#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/59/4085969.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_4085969
loop_
_publ_author_name
'Krogman, Jeremy P.'
'Foxman, Bruce M.'
'Thomas, Christine M.'
_publ_section_title
;
 Formation and Subsequent Reactivity of a N2-Stabilized Cobalt--Hydride
 Complex
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3159
_journal_paper_doi               10.1021/acs.organomet.5b00182
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C78.50 H115 Co1 N3 O1 P3 Si1 Zr1'
_chemical_formula_sum            'C78.5 H115 Co N3 O P3 Si Zr'
_chemical_formula_weight         1387.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2014-02-24
_audit_creation_method           CRYSTALS_ver_14.52
_cell_angle_alpha                90
_cell_angle_beta                 107.828(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2235(10)
_cell_length_b                   15.4327(9)
_cell_length_c                   24.6421(14)
_cell_measurement_reflns_used    9378
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     7321.6(7)
_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  0.033
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            112665
_diffrn_reflns_theta_full        30.009
_diffrn_reflns_theta_max         30.009
_diffrn_reflns_theta_min         1.735
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.75
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         21306
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.0040528
_refine_ls_shift/su_mean         0.0001102
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 8.10P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0953
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0953
_reflns_limit_h_max              27
_reflns_limit_h_min              -28
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                17945
_reflns_number_total             21306
_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   0.0423
_oxford_refine_ls_scale          0.080754(9)
_oxford_reflns_number_all        21306
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'JK_789_0m in P2(1)/c'
_cod_data_source_file            om5b00182_si_002.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 4085963--4085969.cif.'
_cod_original_cell_volume        7321.6(4)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C78.50 H115 Co1 N3 O1 P3 Si1 Zr1'
_cod_database_code               4085969
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Zr1 Zr 0.743740(7) 0.678468(9) 0.804709(6) 0.0108 1.0000 Uani .
Co1 Co 0.684409(10) 0.793778(14) 0.833573(9) 0.0122 1.0000 Uani .
P1 P 0.602821(19) 0.72699(3) 0.764839(17) 0.0131 1.0000 Uani .
P2 P 0.71574(2) 0.71445(3) 0.912333(17) 0.0146 1.0000 Uani .
P3 P 0.78058(2) 0.87976(3) 0.766109(18) 0.0148 1.0000 Uani .
Si1 Si 0.82704(2) 0.48301(3) 0.769920(18) 0.0127 1.0000 Uani .
O1 O 0.79202(5) 0.57223(7) 0.78337(5) 0.0141 1.0000 Uani .
N1 N 0.64823(6) 0.65511(9) 0.73926(5) 0.0134 1.0000 Uani .
N2 N 0.74815(7) 0.62683(9) 0.88831(6) 0.0146 1.0000 Uani .
N3 N 0.81104(7) 0.78081(9) 0.78085(6) 0.0144 1.0000 Uani .
C1 C 0.62511(7) 0.59338(10) 0.69442(7) 0.0140 1.0000 Uani .
C2 C 0.61636(8) 0.61528(11) 0.63718(7) 0.0164 1.0000 Uani .
C3 C 0.59173(8) 0.55307(12) 0.59459(7) 0.0199 1.0000 Uani .
C4 C 0.57714(8) 0.46884(12) 0.60674(8) 0.0216 1.0000 Uani .
C5 C 0.59042(8) 0.44634(11) 0.66371(7) 0.0191 1.0000 Uani .
C6 C 0.61447(7) 0.50641(10) 0.70744(7) 0.0151 1.0000 Uani .
C7 C 0.63583(9) 0.70252(12) 0.61956(7) 0.0222 1.0000 Uani .
C8 C 0.54829(13) 0.40388(15) 0.55993(9) 0.0376 1.0000 Uani .
C9 C 0.62906(8) 0.47782(11) 0.76826(7) 0.0169 1.0000 Uani .
C10 C 0.53506(8) 0.66913(11) 0.78767(7) 0.0175 1.0000 Uani .
C11 C 0.48299(8) 0.61045(11) 0.74519(8) 0.0216 1.0000 Uani .
C12 C 0.49509(9) 0.73237(13) 0.81401(9) 0.0268 1.0000 Uani .
C13 C 0.55538(8) 0.79983(11) 0.70534(7) 0.0175 1.0000 Uani .
C14 C 0.49580(9) 0.76059(12) 0.65704(8) 0.0252 1.0000 Uani .
C15 C 0.53040(9) 0.88369(11) 0.72558(8) 0.0234 1.0000 Uani .
C16 C 0.78057(8) 0.55180(10) 0.91944(7) 0.0160 1.0000 Uani .
C17 C 0.74193(9) 0.48320(11) 0.93218(7) 0.0188 1.0000 Uani .
C18 C 0.77678(10) 0.41245(12) 0.96410(8) 0.0234 1.0000 Uani .
C19 C 0.84823(10) 0.40487(12) 0.98104(8) 0.0250 1.0000 Uani .
C20 C 0.88557(9) 0.47054(12) 0.96555(7) 0.0225 1.0000 Uani .
C21 C 0.85371(8) 0.54347(11) 0.93545(7) 0.0174 1.0000 Uani .
C22 C 0.66393(9) 0.47793(12) 0.90969(8) 0.0229 1.0000 Uani .
C23 C 0.88468(12) 0.32568(14) 1.01241(10) 0.0368 1.0000 Uani .
C24 C 0.89787(9) 0.61238(12) 0.92129(7) 0.0211 1.0000 Uani .
C25 C 0.64719(9) 0.68449(12) 0.94570(7) 0.0207 1.0000 Uani .
C26 C 0.66977(11) 0.63426(13) 1.00203(8) 0.0282 1.0000 Uani .
C27 C 0.60519(10) 0.76459(13) 0.95272(9) 0.0280 1.0000 Uani .
C28 C 0.78747(9) 0.76160(11) 0.97226(7) 0.0199 1.0000 Uani .
C29 C 0.82879(10) 0.70161(13) 1.02067(7) 0.0252 1.0000 Uani .
C30 C 0.76525(11) 0.84112(13) 0.99965(8) 0.0283 1.0000 Uani .
C31 C 0.87839(8) 0.76071(10) 0.77448(7) 0.0154 1.0000 Uani .
C32 C 0.88346(8) 0.72748(11) 0.72270(7) 0.0181 1.0000 Uani .
C33 C 0.94908(9) 0.71650(11) 0.71602(8) 0.0229 1.0000 Uani .
C34 C 1.00974(9) 0.73428(11) 0.75961(9) 0.0238 1.0000 Uani .
C35 C 1.00381(8) 0.76032(11) 0.81173(8) 0.0216 1.0000 Uani .
C36 C 0.93931(8) 0.77353(11) 0.82033(7) 0.0183 1.0000 Uani .
C37 C 0.82087(9) 0.70228(12) 0.67422(7) 0.0215 1.0000 Uani .
C38 C 1.07988(10) 0.72333(14) 0.75111(11) 0.0334 1.0000 Uani .
C39 C 0.93897(9) 0.80503(12) 0.87802(8) 0.0219 1.0000 Uani .
C40 C 0.74216(9) 0.89956(12) 0.68890(7) 0.0202 1.0000 Uani .
C41 C 0.79552(10) 0.92487(13) 0.65897(8) 0.0256 1.0000 Uani .
C42 C 0.68114(10) 0.96327(13) 0.67213(8) 0.0270 1.0000 Uani .
C43 C 0.84573(8) 0.96544(11) 0.79605(8) 0.0194 1.0000 Uani .
C44 C 0.80992(10) 1.05438(12) 0.79086(9) 0.0260 1.0000 Uani .
C45 C 0.91109(9) 0.97353(12) 0.77680(9) 0.0243 1.0000 Uani .
C46 C 0.71487(8) 0.89458(10) 0.79869(7) 0.0154 1.0000 Uani .
C47 C 0.73755(8) 0.90175(10) 0.86066(7) 0.0159 1.0000 Uani .
C48 C 0.70451(8) 0.97062(10) 0.88559(7) 0.0164 1.0000 Uani .
C49 C 0.63260(9) 0.97457(11) 0.87516(7) 0.0204 1.0000 Uani .
C50 C 0.60213(10) 1.04030(13) 0.89772(8) 0.0263 1.0000 Uani .
C51 C 0.64298(11) 1.10440(13) 0.93103(8) 0.0293 1.0000 Uani .
C52 C 0.71422(11) 1.10215(12) 0.94177(8) 0.0276 1.0000 Uani .
C53 C 0.74471(9) 1.03587(12) 0.91948(7) 0.0222 1.0000 Uani .
C54 C 0.83010(8) 0.47923(10) 0.69455(7) 0.0150 1.0000 Uani .
C55 C 0.89120(8) 0.46097(12) 0.68183(7) 0.0200 1.0000 Uani .
C56 C 0.89196(9) 0.45304(13) 0.62574(8) 0.0254 1.0000 Uani .
C57 C 0.83112(10) 0.46206(13) 0.58116(8) 0.0251 1.0000 Uani .
C58 C 0.76932(9) 0.48021(12) 0.59244(7) 0.0227 1.0000 Uani .
C59 C 0.76904(8) 0.48885(11) 0.64844(7) 0.0183 1.0000 Uani .
C60 C 0.77850(8) 0.38253(10) 0.77920(7) 0.0161 1.0000 Uani .
C61 C 0.74277(8) 0.32905(11) 0.73370(8) 0.0201 1.0000 Uani .
C62 C 0.70692(9) 0.25566(12) 0.74234(9) 0.0254 1.0000 Uani .
C63 C 0.70643(9) 0.23357(12) 0.79653(9) 0.0270 1.0000 Uani .
C64 C 0.74201(9) 0.28481(12) 0.84248(9) 0.0251 1.0000 Uani .
C65 C 0.77746(9) 0.35819(11) 0.83376(8) 0.0203 1.0000 Uani .
C66 C 0.91907(8) 0.47283(11) 0.81770(7) 0.0157 1.0000 Uani .
C67 C 0.96559(8) 0.54003(11) 0.81824(7) 0.0191 1.0000 Uani .
C68 C 1.03444(8) 0.53667(13) 0.85273(8) 0.0229 1.0000 Uani .
C69 C 1.05808(9) 0.46591(14) 0.88760(8) 0.0259 1.0000 Uani .
C70 C 1.01330(9) 0.39841(14) 0.88749(9) 0.0300 1.0000 Uani .
C71 C 0.94446(9) 0.40139(12) 0.85262(8) 0.0229 1.0000 Uani .
C72 C 0.77440(19) 0.2057(4) 0.61165(15) 0.0883 1.0000 Uani .
C73 C 0.70834(18) 0.2319(2) 0.57011(14) 0.0631 1.0000 Uani .
C74 C 0.65498(16) 0.1539(2) 0.55729(13) 0.0617 1.0000 Uani .
C75 C 0.59171(18) 0.1739(2) 0.50885(15) 0.0623 1.0000 Uani .
C76 C 0.5354(2) 0.1023(3) 0.5004(2) 0.0833 1.0000 Uani .
C77 C 0.0124(4) 0.6364(4) 0.5608(3) 0.1532 1.0000 Uani .
C78 C 0.0378(4) 0.5648(7) 0.5388(4) 0.0820 0.5000 Uani .
C79 C 0.000000(10) 0.500000(10) 0.500000(10) 0.1055 1.0000 Uani S
C80 C 0.0226(4) 0.4274(6) 0.4779(3) 0.0704 0.5000 Uani .
H31 H 0.5871 0.5687 0.5574 0.0240 1.0000 Uiso R
H51 H 0.5837 0.3888 0.6736 0.0231 1.0000 Uiso R
H71 H 0.6661 0.6953 0.5966 0.0332 1.0000 Uiso R
H72 H 0.5954 0.7347 0.5980 0.0340 1.0000 Uiso R
H73 H 0.6607 0.7348 0.6527 0.0330 1.0000 Uiso R
H81 H 0.5681 0.4112 0.5308 0.0565 1.0000 Uiso R
H82 H 0.4998 0.4129 0.5440 0.0559 1.0000 Uiso R
H83 H 0.5547 0.3472 0.5740 0.0564 1.0000 Uiso R
H91 H 0.5936 0.4981 0.7846 0.0245 1.0000 Uiso R
H92 H 0.6306 0.4164 0.7709 0.0252 1.0000 Uiso R
H93 H 0.6731 0.4991 0.7914 0.0242 1.0000 Uiso R
H101 H 0.5636 0.6310 0.8176 0.0219 1.0000 Uiso R
H111 H 0.4489 0.6443 0.7181 0.0311 1.0000 Uiso R
H112 H 0.5046 0.5726 0.7256 0.0320 1.0000 Uiso R
H113 H 0.4585 0.5772 0.7645 0.0324 1.0000 Uiso R
H121 H 0.4770 0.7019 0.8407 0.0396 1.0000 Uiso R
H122 H 0.5242 0.7783 0.8349 0.0392 1.0000 Uiso R
H123 H 0.4575 0.7587 0.7842 0.0393 1.0000 Uiso R
H131 H 0.5912 0.8157 0.6881 0.0204 1.0000 Uiso R
H141 H 0.4872 0.7962 0.6238 0.0374 1.0000 Uiso R
H142 H 0.5071 0.7038 0.6469 0.0374 1.0000 Uiso R
H143 H 0.4537 0.7574 0.6679 0.0376 1.0000 Uiso R
H151 H 0.5138 0.9227 0.6943 0.0349 1.0000 Uiso R
H152 H 0.4934 0.8721 0.7406 0.0348 1.0000 Uiso R
H153 H 0.5671 0.9124 0.7531 0.0341 1.0000 Uiso R
H181 H 0.7505 0.3688 0.9731 0.0286 1.0000 Uiso R
H201 H 0.9341 0.4662 0.9760 0.0266 1.0000 Uiso R
H221 H 0.6447 0.5259 0.8831 0.0332 1.0000 Uiso R
H222 H 0.6436 0.4780 0.9403 0.0341 1.0000 Uiso R
H223 H 0.6507 0.4235 0.8888 0.0331 1.0000 Uiso R
H231 H 0.9178 0.3431 1.0478 0.0563 1.0000 Uiso R
H232 H 0.8532 0.2849 1.0193 0.0559 1.0000 Uiso R
H233 H 0.9105 0.2994 0.9898 0.0557 1.0000 Uiso R
H241 H 0.8848 0.6239 0.8815 0.0317 1.0000 Uiso R
H242 H 0.9451 0.5961 0.9322 0.0322 1.0000 Uiso R
H243 H 0.8928 0.6669 0.9391 0.0324 1.0000 Uiso R
H251 H 0.6160 0.6469 0.9169 0.0248 1.0000 Uiso R
H261 H 0.6303 0.6078 1.0107 0.0418 1.0000 Uiso R
H262 H 0.7033 0.5902 1.0020 0.0412 1.0000 Uiso R
H263 H 0.6920 0.6725 1.0334 0.0414 1.0000 Uiso R
H271 H 0.6309 0.7969 0.9860 0.0415 1.0000 Uiso R
H272 H 0.5610 0.7462 0.9574 0.0417 1.0000 Uiso R
H273 H 0.5956 0.8020 0.9197 0.0417 1.0000 Uiso R
H281 H 0.8193 0.7816 0.9528 0.0231 1.0000 Uiso R
H291 H 0.8406 0.6473 1.0069 0.0378 1.0000 Uiso R
H292 H 0.8040 0.6919 1.0471 0.0383 1.0000 Uiso R
H293 H 0.8720 0.7295 1.0402 0.0382 1.0000 Uiso R
H301 H 0.7326 0.8771 0.9721 0.0419 1.0000 Uiso R
H302 H 0.7446 0.8230 1.0289 0.0409 1.0000 Uiso R
H303 H 0.8052 0.8755 1.0183 0.0417 1.0000 Uiso R
H331 H 0.9516 0.6955 0.6812 0.0272 1.0000 Uiso R
H351 H 1.0440 0.7692 0.8424 0.0267 1.0000 Uiso R
H371 H 0.8010 0.7508 0.6518 0.0320 1.0000 Uiso R
H372 H 0.8339 0.6624 0.6509 0.0324 1.0000 Uiso R
H373 H 0.7864 0.6758 0.6879 0.0317 1.0000 Uiso R
H381 H 1.1061 0.7752 0.7618 0.0502 1.0000 Uiso R
H382 H 1.0752 0.7093 0.7128 0.0507 1.0000 Uiso R
H383 H 1.1047 0.6781 0.7753 0.0501 1.0000 Uiso R
H391 H 0.9533 0.8657 0.8834 0.0331 1.0000 Uiso R
H392 H 0.8937 0.7998 0.8833 0.0320 1.0000 Uiso R
H393 H 0.9710 0.7718 0.9082 0.0328 1.0000 Uiso R
H401 H 0.7240 0.8425 0.6753 0.0242 1.0000 Uiso R
H411 H 0.7744 0.9172 0.6184 0.0380 1.0000 Uiso R
H412 H 0.8371 0.8905 0.6714 0.0365 1.0000 Uiso R
H413 H 0.8092 0.9843 0.6665 0.0368 1.0000 Uiso R
H421 H 0.6632 0.9657 0.6314 0.0414 1.0000 Uiso R
H422 H 0.6964 1.0213 0.6857 0.0402 1.0000 Uiso R
H423 H 0.6441 0.9455 0.6871 0.0402 1.0000 Uiso R
H431 H 0.8606 0.9519 0.8368 0.0224 1.0000 Uiso R
H441 H 0.7699 1.0513 0.8037 0.0383 1.0000 Uiso R
H442 H 0.8422 1.0982 0.8130 0.0387 1.0000 Uiso R
H443 H 0.7955 1.0743 0.7522 0.0384 1.0000 Uiso R
H451 H 0.9447 1.0064 0.8039 0.0359 1.0000 Uiso R
H452 H 0.9001 1.0039 0.7408 0.0358 1.0000 Uiso R
H453 H 0.9305 0.9184 0.7719 0.0352 1.0000 Uiso R
H461 H 0.6796(11) 0.9363(15) 0.7778(9) 0.023(5) 1.0000 Uiso .
H471 H 0.7874(12) 0.8942(16) 0.8811(10) 0.030(6) 1.0000 Uiso .
H491 H 0.6056 0.9321 0.8521 0.0240 1.0000 Uiso R
H501 H 0.5537 1.0417 0.8902 0.0322 1.0000 Uiso R
H511 H 0.6234 1.1489 0.9473 0.0353 1.0000 Uiso R
H521 H 0.7419 1.1464 0.9638 0.0335 1.0000 Uiso R
H531 H 0.7930 1.0346 0.9269 0.0269 1.0000 Uiso R
H551 H 0.9325 0.4531 0.7117 0.0238 1.0000 Uiso R
H561 H 0.9346 0.4402 0.6181 0.0302 1.0000 Uiso R
H571 H 0.8315 0.4565 0.5432 0.0304 1.0000 Uiso R
H581 H 0.7280 0.4840 0.5622 0.0270 1.0000 Uiso R
H591 H 0.7267 0.5013 0.6551 0.0222 1.0000 Uiso R
H611 H 0.7422 0.3422 0.6963 0.0245 1.0000 Uiso R
H621 H 0.6829 0.2214 0.7111 0.0304 1.0000 Uiso R
H631 H 0.6822 0.1853 0.8014 0.0317 1.0000 Uiso R
H641 H 0.7423 0.2698 0.8793 0.0306 1.0000 Uiso R
H651 H 0.8015 0.3917 0.8657 0.0237 1.0000 Uiso R
H671 H 0.9505 0.5887 0.7955 0.0236 1.0000 Uiso R
H681 H 1.0641 0.5828 0.8520 0.0285 1.0000 Uiso R
H691 H 1.1041 0.4640 0.9100 0.0311 1.0000 Uiso R
H701 H 1.0291 0.3486 0.9099 0.0353 1.0000 Uiso R
H711 H 0.9150 0.3553 0.8524 0.0268 1.0000 Uiso R
H721 H 0.8057 0.2533 0.6188 0.1046 1.0000 Uiso R
H722 H 0.7665 0.1886 0.6462 0.1046 1.0000 Uiso R
H723 H 0.7937 0.1586 0.5968 0.1046 1.0000 Uiso R
H731 H 0.6852 0.2838 0.5786 0.0683 1.0000 Uiso R
H732 H 0.7180 0.2482 0.5343 0.0766 1.0000 Uiso R
H741 H 0.6866 0.1013 0.5570 0.0697 1.0000 Uiso R
H742 H 0.6397 0.1459 0.5904 0.0750 1.0000 Uiso R
H751 H 0.6076 0.1772 0.4722 0.0760 1.0000 Uiso R
H752 H 0.5733 0.2332 0.5177 0.0750 1.0000 Uiso R
H761 H 0.4960 0.1173 0.4693 0.0991 1.0000 Uiso R
H762 H 0.5221 0.0974 0.5341 0.0991 1.0000 Uiso R
H763 H 0.5536 0.0485 0.4928 0.0991 1.0000 Uiso R
H771 H 0.0496 0.6683 0.5858 0.1853 0.5000 Uiso R
H772 H -0.0180 0.6171 0.5810 0.1853 0.5000 Uiso R
H773 H -0.0125 0.6725 0.5301 0.1853 0.5000 Uiso R
H774 H -0.0203 0.6771 0.5661 0.1853 0.5000 Uiso R
H775 H 0.0358 0.6091 0.5956 0.1853 0.5000 Uiso R
H776 H 0.0443 0.6641 0.5454 0.1853 0.5000 Uiso R
H781 H -0.0638 0.4059 0.4835 0.1237 0.5000 Uiso R
H782 H -0.0580 0.4681 0.4273 0.1238 0.5000 Uiso R
H791 H 0.0335 0.5221 0.4827 0.1580 0.5000 Uiso R
H792 H 0.0309 0.4693 0.5320 0.1580 0.5000 Uiso R
H801 H 0.0411 0.3933 0.5115 0.1051 0.5000 Uiso R
H802 H 0.0493 0.4536 0.4559 0.1051 0.5000 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'
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
Co1 . Zr1 P1 . 49.829(10) yes
Co1 . Zr1 P2 . 48.017(10) yes
P1 . Zr1 P2 . 79.048(12) yes
Co1 . Zr1 O1 . 175.57(3) yes
P1 . Zr1 O1 . 129.16(3) yes
P2 . Zr1 O1 . 128.38(3) yes
Co1 . Zr1 N1 . 85.96(4) yes
P1 . Zr1 N1 . 36.51(4) yes
P2 . Zr1 N1 . 109.57(4) yes
O1 . Zr1 N1 . 93.60(5) yes
Co1 . Zr1 N2 . 82.50(4) yes
P1 . Zr1 N2 . 99.83(4) yes
P2 . Zr1 N2 . 34.82(4) yes
O1 . Zr1 N2 . 93.71(5) yes
N1 . Zr1 N2 . 114.65(5) yes
Co1 . Zr1 N3 . 87.38(3) yes
P1 . Zr1 N3 . 110.28(3) yes
P2 . Zr1 N3 . 113.50(4) yes
O1 . Zr1 N3 . 96.83(5) yes
N1 . Zr1 N3 . 113.36(5) yes
N2 . Zr1 N3 . 129.90(5) yes
Zr1 . Co1 P1 . 75.493(12) yes
Zr1 . Co1 P2 . 79.230(13) yes
P1 . Co1 P2 . 110.950(18) yes
Zr1 . Co1 C46 . 101.97(5) yes
P1 . Co1 C46 . 107.01(5) yes
P2 . Co1 C46 . 140.92(5) yes
Zr1 . Co1 C47 . 117.32(5) yes
P1 . Co1 C47 . 147.65(5) yes
P2 . Co1 C47 . 100.89(5) yes
C46 . Co1 C47 . 43.33(6) yes
Zr1 . P1 Co1 . 54.678(10) yes
Zr1 . P1 N1 . 49.06(4) yes
Co1 . P1 N1 . 103.20(5) yes
Zr1 . P1 C10 . 121.80(5) yes
Co1 . P1 C10 . 115.82(6) yes
N1 . P1 C10 . 109.51(7) yes
Zr1 . P1 C13 . 131.08(5) yes
Co1 . P1 C13 . 113.77(5) yes
N1 . P1 C13 . 108.18(7) yes
C10 . P1 C13 . 106.14(7) yes
Zr1 . P2 Co1 . 52.752(11) yes
Zr1 . P2 N2 . 47.69(5) yes
Co1 . P2 N2 . 99.96(5) yes
Zr1 . P2 C25 . 136.44(6) yes
Co1 . P2 C25 . 117.97(5) yes
N2 . P2 C25 . 112.04(7) yes
Zr1 . P2 C28 . 118.03(6) yes
Co1 . P2 C28 . 114.89(6) yes
N2 . P2 C28 . 107.33(7) yes
C25 . P2 C28 . 104.40(8) yes
N3 . P3 C40 . 113.08(8) yes
N3 . P3 C43 . 113.70(7) yes
C40 . P3 C43 . 108.40(8) yes
N3 . P3 C46 . 107.63(7) yes
C40 . P3 C46 . 108.01(8) yes
C43 . P3 C46 . 105.61(8) yes
O1 . Si1 C54 . 112.07(6) yes
O1 . Si1 C60 . 113.29(6) yes
C54 . Si1 C60 . 105.68(7) yes
O1 . Si1 C66 . 110.62(6) yes
C54 . Si1 C66 . 106.91(7) yes
C60 . Si1 C66 . 107.92(7) yes
Zr1 . O1 Si1 . 174.91(7) yes
P1 . N1 Zr1 . 94.42(6) yes
P1 . N1 C1 . 130.14(10) yes
Zr1 . N1 C1 . 134.84(10) yes
P2 . N2 Zr1 . 97.49(6) yes
P2 . N2 C16 . 128.56(11) yes
Zr1 . N2 C16 . 132.83(10) yes
Zr1 . N3 P3 . 119.21(7) yes
Zr1 . N3 C31 . 122.32(10) yes
P3 . N3 C31 . 118.35(10) yes
N1 . C1 C2 . 121.81(14) yes
N1 . C1 C6 . 119.73(14) yes
C2 . C1 C6 . 118.35(14) yes
C1 . C2 C3 . 119.62(15) yes
C1 . C2 C7 . 122.72(14) yes
C3 . C2 C7 . 117.59(15) yes
C2 . C3 C4 . 122.20(16) yes
C2 . C3 H31 . 118.1 no
C4 . C3 H31 . 119.7 no
C3 . C4 C5 . 117.67(15) yes
C3 . C4 C8 . 121.17(17) yes
C5 . C4 C8 . 121.16(17) yes
C4 . C5 C6 . 121.96(16) yes
C4 . C5 H51 . 119.9 no
C6 . C5 H51 . 118.1 no
C1 . C6 C5 . 119.92(15) yes
C1 . C6 C9 . 120.60(14) yes
C5 . C6 C9 . 119.48(15) yes
C2 . C7 H71 . 109.7 no
C2 . C7 H72 . 111.5 no
H71 . C7 H72 . 108.8 no
C2 . C7 H73 . 109.6 no
H71 . C7 H73 . 107.4 no
H72 . C7 H73 . 109.7 no
C4 . C8 H81 . 110.7 no
C4 . C8 H82 . 109.2 no
H81 . C8 H82 . 107.3 no
C4 . C8 H83 . 111.2 no
H81 . C8 H83 . 110.8 no
H82 . C8 H83 . 107.5 no
C6 . C9 H91 . 111.9 no
C6 . C9 H92 . 110.8 no
H91 . C9 H92 . 107.7 no
C6 . C9 H93 . 110.9 no
H91 . C9 H93 . 108.1 no
H92 . C9 H93 . 107.2 no
P1 . C10 C11 . 119.50(12) yes
P1 . C10 C12 . 110.80(12) yes
C11 . C10 C12 . 108.92(13) yes
P1 . C10 H101 . 101.4 no
C11 . C10 H101 . 106.4 no
C12 . C10 H101 . 109.1 no
C10 . C11 H111 . 110.7 no
C10 . C11 H112 . 112.7 no
H111 . C11 H112 . 109.1 no
C10 . C11 H113 . 109.6 no
H111 . C11 H113 . 105.9 no
H112 . C11 H113 . 108.6 no
C10 . C12 H121 . 109.7 no
C10 . C12 H122 . 112.3 no
H121 . C12 H122 . 107.0 no
C10 . C12 H123 . 109.8 no
H121 . C12 H123 . 110.2 no
H122 . C12 H123 . 107.8 no
P1 . C13 C14 . 117.70(12) yes
P1 . C13 C15 . 113.34(12) yes
C14 . C13 C15 . 109.13(13) yes
P1 . C13 H131 . 102.8 no
C14 . C13 H131 . 105.8 no
C15 . C13 H131 . 107.1 no
C13 . C14 H141 . 109.3 no
C13 . C14 H142 . 111.7 no
H141 . C14 H142 . 107.2 no
C13 . C14 H143 . 110.7 no
H141 . C14 H143 . 108.8 no
H142 . C14 H143 . 109.0 no
C13 . C15 H151 . 109.9 no
C13 . C15 H152 . 110.3 no
H151 . C15 H152 . 108.0 no
C13 . C15 H153 . 111.4 no
H151 . C15 H153 . 106.8 no
H152 . C15 H153 . 110.3 no
N2 . C16 C17 . 122.23(14) yes
N2 . C16 C21 . 119.39(14) yes
C17 . C16 C21 . 118.29(14) yes
C16 . C17 C18 . 119.51(15) yes
C16 . C17 C22 . 123.32(15) yes
C18 . C17 C22 . 117.02(15) yes
C17 . C18 C19 . 122.34(17) yes
C17 . C18 H181 . 118.3 no
C19 . C18 H181 . 119.3 no
C18 . C19 C20 . 117.59(16) yes
C18 . C19 C23 . 121.61(18) yes
C20 . C19 C23 . 120.71(18) yes
C19 . C20 C21 . 122.38(16) yes
C19 . C20 H201 . 119.1 no
C21 . C20 H201 . 118.5 no
C16 . C21 C20 . 119.70(16) yes
C16 . C21 C24 . 121.18(14) yes
C20 . C21 C24 . 119.11(15) yes
C17 . C22 H221 . 111.1 no
C17 . C22 H222 . 111.3 no
H221 . C22 H222 . 110.1 no
C17 . C22 H223 . 109.1 no
H221 . C22 H223 . 107.8 no
H222 . C22 H223 . 107.4 no
C19 . C23 H231 . 109.5 no
C19 . C23 H232 . 112.3 no
H231 . C23 H232 . 110.1 no
C19 . C23 H233 . 108.1 no
H231 . C23 H233 . 106.9 no
H232 . C23 H233 . 109.7 no
C21 . C24 H241 . 112.1 no
C21 . C24 H242 . 111.6 no
H241 . C24 H242 . 106.4 no
C21 . C24 H243 . 110.9 no
H241 . C24 H243 . 105.7 no
H242 . C24 H243 . 109.9 no
P2 . C25 C26 . 117.85(12) yes
P2 . C25 C27 . 111.04(13) yes
C26 . C25 C27 . 109.03(15) yes
P2 . C25 H251 . 103.2 no
C26 . C25 H251 . 107.6 no
C27 . C25 H251 . 107.5 no
C25 . C26 H261 . 111.8 no
C25 . C26 H262 . 111.9 no
H261 . C26 H262 . 109.2 no
C25 . C26 H263 . 110.6 no
H261 . C26 H263 . 106.9 no
H262 . C26 H263 . 106.1 no
C25 . C27 H271 . 109.8 no
C25 . C27 H272 . 109.7 no
H271 . C27 H272 . 108.9 no
C25 . C27 H273 . 111.1 no
H271 . C27 H273 . 108.9 no
H272 . C27 H273 . 108.4 no
P2 . C28 C29 . 118.92(13) yes
P2 . C28 C30 . 113.44(12) yes
C29 . C28 C30 . 107.64(14) yes
P2 . C28 H281 . 101.9 no
C29 . C28 H281 . 107.0 no
C30 . C28 H281 . 107.1 no
C28 . C29 H291 . 112.6 no
C28 . C29 H292 . 110.6 no
H291 . C29 H292 . 110.2 no
C28 . C29 H293 . 108.3 no
H291 . C29 H293 . 106.4 no
H292 . C29 H293 . 108.5 no
C28 . C30 H301 . 112.4 no
C28 . C30 H302 . 110.2 no
H301 . C30 H302 . 109.1 no
C28 . C30 H303 . 109.7 no
H301 . C30 H303 . 108.3 no
H302 . C30 H303 . 107.0 no
N3 . C31 C32 . 120.47(14) yes
N3 . C31 C36 . 120.20(14) yes
C32 . C31 C36 . 119.33(14) yes
C31 . C32 C33 . 119.12(16) yes
C31 . C32 C37 . 122.54(14) yes
C33 . C32 C37 . 118.34(16) yes
C32 . C33 C34 . 122.09(17) yes
C32 . C33 H331 . 118.2 no
C34 . C33 H331 . 119.7 no
C33 . C34 C35 . 117.89(15) yes
C33 . C34 C38 . 121.15(18) yes
C35 . C34 C38 . 120.94(18) yes
C34 . C35 C36 . 122.13(16) yes
C34 . C35 H351 . 119.4 no
C36 . C35 H351 . 118.5 no
C31 . C36 C35 . 119.06(16) yes
C31 . C36 C39 . 123.20(14) yes
C35 . C36 C39 . 117.68(15) yes
C32 . C37 H371 . 111.4 no
C32 . C37 H372 . 109.5 no
H371 . C37 H372 . 108.1 no
C32 . C37 H373 . 111.0 no
H371 . C37 H373 . 108.7 no
H372 . C37 H373 . 108.1 no
C34 . C38 H381 . 109.7 no
C34 . C38 H382 . 110.7 no
H381 . C38 H382 . 110.2 no
C34 . C38 H383 . 109.5 no
H381 . C38 H383 . 107.5 no
H382 . C38 H383 . 109.3 no
C36 . C39 H391 . 110.5 no
C36 . C39 H392 . 112.2 no
H391 . C39 H392 . 108.4 no
C36 . C39 H393 . 111.0 no
H391 . C39 H393 . 107.6 no
H392 . C39 H393 . 107.0 no
P3 . C40 C41 . 113.69(12) yes
P3 . C40 C42 . 115.73(13) yes
C41 . C40 C42 . 109.52(15) yes
P3 . C40 H401 . 101.6 no
C41 . C40 H401 . 108.2 no
C42 . C40 H401 . 107.5 no
C40 . C41 H411 . 108.3 no
C40 . C41 H412 . 112.4 no
H411 . C41 H412 . 109.2 no
C40 . C41 H413 . 110.7 no
H411 . C41 H413 . 109.1 no
H412 . C41 H413 . 107.2 no
C40 . C42 H421 . 108.9 no
C40 . C42 H422 . 110.8 no
H421 . C42 H422 . 107.6 no
C40 . C42 H423 . 111.6 no
H421 . C42 H423 . 108.7 no
H422 . C42 H423 . 109.2 no
P3 . C43 C44 . 110.14(12) yes
P3 . C43 C45 . 120.53(12) yes
C44 . C43 C45 . 109.18(14) yes
P3 . C43 H431 . 102.4 no
C44 . C43 H431 . 105.3 no
C45 . C43 H431 . 108.1 no
C43 . C44 H441 . 110.7 no
C43 . C44 H442 . 110.6 no
H441 . C44 H442 . 109.7 no
C43 . C44 H443 . 111.1 no
H441 . C44 H443 . 108.2 no
H442 . C44 H443 . 106.3 no
C43 . C45 H451 . 109.1 no
C43 . C45 H452 . 110.1 no
H451 . C45 H452 . 107.6 no
C43 . C45 H453 . 112.9 no
H451 . C45 H453 . 109.4 no
H452 . C45 H453 . 107.6 no
P3 . C46 Co1 . 118.48(8) yes
P3 . C46 C47 . 116.55(11) yes
Co1 . C46 C47 . 69.03(9) yes
P3 . C46 H461 . 112.0(13) no
Co1 . C46 H461 . 118.3(13) no
C47 . C46 H461 . 116.4(13) no
C46 . C47 Co1 . 67.64(9) yes
C46 . C47 C48 . 116.78(13) yes
Co1 . C47 C48 . 118.31(11) yes
C46 . C47 H471 . 118.0(14) no
Co1 . C47 H471 . 115.9(14) no
C48 . C47 H471 . 113.1(14) no
C47 . C48 C49 . 121.97(15) yes
C47 . C48 C53 . 120.62(14) yes
C49 . C48 C53 . 117.39(15) yes
C48 . C49 C50 . 121.48(16) yes
C48 . C49 H491 . 117.8 no
C50 . C49 H491 . 120.8 no
C49 . C50 C51 . 120.11(17) yes
C49 . C50 H501 . 120.1 no
C51 . C50 H501 . 119.8 no
C50 . C51 C52 . 119.51(17) yes
C50 . C51 H511 . 121.4 no
C52 . C51 H511 . 119.1 no
C51 . C52 C53 . 120.30(17) yes
C51 . C52 H521 . 119.5 no
C53 . C52 H521 . 120.2 no
C48 . C53 C52 . 121.20(17) yes
C48 . C53 H531 . 118.8 no
C52 . C53 H531 . 120.0 no
Si1 . C54 C55 . 121.92(12) yes
Si1 . C54 C59 . 120.60(12) yes
C55 . C54 C59 . 117.34(15) yes
C54 . C55 C56 . 121.41(15) yes
C54 . C55 H551 . 119.2 no
C56 . C55 H551 . 119.3 no
C55 . C56 C57 . 120.14(16) yes
C55 . C56 H561 . 119.9 no
C57 . C56 H561 . 120.0 no
C56 . C57 C58 . 119.83(16) yes
C56 . C57 H571 . 120.2 no
C58 . C57 H571 . 119.9 no
C57 . C58 C59 . 119.74(15) yes
C57 . C58 H581 . 119.5 no
C59 . C58 H581 . 120.7 no
C54 . C59 C58 . 121.53(15) yes
C54 . C59 H591 . 120.1 no
C58 . C59 H591 . 118.4 no
Si1 . C60 C61 . 123.17(13) yes
Si1 . C60 C65 . 119.84(12) yes
C61 . C60 C65 . 116.99(15) yes
C60 . C61 C62 . 121.36(17) yes
C60 . C61 H611 . 120.4 no
C62 . C61 H611 . 118.2 no
C61 . C62 C63 . 120.37(17) yes
C61 . C62 H621 . 119.7 no
C63 . C62 H621 . 120.0 no
C62 . C63 C64 . 119.52(17) yes
C62 . C63 H631 . 119.2 no
C64 . C63 H631 . 121.2 no
C63 . C64 C65 . 120.03(18) yes
C63 . C64 H641 . 119.9 no
C65 . C64 H641 . 120.1 no
C60 . C65 C64 . 121.72(17) yes
C60 . C65 H651 . 119.9 no
C64 . C65 H651 . 118.3 no
Si1 . C66 C67 . 118.59(12) yes
Si1 . C66 C71 . 123.98(13) yes
C67 . C66 C71 . 117.43(14) yes
C66 . C67 C68 . 121.51(16) yes
C66 . C67 H671 . 119.8 no
C68 . C67 H671 . 118.7 no
C67 . C68 C69 . 120.01(17) yes
C67 . C68 H681 . 119.2 no
C69 . C68 H681 . 120.8 no
C68 . C69 C70 . 119.58(16) yes
C68 . C69 H691 . 119.3 no
C70 . C69 H691 . 121.1 no
C69 . C70 C71 . 120.46(17) yes
C69 . C70 H701 . 120.7 no
C71 . C70 H701 . 118.8 no
C66 . C71 C70 . 121.00(17) yes
C66 . C71 H711 . 119.2 no
C70 . C71 H711 . 119.8 no
C73 . C72 H721 . 109.3 no
C73 . C72 H722 . 109.5 no
H721 . C72 H722 . 109.5 no
C73 . C72 H723 . 109.6 no
H721 . C72 H723 . 109.5 no
H722 . C72 H723 . 109.5 no
C72 . C73 C74 . 110.5(3) yes
C72 . C73 H731 . 117.8 no
C74 . C73 H731 . 108.9 no
C72 . C73 H732 . 107.7 no
C74 . C73 H732 . 108.8 no
H731 . C73 H732 . 102.7 no
C73 . C74 C75 . 111.6(3) yes
C73 . C74 H741 . 102.3 no
C75 . C74 H741 . 122.5 no
C73 . C74 H742 . 107.7 no
C75 . C74 H742 . 106.6 no
H741 . C74 H742 . 105.3 no
C74 . C75 C76 . 112.0(3) yes
C74 . C75 H751 . 106.6 no
C76 . C75 H751 . 109.0 no
C74 . C75 H752 . 106.8 no
C76 . C75 H752 . 111.1 no
H751 . C75 H752 . 111.3 no
C75 . C76 H761 . 109.5 no
C75 . C76 H762 . 109.4 no
H761 . C76 H762 . 109.5 no
C75 . C76 H763 . 109.6 no
H761 . C76 H763 . 109.5 no
H762 . C76 H763 . 109.5 no
C80 2_566 C77 C78 . 49.4(5) yes
C80 2_566 C77 H771 . 159.7 no
C78 . C77 H771 . 110.4 no
C80 2_566 C77 H772 . 82.2 no
C78 . C77 H772 . 109.1 no
H771 . C77 H772 . 109.5 no
C80 2_566 C77 H773 . 80.6 no
C78 . C77 H773 . 108.8 no
H771 . C77 H773 . 109.5 no
H772 . C77 H773 . 109.5 no
C80 2_566 C77 H774 . 109.4 no
C78 . C77 H774 . 158.7 no
H771 . C77 H774 . 90.8 no
H772 . C77 H774 . 63.0 no
H773 . C77 H774 . 60.1 no
C80 2_566 C77 H775 . 108.2 no
C78 . C77 H775 . 81.7 no
H771 . C77 H775 . 64.3 no
H772 . C77 H775 . 66.9 no
H773 . C77 H775 . 169.4 no
C80 2_566 C77 H776 . 107.9 no
C78 . C77 H776 . 79.9 no
H771 . C77 H776 . 61.6 no
H772 . C77 H776 . 169.6 no
H773 . C77 H776 . 71.0 no
H774 . C77 H775 . 110.3 no
H774 . C77 H776 . 110.3 no
H775 . C77 H776 . 110.7 no
H781 2_566 C78 H782 2_566 125.1 no
H781 2_566 C78 C77 . 100.1 no
H782 2_566 C78 C77 . 101.1 no
H781 2_566 C78 C80 2_566 115.9 no
H782 2_566 C78 C80 2_566 119.0 no
C77 . C78 C80 2_566 65.6(7) yes
H781 2_566 C78 C79 . 102.5 no
H782 2_566 C78 C79 . 102.2 no
C77 . C78 C79 . 128.9(7) yes
C80 2_566 C78 C79 . 63.3(7) yes
C78 2_566 C79 C78 . 179.992 yes
C78 2_566 C79 H792 2_566 73.6 no
C78 . C79 H792 2_566 106.4 no
C78 2_566 C79 H791 2_566 75.3 no
C78 . C79 H791 2_566 104.7 no
H792 2_566 C79 H791 2_566 99.6 no
C78 2_566 C79 C80 2_566 131.0(5) yes
C78 . C79 C80 2_566 49.0(5) yes
H792 2_566 C79 C80 2_566 73.4 no
H791 2_566 C79 C80 2_566 75.6 no
C78 2_566 C79 C80 . 49.0(5) yes
C78 . C79 C80 . 131.0(5) yes
H792 2_566 C79 C80 . 106.6 no
H791 2_566 C79 C80 . 104.4 no
C80 2_566 C79 C80 . 179.992 yes
C78 2_566 C79 H791 . 104.7 no
C78 . C79 H791 . 75.3 no
H792 2_566 C79 H791 . 80.4 no
H791 2_566 C79 H791 . 180.0 no
C80 2_566 C79 H791 . 104.4 no
C78 2_566 C79 H792 . 106.4 no
C78 . C79 H792 . 73.6 no
H792 2_566 C79 H792 . 180.0 no
H791 2_566 C79 H792 . 80.4 no
C80 2_566 C79 H792 . 106.6 no
C80 . C79 H791 . 75.6 no
C80 . C79 H792 . 73.4 no
H791 . C79 H792 . 99.6 no
C77 2_566 C80 C79 . 132.7(7) yes
C77 2_566 C80 C78 2_566 65.1(8) yes
C79 . C80 C78 2_566 67.7(7) yes
C77 2_566 C80 H801 . 100.6 no
C79 . C80 H801 . 101.3 no
C78 2_566 C80 H801 . 117.0 no
C77 2_566 C80 H802 . 99.5 no
C79 . C80 H802 . 101.0 no
C78 2_566 C80 H802 . 117.6 no
H801 . C80 H802 . 125.4 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 . 2.3738(3) yes
Zr1 P1 . 2.8166(4) yes
Zr1 P2 . 2.9295(4) yes
Zr1 O1 . 2.0573(11) yes
Zr1 N1 . 2.1341(12) yes
Zr1 N2 . 2.1850(13) yes
Zr1 N3 . 2.2766(13) yes
Co1 P1 . 2.2231(4) yes
Co1 P2 . 2.2167(5) yes
Co1 C46 . 1.9654(16) yes
Co1 C47 . 1.9844(16) yes
P1 N1 . 1.6809(14) yes
P1 C10 . 1.8613(16) yes
P1 C13 . 1.8634(16) yes
P2 N2 . 1.6872(14) yes
P2 C25 . 1.8733(17) yes
P2 C28 . 1.8716(17) yes
P3 N3 . 1.6451(14) yes
P3 C40 . 1.8471(17) yes
P3 C43 . 1.8529(17) yes
P3 C46 . 1.7652(16) yes
Si1 O1 . 1.6282(12) yes
Si1 C54 . 1.8779(16) yes
Si1 C60 . 1.8864(17) yes
Si1 C66 . 1.8796(15) yes
N1 C1 . 1.4251(19) yes
N2 C16 . 1.432(2) yes
N3 C31 . 1.4514(19) yes
C1 C2 . 1.408(2) yes
C1 C6 . 1.412(2) yes
C2 C3 . 1.397(2) yes
C2 C7 . 1.504(2) yes
C3 C4 . 1.386(3) yes
C3 H31 . 0.925 no
C4 C5 . 1.390(3) yes
C4 C8 . 1.505(2) yes
C5 C6 . 1.392(2) yes
C5 H51 . 0.942 no
C6 C9 . 1.502(2) yes
C7 H71 . 0.959 no
C7 H72 . 0.965 no
C7 H73 . 0.958 no
C8 H81 . 0.930 no
C8 H82 . 0.948 no
C8 H83 . 0.935 no
C9 H91 . 0.977 no
C9 H92 . 0.949 no
C9 H93 . 0.958 no
C10 C11 . 1.533(2) yes
C10 C12 . 1.532(2) yes
C10 H101 . 0.981 no
C11 H111 . 0.955 no
C11 H112 . 0.946 no
C11 H113 . 0.937 no
C12 H121 . 0.967 no
C12 H122 . 0.964 no
C12 H123 . 0.971 no
C13 C14 . 1.535(2) yes
C13 C15 . 1.527(2) yes
C13 H131 . 0.977 no
C14 H141 . 0.957 no
C14 H142 . 0.958 no
C14 H143 . 0.969 no
C15 H151 . 0.955 no
C15 H152 . 0.948 no
C15 H153 . 0.948 no
C16 C17 . 1.407(2) yes
C16 C21 . 1.415(2) yes
C17 C18 . 1.403(2) yes
C17 C22 . 1.505(2) yes
C18 C19 . 1.381(3) yes
C18 H181 . 0.926 no
C19 C20 . 1.385(3) yes
C19 C23 . 1.512(3) yes
C20 C21 . 1.393(2) yes
C20 H201 . 0.938 no
C21 C24 . 1.497(2) yes
C22 H221 . 0.986 no
C22 H222 . 0.963 no
C22 H223 . 0.979 no
C23 H231 . 0.961 no
C23 H232 . 0.947 no
C23 H233 . 0.962 no
C24 H241 . 0.952 no
C24 H242 . 0.944 no
C24 H243 . 0.969 no
C25 C26 . 1.532(2) yes
C25 C27 . 1.539(2) yes
C25 H251 . 0.982 no
C26 H261 . 0.977 no
C26 H262 . 0.960 no
C26 H263 . 0.967 no
C27 H271 . 0.964 no
C27 H272 . 0.978 no
C27 H273 . 0.968 no
C28 C29 . 1.539(2) yes
C28 C30 . 1.533(2) yes
C28 H281 . 0.964 no
C29 H291 . 0.961 no
C29 H292 . 0.946 no
C29 H293 . 0.962 no
C30 H301 . 0.965 no
C30 H302 . 0.977 no
C30 H303 . 0.959 no
C31 C32 . 1.408(2) yes
C31 C36 . 1.408(2) yes
C32 C33 . 1.397(2) yes
C32 C37 . 1.502(2) yes
C33 C34 . 1.388(3) yes
C33 H331 . 0.934 no
C34 C35 . 1.385(3) yes
C34 C38 . 1.506(2) yes
C35 C36 . 1.399(2) yes
C35 H351 . 0.935 no
C36 C39 . 1.505(2) yes
C37 H371 . 0.945 no
C37 H372 . 0.934 no
C37 H373 . 0.955 no
C38 H381 . 0.952 no
C38 H382 . 0.944 no
C38 H383 . 0.955 no
C39 H391 . 0.977 no
C39 H392 . 0.967 no
C39 H393 . 0.970 no
C40 C41 . 1.533(2) yes
C40 C42 . 1.532(2) yes
C40 H401 . 0.973 no
C41 H411 . 0.968 no
C41 H412 . 0.961 no
C41 H413 . 0.960 no
C42 H421 . 0.959 no
C42 H422 . 0.973 no
C42 H423 . 0.970 no
C43 C44 . 1.539(2) yes
C43 C45 . 1.540(2) yes
C43 H431 . 0.978 no
C44 H441 . 0.957 no
C44 H442 . 0.981 no
C44 H443 . 0.958 no
C45 H451 . 0.942 no
C45 H452 . 0.966 no
C45 H453 . 0.960 no
C46 C47 . 1.458(2) yes
C46 H461 . 0.98(2) no
C47 C48 . 1.485(2) yes
C47 H471 . 0.99(2) no
C48 C49 . 1.398(2) yes
C48 C53 . 1.399(2) yes
C49 C50 . 1.388(2) yes
C49 H491 . 0.927 no
C50 C51 . 1.386(3) yes
C50 H501 . 0.940 no
C51 C52 . 1.383(3) yes
C51 H511 . 0.942 no
C52 C53 . 1.391(3) yes
C52 H521 . 0.942 no
C53 H531 . 0.938 no
C54 C55 . 1.394(2) yes
C54 C59 . 1.407(2) yes
C55 C56 . 1.392(2) yes
C55 H551 . 0.936 no
C56 C57 . 1.383(3) yes
C56 H561 . 0.958 no
C57 C58 . 1.389(3) yes
C57 H571 . 0.943 no
C58 C59 . 1.388(2) yes
C58 H581 . 0.936 no
C59 H591 . 0.940 no
C60 C61 . 1.402(2) yes
C60 C65 . 1.402(2) yes
C61 C62 . 1.396(2) yes
C61 H611 . 0.939 no
C62 C63 . 1.381(3) yes
C62 H621 . 0.937 no
C63 C64 . 1.388(3) yes
C63 H631 . 0.919 no
C64 C65 . 1.392(2) yes
C64 H641 . 0.936 no
C65 H651 . 0.943 no
C66 C67 . 1.398(2) yes
C66 C71 . 1.396(2) yes
C67 C68 . 1.393(2) yes
C67 H671 . 0.930 no
C68 C69 . 1.381(3) yes
C68 H681 . 0.935 no
C69 C70 . 1.380(3) yes
C69 H691 . 0.927 no
C70 C71 . 1.395(2) yes
C70 H701 . 0.943 no
C71 H711 . 0.927 no
C72 C73 . 1.469(5) yes
C72 H721 . 0.950 no
C72 H722 . 0.950 no
C72 H723 . 0.950 no
C73 C74 . 1.582(5) yes
C73 H731 . 0.981 no
C73 H732 . 0.993 no
C74 C75 . 1.491(4) yes
C74 H741 . 1.035 no
C74 H742 . 0.965 no
C75 C76 . 1.555(5) yes
C75 H751 . 1.049 no
C75 H752 . 1.036 no
C76 H761 . 0.950 no
C76 H762 . 0.950 no
C76 H763 . 0.950 no
C77 C80 2_566 1.403(10) yes
C77 C78 . 1.397(11) yes
C77 H771 . 0.950 no
C77 H772 . 0.950 no
C77 H773 . 0.950 no
C77 H774 . 0.950 no
C77 H775 . 0.942 no
C77 H776 . 0.944 no
C78 H781 2_566 0.980 no
C78 H782 2_566 0.955 no
C78 C80 2_566 1.169(11) yes
C78 C79 . 1.432(11) yes
C79 H792 2_566 0.968 no
C79 H791 2_566 0.966 no
C79 C80 2_566 1.383(9) yes
C79 C80 . 1.383(9) yes
C79 H791 . 0.966 no
C79 H792 . 0.968 no
C80 H801 . 0.954 no
C80 H802 . 0.964 no
