 361,X'S) H ( 362,X'S) H ( 363,X'S)
RIDE C ( 39,X'S) H ( 391,X'S)
RIDE C ( 41,X'S) H ( 411,X'S)
RIDE C ( 43,X'S) H ( 431,X'S) H ( 432,X'S) H ( 433,X'S)
RIDE C ( 44,X'S) H ( 441,X'S) H ( 442,X'S) H ( 443,X'S)
RIDE C ( 45,X'S) H ( 451,X'S) H ( 452,X'S) H ( 453,X'S)
RIDE C ( 47,X'S) H ( 471,X'S)
RIDE C ( 48,X'S) H ( 481,X'S)
RIDE C ( 49,X'S) H ( 491,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE C ( 51,X'S) H ( 511,X'S)
RIDE C ( 53,X'S) H ( 531,X'S)
RIDE C ( 54,X'S) H ( 541,X'S)
RIDE C ( 55,X'S) H ( 551,X'S)
RIDE C ( 56,X'S) H ( 561,X'S)
RIDE C ( 57,X'S) H ( 571,X'S)
REM TOO MANY H ATOMS ON C ( 58), - 4
RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S) H ( 583,X'S)
REM TOO MANY H ATOMS ON C ( 59), - 5
RIDE C ( 59,X'S) H ( 591,X'S) H ( 592,X'S) H ( 593,X'S)
CONT H ( 594,X'S) H(595,X'S)
END
;
_iucr_refine_instructions_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
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_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.74006(3) 0.21842(3) 0.744828(14) 0.0127 1.0000 Uani . . .
Co1 Co 0.54042(4) 0.13640(4) 0.80979(2) 0.0161 1.0000 Uani . . .
P1 P 0.59057(8) -0.01907(8) 0.77776(4) 0.0181 1.0000 Uani . . .
P2 P 0.71100(7) 0.28827(8) 0.87446(4) 0.0148 1.0000 Uani . . .
P3 P 0.49217(7) 0.20688(8) 0.71883(4) 0.0157 1.0000 Uani . . .
O1 O 0.0445(2) -0.0185(2) 0.5037(2) 0.1143 0.5000 Uani . . .
N1 N 0.6968(2) 0.0314(2) 0.73289(12) 0.0163 1.0000 Uani . . .
N2 N 0.8298(2) 0.3112(2) 0.83932(12) 0.0130 1.0000 Uani . . .
N3 N 0.6188(2) 0.2799(2) 0.69058(12) 0.0153 1.0000 Uani . . .
N4 N 0.4054(3) 0.0544(3) 0.85230(14) 0.0292 1.0000 Uani . . .
N5 N 0.8789(2) 0.3071(2) 0.69481(12) 0.0167 1.0000 Uani . . .
N6 N 0.9249(2) 0.2383(2) 0.73193(12) 0.0176 1.0000 Uani . . .
C1 C 0.6509(3) -0.0705(3) 0.84884(16) 0.0234 1.0000 Uani . . .
C2 C 0.6767(4) -0.1811(3) 0.83836(19) 0.0348 1.0000 Uani . . .
C3 C 0.5767(3) -0.0839(3) 0.90151(16) 0.0285 1.0000 Uani . . .
C4 C 0.4621(3) -0.1544(3) 0.72809(17) 0.0241 1.0000 Uani . . .
C5 C 0.4896(3) -0.2584(3) 0.7046(2) 0.0365 1.0000 Uani . . .
C6 C 0.3489(3) -0.2058(3) 0.75706(19) 0.0322 1.0000 Uani . . .
C7 C 0.7579(3) -0.0295(3) 0.70309(16) 0.0196 1.0000 Uani . . .
C8 C 0.7151(3) -0.0841(3) 0.63872(17) 0.0254 1.0000 Uani . . .
C9 C 0.7747(3) -0.1431(3) 0.61067(19) 0.0342 1.0000 Uani . . .
C10 C 0.8758(3) -0.1494(3) 0.6438(2) 0.0353 1.0000 Uani . . .
C11 C 0.9197(3) -0.0908(3) 0.7057(2) 0.0321 1.0000 Uani . . .
C12 C 0.8649(3) -0.0305(3) 0.73599(17) 0.0234 1.0000 Uani . . .
C13 C 0.6044(3) -0.0863(3) 0.59850(17) 0.0321 1.0000 Uani . . .
C14 C 0.9356(4) -0.2181(4) 0.6134(2) 0.0543 1.0000 Uani . . .
C15 C 0.9248(3) 0.0330(3) 0.80268(17) 0.0290 1.0000 Uani . . .
C16 C 0.7049(3) 0.4359(3) 0.88426(15) 0.0191 1.0000 Uani . . .
C17 C 0.5907(3) 0.4347(3) 0.90383(17) 0.0289 1.0000 Uani . . .
C18 C 0.8149(3) 0.5409(3) 0.92421(16) 0.0231 1.0000 Uani . . .
C19 C 0.7403(3) 0.2506(3) 0.95594(15) 0.0178 1.0000 Uani . . .
C20 C 0.6301(3) 0.2136(3) 0.98793(16) 0.0272 1.0000 Uani . . .
C21 C 0.8512(3) 0.3455(3) 1.00266(15) 0.0247 1.0000 Uani . . .
C22 C 0.9581(3) 0.3816(3) 0.85619(14) 0.0142 1.0000 Uani . . .
C23 C 1.0339(3) 0.3376(3) 0.89031(15) 0.0166 1.0000 Uani . . .
C24 C 1.1581(3) 0.3943(3) 0.89286(15) 0.0175 1.0000 Uani . . .
C25 C 1.2119(3) 0.4940(3) 0.86463(15) 0.0195 1.0000 Uani . . .
C26 C 1.1372(3) 0.5396(3) 0.83399(15) 0.0184 1.0000 Uani . . .
C27 C 1.0127(3) 0.4870(3) 0.82925(14) 0.0160 1.0000 Uani . . .
C28 C 0.9894(3) 0.2302(3) 0.92405(15) 0.0191 1.0000 Uani . . .
C29 C 1.3460(3) 0.5506(3) 0.86673(18) 0.0278 1.0000 Uani . . .
C30 C 0.9416(3) 0.5448(3) 0.79410(15) 0.0194 1.0000 Uani . . .
C31 C 0.4178(3) 0.3062(3) 0.73604(16) 0.0195 1.0000 Uani . . .
C32 C 0.3733(3) 0.3581(3) 0.68058(17) 0.0301 1.0000 Uani . . .
C33 C 0.3144(3) 0.2480(3) 0.77188(17) 0.0273 1.0000 Uani . . .
C34 C 0.3825(3) 0.0863(3) 0.65425(16) 0.0236 1.0000 Uani . . .
C35 C 0.3416(3) 0.1207(4) 0.58995(16) 0.0321 1.0000 Uani . . .
C36 C 0.2708(3) 0.0019(3) 0.67752(17) 0.0325 1.0000 Uani . . .
C37 C 0.6294(3) 0.3484(3) 0.63829(15) 0.0155 1.0000 Uani . . .
C38 C 0.6486(3) 0.4688(3) 0.64836(15) 0.0181 1.0000 Uani . . .
C39 C 0.6553(3) 0.5311(3) 0.59673(15) 0.0210 1.0000 Uani . . .
C40 C 0.6481(3) 0.4817(3) 0.53531(16) 0.0214 1.0000 Uani . . .
C41 C 0.6369(3) 0.3660(3) 0.52701(15) 0.0203 1.0000 Uani . . .
C42 C 0.6287(3) 0.2993(3) 0.57651(15) 0.0179 1.0000 Uani . . .
C43 C 0.6665(3) 0.5369(3) 0.71330(16) 0.0218 1.0000 Uani . . .
C44 C 0.6572(3) 0.5515(3) 0.47990(16) 0.0288 1.0000 Uani . . .
C45 C 0.6263(3) 0.1780(3) 0.56457(16) 0.0238 1.0000 Uani . . .
C46 C 0.3238(3) 0.0518(4) 0.8888(2) 0.0357 1.0000 Uani . . .
C47 C 0.2259(4) -0.0522(4) 0.8975(2) 0.0475 1.0000 Uani . . .
C48 C 0.1460(4) -0.0533(5) 0.9361(3) 0.0572 1.0000 Uani . . .
C49 C 0.1582(4) 0.0508(5) 0.9716(2) 0.0528 1.0000 Uani . . .
C50 C 0.2534(4) 0.1568(4) 0.9647(2) 0.0449 1.0000 Uani . . .
C51 C 0.3319(4) 0.1568(4) 0.92512(18) 0.0359 1.0000 Uani . . .
C52 C 0.9621(3) 0.3868(3) 0.66274(15) 0.0155 1.0000 Uani . . .
C53 C 0.9248(3) 0.4559(3) 0.62390(15) 0.0201 1.0000 Uani . . .
C54 C 1.0005(3) 0.5300(3) 0.58898(16) 0.0232 1.0000 Uani . . .
C55 C 1.1178(3) 0.5436(3) 0.59343(17) 0.0282 1.0000 Uani . . .
C56 C 1.1564(3) 0.4787(3) 0.63333(18) 0.0310 1.0000 Uani . . .
C57 C 1.0808(3) 0.4021(3) 0.66763(16) 0.0216 1.0000 Uani . . .
C58 C 0.0975(8) -0.1551(9) 0.4684(5) 0.0757 0.5000 Uani . 1 3
C59 C 0.0035(5) -0.1194(6) 0.4484(4) 0.1294 1.0000 Uani . . .
C60 C 0.0445(2) -0.0185(2) 0.5037(2) 0.1143 0.5000 Uani . 1 2
H4 H 0.3879 -0.0176 0.8420 0.0351 1.0000 Uiso R . .
H6 H 0.9295 0.1813 0.7062 0.0272 1.0000 Uiso R . .
H7 H 0.9867 0.2839 0.7631 0.0282 1.0000 Uiso R . .
H11 H 0.7289 -0.0042 0.8652 0.0275 1.0000 Uiso R . .
H21 H 0.7124 -0.1802 0.8011 0.0514 1.0000 Uiso R . .
H22 H 0.7313 -0.1809 0.8764 0.0514 1.0000 Uiso R . .
H23 H 0.6019 -0.2518 0.8332 0.0514 1.0000 Uiso R . .
H31 H 0.5618 -0.0140 0.9103 0.0423 1.0000 Uiso R . .
H32 H 0.6195 -0.0935 0.9402 0.0427 1.0000 Uiso R . .
H33 H 0.5009 -0.1533 0.8889 0.0429 1.0000 Uiso R . .
H41 H 0.4414 -0.1229 0.6904 0.0287 1.0000 Uiso R . .
H51 H 0.4304 -0.3046 0.6671 0.0548 1.0000 Uiso R . .
H52 H 0.5680 -0.2313 0.6946 0.0549 1.0000 Uiso R . .
H53 H 0.4845 -0.3076 0.7376 0.0546 1.0000 Uiso R . .
H61 H 0.2869 -0.2724 0.7276 0.0481 1.0000 Uiso R . .
H62 H 0.3199 -0.1454 0.7652 0.0476 1.0000 Uiso R . .
H63 H 0.3670 -0.2334 0.7966 0.0479 1.0000 Uiso R . .
H91 H 0.7448 -0.1795 0.5687 0.0396 1.0000 Uiso R . .
H111 H 0.9886 -0.0925 0.7291 0.0394 1.0000 Uiso R . .
H131 H 0.5431 -0.1664 0.5878 0.0481 1.0000 Uiso R . .
H132 H 0.6226 -0.0550 0.5600 0.0478 1.0000 Uiso R . .
H133 H 0.5732 -0.0389 0.6215 0.0473 1.0000 Uiso R . .
H141 H 0.9215 -0.2894 0.6318 0.0813 1.0000 Uiso R . .
H142 H 0.9003 -0.2409 0.5687 0.0812 1.0000 Uiso R . .
H143 H 1.0201 -0.1706 0.6174 0.0811 1.0000 Uiso R . .
H151 H 0.9101 -0.0235 0.8323 0.0433 1.0000 Uiso R . .
H152 H 1.0099 0.0748 0.8056 0.0427 1.0000 Uiso R . .
H153 H 0.8925 0.0881 0.8148 0.0423 1.0000 Uiso R . .
H161 H 0.7003 0.4519 0.8397 0.0230 1.0000 Uiso R . .
H171 H 0.5208 0.3688 0.8780 0.0440 1.0000 Uiso R . .
H172 H 0.5926 0.4261 0.9484 0.0434 1.0000 Uiso R . .
H173 H 0.5857 0.5082 0.8963 0.0444 1.0000 Uiso R . .
H181 H 0.8117 0.5396 0.9690 0.0348 1.0000 Uiso R . .
H182 H 0.8139 0.6142 0.9125 0.0347 1.0000 Uiso R . .
H183 H 0.8879 0.5365 0.9166 0.0349 1.0000 Uiso R . .
H191 H 0.7571 0.1808 0.9489 0.0216 1.0000 Uiso R . .
H201 H 0.6181 0.2833 1.0006 0.0406 1.0000 Uiso R . .
H202 H 0.6449 0.1796 1.0257 0.0407 1.0000 Uiso R . .
H203 H 0.5600 0.1556 0.9587 0.0410 1.0000 Uiso R . .
H211 H 0.8292 0.4049 1.0222 0.0366 1.0000 Uiso R . .
H212 H 0.8766 0.3080 1.0364 0.0368 1.0000 Uiso R . .
H213 H 0.9188 0.3843 0.9814 0.0364 1.0000 Uiso R . .
H241 H 1.2061 0.3615 0.9151 0.0209 1.0000 Uiso R . .
H261 H 1.1711 0.6078 0.8160 0.0219 1.0000 Uiso R . .
H281 H 0.9053 0.1832 0.9085 0.0291 1.0000 Uiso R . .
H282 H 1.0046 0.2554 0.9696 0.0289 1.0000 Uiso R . .
H283 H 1.0326 0.1833 0.9161 0.0287 1.0000 Uiso R . .
H291 H 1.3645 0.5467 0.8250 0.0424 1.0000 Uiso R . .
H292 H 1.3817 0.5083 0.8918 0.0420 1.0000 Uiso R . .
H293 H 1.3817 0.6319 0.8868 0.0418 1.0000 Uiso R . .
H301 H 0.8602 0.4891 0.7783 0.0294 1.0000 Uiso R . .
H302 H 0.9402 0.6084 0.8211 0.0296 1.0000 Uiso R . .
H303 H 0.9757 0.5747 0.7588 0.0297 1.0000 Uiso R . .
H311 H 0.4800 0.3731 0.7664 0.0227 1.0000 Uiso R . .
H321 H 0.4294 0.3827 0.6515 0.0446 1.0000 Uiso R . .
H322 H 0.3630 0.4266 0.6968 0.0446 1.0000 Uiso R . .
H323 H 0.2974 0.3005 0.6572 0.0446 1.0000 Uiso R . .
H331 H 0.3399 0.2122 0.8060 0.0408 1.0000 Uiso R . .
H332 H 0.2936 0.3078 0.7907 0.0408 1.0000 Uiso R . .
H333 H 0.2435 0.1884 0.7438 0.0400 1.0000 Uiso R . .
H341 H 0.4263 0.0393 0.6449 0.0281 1.0000 Uiso R . .
H351 H 0.3132 0.0517 0.5575 0.0477 1.0000 Uiso R . .
H352 H 0.4086 0.1843 0.5782 0.0475 1.0000 Uiso R . .
H353 H 0.2771 0.1448 0.5921 0.0481 1.0000 Uiso R . .
H361 H 0.2393 -0.0768 0.6523 0.0488 1.0000 Uiso R . .
H362 H 0.2088 0.0299 0.6721 0.0484 1.0000 Uiso R . .
H363 H 0.2903 -0.0046 0.7218 0.0486 1.0000 Uiso R . .
H391 H 0.6661 0.6092 0.6028 0.0258 1.0000 Uiso R . .
H411 H 0.6367 0.3311 0.4870 0.0248 1.0000 Uiso R . .
H431 H 0.6708 0.4898 0.7465 0.0331 1.0000 Uiso R . .
H432 H 0.7390 0.6064 0.7214 0.0333 1.0000 Uiso R . .
H433 H 0.6017 0.5575 0.7156 0.0329 1.0000 Uiso R . .
H441 H 0.7401 0.5962 0.4776 0.0432 1.0000 Uiso R . .
H442 H 0.6158 0.4995 0.4405 0.0432 1.0000 Uiso R . .
H443 H 0.6219 0.6057 0.4866 0.0435 1.0000 Uiso R . .
H451 H 0.6931 0.1733 0.5907 0.0348 1.0000 Uiso R . .
H452 H 0.6307 0.1589 0.5211 0.0354 1.0000 Uiso R . .
H453 H 0.5541 0.1180 0.5730 0.0353 1.0000 Uiso R . .
H471 H 0.2131 -0.1258 0.8741 0.0571 1.0000 Uiso R . .
H481 H 0.0790 -0.1245 0.9380 0.0686 1.0000 Uiso R . .
H491 H 0.1044 0.0497 0.9990 0.0628 1.0000 Uiso R . .
H501 H 0.2638 0.2303 0.9881 0.0544 1.0000 Uiso R . .
H511 H 0.3955 0.2299 0.9217 0.0436 1.0000 Uiso R . .
H531 H 0.8469 0.4498 0.6210 0.0243 1.0000 Uiso R . .
H541 H 0.9722 0.5718 0.5616 0.0282 1.0000 Uiso R . .
H551 H 1.1702 0.5957 0.5708 0.0341 1.0000 Uiso R . .
H561 H 1.2359 0.4878 0.6375 0.0369 1.0000 Uiso R . .
H571 H 1.1091 0.3581 0.6947 0.0255 1.0000 Uiso R . .
H581 H 0.1732 -0.0895 0.4707 0.0807 0.5000 Uiso R 1 3
H582 H 0.0909 -0.1777 0.5097 0.0807 0.5000 Uiso R 1 3
H583 H 0.0914 -0.2202 0.4396 0.0807 0.5000 Uiso R 1 3
H591 H 0.0615 -0.1510 0.4496 0.1452 0.5000 Uiso R 1 1
H592 H 0.0076 -0.0922 0.4080 0.1452 0.5000 Uiso R 1 1
H593 H -0.0041 -0.0891 0.4093 0.1452 0.5000 Uiso R 1 2
H594 H -0.0722 -0.1805 0.4514 0.1452 0.5000 Uiso R 1 2
H595 H -0.0747 -0.1804 0.4470 0.1452 0.5000 Uiso R 1 2
H601 H 0.0515(2) -0.0475(2) 0.5433(2) 0.1517 0.5000 Uiso . . .
H602 H 0.1196(2) 0.0439(2) 0.5011(2) 0.1517 0.5000 Uiso . . .
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'
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'
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'
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
Co1 . Zr1 P1 . 47.32(2) yes
Co1 . Zr1 P2 . 47.118(19) yes
P1 . Zr1 P2 . 79.40(3) yes
Co1 . Zr1 P3 . 46.021(19) yes
P1 . Zr1 P3 . 77.38(3) yes
P2 . Zr1 P3 . 78.19(2) yes
Co1 . Zr1 N1 . 80.68(7) yes
P1 . Zr1 N1 . 33.62(7) yes
P2 . Zr1 N1 . 108.25(7) yes
P3 . Zr1 N1 . 99.91(7) yes
Co1 . Zr1 N2 . 80.22(7) yes
P1 . Zr1 N2 . 99.15(7) yes
P2 . Zr1 N2 . 33.97(7) yes
P3 . Zr1 N2 . 109.33(7) yes
N1 . Zr1 N2 . 114.54(10) yes
Co1 . Zr1 N3 . 78.98(7) yes
P1 . Zr1 N3 . 107.86(7) yes
P2 . Zr1 N3 . 97.88(7) yes
P3 . Zr1 N3 . 33.81(7) yes
N1 . Zr1 N3 . 119.17(10) yes
Co1 . Zr1 N5 . 168.92(7) yes
P1 . Zr1 N5 . 143.09(7) yes
P2 . Zr1 N5 . 129.51(7) yes
P3 . Zr1 N5 . 125.53(7) yes
N1 . Zr1 N5 . 109.50(10) yes
Co1 . Zr1 N6 . 151.52(7) yes
P1 . Zr1 N6 . 112.59(7) yes
P2 . Zr1 N6 . 117.92(7) yes
P3 . Zr1 N6 . 161.72(7) yes
N1 . Zr1 N6 . 83.73(10) yes
N2 . Zr1 N3 . 117.34(10) yes
N2 . Zr1 N5 . 98.79(10) yes
N3 . Zr1 N5 . 91.87(10) yes
N2 . Zr1 N6 . 84.85(9) yes
N3 . Zr1 N6 . 129.50(9) yes
N5 . Zr1 N6 . 38.06(9) yes
Zr1 . Co1 P1 . 68.77(3) yes
Zr1 . Co1 P2 . 68.38(2) yes
P1 . Co1 P2 . 108.23(3) yes
Zr1 . Co1 P3 . 69.60(3) yes
P1 . Co1 P3 . 106.87(4) yes
P2 . Co1 P3 . 108.32(3) yes
Zr1 . Co1 N4 . 170.31(9) yes
P1 . Co1 N4 . 101.56(9) yes
P2 . Co1 N4 . 115.92(9) yes
P3 . Co1 N4 . 115.17(9) yes
Zr1 . P1 Co1 . 63.91(2) yes
Zr1 . P1 N1 . 45.09(9) yes
Co1 . P1 N1 . 108.56(10) yes
Zr1 . P1 C1 . 119.08(11) yes
Co1 . P1 C1 . 110.69(11) yes
N1 . P1 C1 . 109.03(14) yes
Zr1 . P1 C4 . 131.42(12) yes
Co1 . P1 C4 . 114.88(11) yes
N1 . P1 C4 . 106.71(14) yes
C1 . P1 C4 . 106.79(16) yes
Zr1 . P2 Co1 . 64.50(2) yes
Zr1 . P2 N2 . 45.38(9) yes
Co1 . P2 N2 . 108.45(9) yes
Zr1 . P2 C16 . 112.95(11) yes
Co1 . P2 C16 . 114.44(10) yes
N2 . P2 C16 . 104.78(14) yes
Zr1 . P2 C19 . 136.81(11) yes
Co1 . P2 C19 . 111.67(11) yes
N2 . P2 C19 . 109.87(13) yes
C16 . P2 C19 . 107.37(15) yes
Zr1 . P3 Co1 . 64.37(2) yes
Zr1 . P3 N3 . 45.99(9) yes
Co1 . P3 N3 . 108.93(9) yes
Zr1 . P3 C31 . 137.48(11) yes
Co1 . P3 C31 . 110.32(11) yes
N3 . P3 C31 . 111.11(14) yes
Zr1 . P3 C34 . 115.31(12) yes
Co1 . P3 C34 . 112.87(11) yes
N3 . P3 C34 . 107.99(14) yes
C31 . P3 C34 . 105.59(16) yes
O1 2_556 O1 C59 . 103.6(5) yes
C60 2_556 O1 C59 . 103.6(5) yes
O1 2_556 O1 H601 . 111.4(3) no
C60 2_556 O1 H601 . 111.4(3) no
C59 . O1 H601 . 110.0(3) no
O1 2_556 O1 H602 . 111.02(12) no
C60 2_556 O1 H602 . 111.02(12) no
C59 . O1 H602 . 111.3(3) no
H601 . O1 H602 . 109.467(6) no
P1 . N1 Zr1 . 101.28(12) yes
P1 . N1 C7 . 129.6(2) yes
Zr1 . N1 C7 . 128.4(2) yes
P2 . N2 Zr1 . 100.65(12) yes
P2 . N2 C22 . 136.2(2) yes
Zr1 . N2 C22 . 122.69(19) yes
P3 . N3 Zr1 . 100.20(12) yes
P3 . N3 C37 . 126.2(2) yes
Zr1 . N3 C37 . 133.05(19) yes
Co1 . N4 C46 . 153.1(3) yes
Co1 . N4 H4 . 103.9 no
C46 . N4 H4 . 102.9 no
Zr1 . N5 N6 . 76.48(15) yes
Zr1 . N5 C52 . 166.8(2) yes
N6 . N5 C52 . 114.6(2) yes
N5 . N6 Zr1 . 65.47(14) yes
N5 . N6 H6 . 110.0 no
Zr1 . N6 H6 . 118.2 no
N5 . N6 H7 . 112.1 no
Zr1 . N6 H7 . 116.9 no
H6 . N6 H7 . 120.3 no
P1 . C1 C2 . 118.8(3) yes
P1 . C1 C3 . 112.5(2) yes
C2 . C1 C3 . 109.3(3) yes
P1 . C1 H11 . 102.7 no
C2 . C1 H11 . 105.6 no
C3 . C1 H11 . 107.0 no
C1 . C2 H21 . 110.6 no
C1 . C2 H22 . 108.6 no
H21 . C2 H22 . 110.1 no
C1 . C2 H23 . 108.8 no
H21 . C2 H23 . 110.2 no
H22 . C2 H23 . 108.4 no
C1 . C3 H31 . 111.1 no
C1 . C3 H32 . 109.8 no
H31 . C3 H32 . 108.1 no
C1 . C3 H33 . 110.0 no
H31 . C3 H33 . 109.3 no
H32 . C3 H33 . 108.4 no
P1 . C4 C5 . 117.4(2) yes
P1 . C4 C6 . 115.2(2) yes
C5 . C4 C6 . 107.7(3) yes
P1 . C4 H41 . 102.2 no
C5 . C4 H41 . 106.5 no
C6 . C4 H41 . 106.9 no
C4 . C5 H51 . 108.7 no
C4 . C5 H52 . 111.9 no
H51 . C5 H52 . 109.3 no
C4 . C5 H53 . 108.9 no
H51 . C5 H53 . 109.0 no
H52 . C5 H53 . 108.9 no
C4 . C6 H61 . 109.3 no
C4 . C6 H62 . 110.1 no
H61 . C6 H62 . 109.3 no
C4 . C6 H63 . 109.7 no
H61 . C6 H63 . 108.7 no
H62 . C6 H63 . 109.8 no
N1 . C7 C8 . 120.3(3) yes
N1 . C7 C12 . 121.5(3) yes
C8 . C7 C12 . 118.1(3) yes
C7 . C8 C9 . 119.6(3) yes
C7 . C8 C13 . 123.0(3) yes
C9 . C8 C13 . 117.3(3) yes
C8 . C9 C10 . 122.3(4) yes
C8 . C9 H91 . 118.7 no
C10 . C9 H91 . 119.1 no
C9 . C10 C11 . 117.3(4) yes
C9 . C10 C14 . 121.4(4) yes
C11 . C10 C14 . 121.3(4) yes
C10 . C11 C12 . 123.0(4) yes
C10 . C11 H111 . 119.2 no
C12 . C11 H111 . 117.7 no
C7 . C12 C11 . 119.5(3) yes
C7 . C12 C15 . 123.1(3) yes
C11 . C12 C15 . 117.4(3) yes
C8 . C13 H131 . 110.0 no
C8 . C13 H132 . 110.2 no
H131 . C13 H132 . 108.9 no
C8 . C13 H133 . 110.6 no
H131 . C13 H133 . 108.4 no
H132 . C13 H133 . 108.6 no
C10 . C14 H141 . 110.5 no
C10 . C14 H142 . 108.5 no
H141 . C14 H142 . 107.8 no
C10 . C14 H143 . 111.5 no
H141 . C14 H143 . 110.4 no
H142 . C14 H143 . 108.1 no
C12 . C15 H151 . 109.8 no
C12 . C15 H152 . 110.4 no
H151 . C15 H152 . 108.6 no
C12 . C15 H153 . 110.3 no
H151 . C15 H153 . 108.0 no
H152 . C15 H153 . 109.7 no
P2 . C16 C17 . 115.4(2) yes
P2 . C16 C18 . 117.6(2) yes
C17 . C16 C18 . 109.3(3) yes
P2 . C16 H161 . 100.6 no
C17 . C16 H161 . 105.6 no
C18 . C16 H161 . 106.7 no
C16 . C17 H171 . 109.3 no
C16 . C17 H172 . 110.0 no
H171 . C17 H172 . 109.5 no
C16 . C17 H173 . 109.0 no
H171 . C17 H173 . 108.8 no
H172 . C17 H173 . 110.1 no
C16 . C18 H181 . 109.6 no
C16 . C18 H182 . 108.8 no
H181 . C18 H182 . 109.0 no
C16 . C18 H183 . 110.2 no
H181 . C18 H183 . 109.4 no
H182 . C18 H183 . 109.8 no
P2 . C19 C20 . 112.9(2) yes
P2 . C19 C21 . 115.8(2) yes
C20 . C19 C21 . 109.4(3) yes
P2 . C19 H191 . 104.5 no
C20 . C19 H191 . 107.2 no
C21 . C19 H191 . 106.3 no
C19 . C20 H201 . 108.9 no
C19 . C20 H202 . 109.2 no
H201 . C20 H202 . 108.8 no
C19 . C20 H203 . 110.0 no
H201 . C20 H203 . 110.5 no
H202 . C20 H203 . 109.5 no
C19 . C21 H211 . 109.3 no
C19 . C21 H212 . 109.2 no
H211 . C21 H212 . 108.1 no
C19 . C21 H213 . 112.1 no
H211 . C21 H213 . 109.7 no
H212 . C21 H213 . 108.4 no
N2 . C22 C23 . 120.9(3) yes
N2 . C22 C27 . 120.0(3) yes
C23 . C22 C27 . 118.1(3) yes
C22 . C23 C24 . 119.4(3) yes
C22 . C23 C28 . 124.1(3) yes
C24 . C23 C28 . 116.5(3) yes
C23 . C24 C25 . 123.0(3) yes
C23 . C24 H241 . 117.3 no
C25 . C24 H241 . 119.7 no
C24 . C25 C26 . 117.1(3) yes
C24 . C25 C29 . 121.5(3) yes
C26 . C25 C29 . 121.4(3) yes
C25 . C26 C27 . 122.8(3) yes
C25 . C26 H261 . 118.8 no
C27 . C26 H261 . 118.4 no
C22 . C27 C26 . 119.5(3) yes
C22 . C27 C30 . 122.9(3) yes
C26 . C27 C30 . 117.6(3) yes
C23 . C28 H281 . 110.2 no
C23 . C28 H282 . 109.7 no
H281 . C28 H282 . 110.0 no
C23 . C28 H283 . 108.9 no
H281 . C28 H283 . 109.3 no
H282 . C28 H283 . 108.6 no
C25 . C29 H291 . 111.9 no
C25 . C29 H292 . 108.5 no
H291 . C29 H292 . 108.0 no
C25 . C29 H293 . 111.0 no
H291 . C29 H293 . 109.5 no
H292 . C29 H293 . 107.9 no
C27 . C30 H301 . 111.1 no
C27 . C30 H302 . 111.7 no
H301 . C30 H302 . 107.3 no
C27 . C30 H303 . 109.7 no
H301 . C30 H303 . 107.9 no
H302 . C30 H303 . 108.9 no
P3 . C31 C32 . 118.5(2) yes
P3 . C31 C33 . 111.8(2) yes
C32 . C31 C33 . 108.7(3) yes
P3 . C31 H311 . 104.2 no
C32 . C31 H311 . 107.1 no
C33 . C31 H311 . 105.7 no
C31 . C32 H321 . 112.1 no
C31 . C32 H322 . 110.0 no
H321 . C32 H322 . 107.9 no
C31 . C32 H323 . 109.7 no
H321 . C32 H323 . 108.8 no
H322 . C32 H323 . 108.2 no
C31 . C33 H331 . 109.8 no
C31 . C33 H332 . 109.7 no
H331 . C33 H332 . 107.8 no
C31 . C33 H333 . 111.8 no
H331 . C33 H333 . 109.3 no
H332 . C33 H333 . 108.3 no
P3 . C34 C35 . 118.6(3) yes
P3 . C34 C36 . 112.7(2) yes
C35 . C34 C36 . 109.0(3) yes
P3 . C34 H341 . 103.1 no
C35 . C34 H341 . 106.6 no
C36 . C34 H341 . 105.8 no
C34 . C35 H351 . 107.7 no
C34 . C35 H352 . 110.4 no
H351 . C35 H352 . 108.5 no
C34 . C35 H353 . 111.4 no
H351 . C35 H353 . 109.1 no
H352 . C35 H353 . 109.6 no
C34 . C36 H361 . 109.2 no
C34 . C36 H362 . 110.5 no
H361 . C36 H362 . 108.4 no
C34 . C36 H363 . 111.1 no
H361 . C36 H363 . 108.8 no
H362 . C36 H363 . 108.8 no
N3 . C37 C38 . 121.1(3) yes
N3 . C37 C42 . 120.8(3) yes
C38 . C37 C42 . 118.0(3) yes
C37 . C38 C39 . 119.5(3) yes
C37 . C38 C43 . 123.6(3) yes
C39 . C38 C43 . 116.8(3) yes
C38 . C39 C40 . 122.8(3) yes
C38 . C39 H391 . 120.0 no
C40 . C39 H391 . 117.3 no
C39 . C40 C41 . 116.9(3) yes
C39 . C40 C44 . 121.9(3) yes
C41 . C40 C44 . 121.1(3) yes
C40 . C41 C42 . 122.8(3) yes
C40 . C41 H411 . 119.7 no
C42 . C41 H411 . 117.4 no
C37 . C42 C41 . 119.7(3) yes
C37 . C42 C45 . 120.7(3) yes
C41 . C42 C45 . 119.4(3) yes
C38 . C43 H431 . 110.8 no
C38 . C43 H432 . 110.4 no
H431 . C43 H432 . 107.6 no
C38 . C43 H433 . 110.4 no
H431 . C43 H433 . 108.3 no
H432 . C43 H433 . 109.3 no
C40 . C44 H441 . 110.0 no
C40 . C44 H442 . 110.8 no
H441 . C44 H442 . 109.2 no
C40 . C44 H443 . 108.9 no
H441 . C44 H443 . 108.7 no
H442 . C44 H443 . 109.3 no
C42 . C45 H451 . 111.7 no
C42 . C45 H452 . 111.0 no
H451 . C45 H452 . 106.6 no
C42 . C45 H453 . 111.3 no
H451 . C45 H453 . 108.0 no
H452 . C45 H453 . 107.9 no
N4 . C46 C47 . 125.1(4) yes
N4 . C46 C51 . 122.3(4) yes
C47 . C46 C51 . 112.6(4) yes
C46 . C47 C48 . 124.3(5) yes
C46 . C47 H471 . 117.8 no
C48 . C47 H471 . 117.9 no
C47 . C48 C49 . 121.4(4) yes
C47 . C48 H481 . 120.9 no
C49 . C48 H481 . 117.7 no
C48 . C49 C50 . 116.9(4) yes
C48 . C49 H491 . 121.3 no
C50 . C49 H491 . 121.7 no
C49 . C50 C51 . 121.0(5) yes
C49 . C50 H501 . 119.1 no
C51 . C50 H501 . 119.9 no
C46 . C51 C50 . 123.8(4) yes
C46 . C51 H511 . 117.3 no
C50 . C51 H511 . 118.9 no
N5 . C52 C53 . 118.9(3) yes
N5 . C52 C57 . 123.7(3) yes
C53 . C52 C57 . 117.3(3) yes
C52 . C53 C54 . 121.1(3) yes
C52 . C53 H531 . 119.3 no
C54 . C53 H531 . 119.7 no
C53 . C54 C55 . 121.2(3) yes
C53 . C54 H541 . 119.5 no
C55 . C54 H541 . 119.3 no
C54 . C55 C56 . 118.0(3) yes
C54 . C55 H551 . 121.5 no
C56 . C55 H551 . 120.6 no
C55 . C56 C57 . 121.5(3) yes
C55 . C56 H561 . 119.2 no
C57 . C56 H561 . 119.3 no
C52 . C57 C56 . 120.8(3) yes
C52 . C57 H571 . 119.1 no
C56 . C57 H571 . 120.1 no
C59 . C58 H581 . 108.9 no
C59 . C58 H582 . 107.9 no
H581 . C58 H582 . 109.5 no
C59 . C58 H583 . 111.5 no
H581 . C58 H583 . 109.5 no
H582 . C58 H583 . 109.5 no
O1 . C59 C58 . 95.4(5) yes
O1 . C59 H591 . 109.5 no
C58 . C59 H591 . 15.6 no
O1 . C59 H592 . 112.7 no
C58 . C59 H592 . 111.9 no
H591 . C59 H592 . 99.3 no
O1 . C59 C58 . 95.4(5) yes
C58 . C59 C60 . 95.4(5) yes
O1 . C59 H593 . 108.8 no
C58 . C59 H593 . 122.1 no
C60 . C59 H593 . 108.8 no
O1 . C59 H594 . 110.1 no
C58 . C59 H594 . 109.8 no
C60 . C59 H594 . 110.1 no
H593 . C59 H594 . 109.5 no
O1 . C59 H595 . 113.9 no
C58 . C59 H595 . 112.9 no
C60 . C59 H595 . 113.9 no
H593 . C59 H595 . 103.8 no
H594 . C59 H595 . 5.8 no
C59 . C60 O1 2_556 103.6(5) yes
C59 . C60 C60 2_556 103.6(5) yes
C59 . C60 H601 . 110.0(3) no
O1 2_556 C60 H601 . 111.4(3) no
C60 2_556 C60 H601 . 111.4(3) no
C59 . C60 H602 . 111.3(3) no
O1 2_556 C60 H602 . 111.02(12) no
C60 2_556 C60 H602 . 111.02(12) no
H601 . C60 H602 . 109.467(6) no
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 Co1 . 2.8706(6) yes
Zr1 P1 . 2.9793(9) yes
Zr1 P2 . 2.9568(9) yes
Zr1 P3 . 2.9841(9) yes
Zr1 N1 . 2.152(3) yes
Zr1 N2 . 2.141(2) yes
Zr1 N3 . 2.181(3) yes
Zr1 N5 . 2.117(3) yes
Zr1 N6 . 2.263(3) yes
Co1 P1 . 2.3498(10) yes
Co1 P2 . 2.3305(9) yes
Co1 P3 . 2.2910(9) yes
Co1 N4 . 1.962(3) yes
P1 N1 . 1.682(3) yes
P1 C1 . 1.866(3) yes
P1 C4 . 1.881(3) yes
P2 N2 . 1.681(3) yes
P2 C16 . 1.869(3) yes
P2 C19 . 1.859(3) yes
P3 N3 . 1.687(3) yes
P3 C31 . 1.866(3) yes
P3 C34 . 1.864(3) yes
O1 O1 2_556 1.3538(15) yes
O1 C60 2_556 1.3538(15) yes
O1 C59 . 1.520(8) yes
O1 H601 . 0.95000(6) no
O1 H602 . 0.94999(8) no
N1 C7 . 1.447(4) yes
N2 C22 . 1.438(4) yes
N3 C37 . 1.444(4) yes
N4 C46 . 1.358(5) yes
N4 H4 . 0.834 no
N5 N6 . 1.435(3) yes
N5 C52 . 1.409(4) yes
N6 H6 . 0.892 no
N6 H7 . 0.889 no
C1 C2 . 1.545(5) yes
C1 C3 . 1.531(5) yes
C1 H11 . 0.971 no
C2 H21 . 0.964 no
C2 H22 . 0.978 no
C2 H23 . 0.966 no
C3 H31 . 0.973 no
C3 H32 . 0.957 no
C3 H33 . 0.963 no
C4 C5 . 1.537(5) yes
C4 C6 . 1.529(5) yes
C4 H41 . 0.968 no
C5 H51 . 0.962 no
C5 H52 . 0.952 no
C5 H53 . 0.959 no
C6 H61 . 0.966 no
C6 H62 . 0.973 no
C6 H63 . 0.965 no
C7 C8 . 1.409(5) yes
C7 C12 . 1.413(5) yes
C8 C9 . 1.398(5) yes
C8 C13 . 1.498(5) yes
C9 C10 . 1.381(5) yes
C9 H91 . 0.923 no
C10 C11 . 1.379(5) yes
C10 C14 . 1.511(5) yes
C11 C12 . 1.385(5) yes
C11 H111 . 0.934 no
C12 C15 . 1.499(5) yes
C13 H131 . 0.958 no
C13 H132 . 0.954 no
C13 H133 . 0.970 no
C14 H141 . 0.960 no
C14 H142 . 0.959 no
C14 H143 . 0.956 no
C15 H151 . 0.961 no
C15 H152 . 0.955 no
C15 H153 . 0.964 no
C16 C17 . 1.529(4) yes
C16 C18 . 1.526(4) yes
C16 H161 . 0.984 no
C17 H171 . 0.968 no
C17 H172 . 0.964 no
C17 H173 . 0.966 no
C18 H181 . 0.964 no
C18 H182 . 0.969 no
C18 H183 . 0.964 no
C19 C20 . 1.533(4) yes
C19 C21 . 1.540(4) yes
C19 H191 . 0.980 no
C20 H201 . 0.966 no
C20 H202 . 0.967 no
C20 H203 . 0.962 no
C21 H211 . 0.974 no
C21 H212 . 0.971 no
C21 H213 . 0.976 no
C22 C23 . 1.413(4) yes
C22 C27 . 1.418(4) yes
C23 C24 . 1.397(4) yes
C23 C28 . 1.507(4) yes
C24 C25 . 1.379(5) yes
C24 H241 . 0.944 no
C25 C26 . 1.385(4) yes
C25 C29 . 1.509(4) yes
C26 C27 . 1.392(4) yes
C26 H261 . 0.920 no
C27 C30 . 1.505(4) yes
C28 H281 . 0.954 no
C28 H282 . 0.965 no
C28 H283 . 0.963 no
C29 H291 . 0.955 no
C29 H292 . 0.961 no
C29 H293 . 0.957 no
C30 H301 . 0.951 no
C30 H302 . 0.953 no
C30 H303 . 0.944 no
C31 C32 . 1.531(4) yes
C31 C33 . 1.537(5) yes
C31 H311 . 0.978 no
C32 H321 . 0.972 no
C32 H322 . 0.961 no
C32 H323 . 0.951 no
C33 H331 . 0.962 no
C33 H332 . 0.963 no
C33 H333 . 0.964 no
C34 C35 . 1.546(5) yes
C34 C36 . 1.535(5) yes
C34 H341 . 0.976 no
C35 H351 . 0.967 no
C35 H352 . 0.965 no
C35 H353 . 0.968 no
C36 H361 . 0.974 no
C36 H362 . 0.962 no
C36 H363 . 0.958 no
C37 C38 . 1.413(4) yes
C37 C42 . 1.410(4) yes
C38 C39 . 1.388(4) yes
C38 C43 . 1.507(4) yes
C39 C40 . 1.381(5) yes
C39 H391 . 0.922 no
C40 C41 . 1.385(5) yes
C40 C44 . 1.510(4) yes
C41 C42 . 1.383(4) yes
C41 H411 . 0.928 no
C42 C45 . 1.501(5) yes
C43 H431 . 0.963 no
C43 H432 . 0.939 no
C43 H433 . 0.945 no
C44 H441 . 0.959 no
C44 H442 . 0.954 no
C44 H443 . 0.956 no
C45 H451 . 0.955 no
C45 H452 . 0.956 no
C45 H453 . 0.954 no
C46 C47 . 1.413(6) yes
C46 C51 . 1.428(6) yes
C47 C48 . 1.375(6) yes
C47 H471 . 0.951 no
C48 C49 . 1.393(7) yes
C48 H481 . 0.943 no
C49 C50 . 1.400(6) yes
C49 H491 . 0.948 no
C50 C51 . 1.380(5) yes
C50 H501 . 0.959 no
C51 H511 . 0.946 no
C52 C53 . 1.401(4) yes
C52 C57 . 1.391(4) yes
C53 C54 . 1.373(4) yes
C53 H531 . 0.930 no
C54 C55 . 1.382(5) yes
C54 H541 . 0.934 no
C55 C56 . 1.382(5) yes
C55 H551 . 0.932 no
C56 C57 . 1.377(5) yes
C56 H561 . 0.935 no
C57 H571 . 0.951 no
C58 C59 . 1.432(11) yes
C58 H581 . 0.950 no
C58 H582 . 0.950 no
C58 H583 . 0.950 no
C59 H591 . 0.950 no
C59 H592 . 0.950 no
C59 C60 . 1.520(8) yes
C59 H593 . 0.950 no
C59 H594 . 0.950 no
C59 H595 . 0.950 no
C60 C60 2_556 1.3538(15) yes
C60 H601 . 0.95000(6) no
C60 H602 . 0.94999(8) no
