#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101642.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_4101642
loop_
_publ_author_name
'Greenwood, Bennett P.'
'Rowe, Gerard T.'
'Chen, Chun-Hsing'
'Foxman, Bruce M.'
'Thomas, Christine M.'
_publ_section_title
;
 Metal-metal multiple bonds in early/late heterobimetallics support
 unusual trigonal monopyramidal geometries at both Zr and Co.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              44
_journal_page_last               45
_journal_paper_doi               10.1021/ja909310t
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C100 H171 Co2 N6 O2.50 P6 Zr2'
_chemical_formula_sum            'C100 H171 Co2 N6 O2.5 P6 Zr2'
_chemical_formula_weight         1983.65
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-12-03
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90
_cell_angle_beta                 92.592(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9572(5)
_cell_length_b                   21.3291(8)
_cell_length_c                   40.2240(15)
_cell_measurement_reflns_used    7622
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     10248.1(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_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  0.091
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            75608
_diffrn_reflns_theta_full        23.817
_diffrn_reflns_theta_max         23.817
_diffrn_reflns_theta_min         1.392
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker AXS, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             4228
_exptl_crystal_size_max          0.599
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0036
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         15758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.0089436
_refine_ls_shift/su_mean         0.0006489
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 5.91P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0853
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0853
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              45
_reflns_limit_l_min              0
_reflns_number_gt                10865
_reflns_number_total             15758
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.34
_oxford_diffrn_Wilson_scale      477.30
_oxford_refine_ls_r_factor_ref   0.0777
_oxford_refine_ls_scale          0.048761(3)
_oxford_reflns_number_all        15758
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'CMT28_0m in P2(1)/c'
_cod_data_source_file            ja909310t_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C100 H171 Co2 N6 O2.50 P6 Zr2'
_cod_database_code               4101642
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Zr1 Zr 0.73686(3) 0.312097(17) 0.204309(8) 0.0137 1.0000 Uani . . . . . . .
Zr2 Zr 0.30504(3) 0.278888(18) 0.437851(8) 0.0167 1.0000 Uani . . . . . . .
Co1 Co 0.58582(4) 0.30956(2) 0.173383(11) 0.0146 1.0000 Uani . . . . . . .
Co2 Co 0.32782(4) 0.37452(2) 0.452709(12) 0.0188 1.0000 Uani . . . . . . .
P1 P 0.56009(8) 0.22250(5) 0.20189(2) 0.0166 1.0000 Uani . . . . . . .
P2 P 0.56106(8) 0.40033(5) 0.19934(2) 0.0167 1.0000 Uani . . . . . . .
P3 P 0.71040(8) 0.30345(5) 0.13423(2) 0.0163 1.0000 Uani . . . . . . .
P4 P 0.50480(8) 0.34857(5) 0.44603(2) 0.0223 1.0000 Uani . . . . . . .
P5 P 0.22148(8) 0.39085(5) 0.40699(2) 0.0189 1.0000 Uani . . . . . . .
P6 P 0.24857(8) 0.33809(5) 0.49765(2) 0.0205 1.0000 Uani . . . . . . .
O1 O 0.9079(2) 0.32494(13) 0.23849(6) 0.0256 1.0000 Uani . . . . . . .
O2 O 0.2571(3) 0.17059(13) 0.41883(7) 0.0374 1.0000 Uani . . . . . . .
O3 O 0.5000 0.0000 0.5000 0.1247 1.0000 Uani S . . . . . .
N1 N 0.6858(2) 0.22045(14) 0.22292(7) 0.0154 1.0000 Uani . . . . . . .
N2 N 0.6705(2) 0.39615(14) 0.22750(7) 0.0164 1.0000 Uani . . . . . . .
N3 N 0.8274(2) 0.31877(14) 0.15810(7) 0.0152 1.0000 Uani . . . . . . .
N4 N 0.4875(2) 0.27068(14) 0.44027(7) 0.0186 1.0000 Uani . . . . . . .
N5 N 0.2221(2) 0.31692(14) 0.39246(7) 0.0188 1.0000 Uani . . . . . . .
N6 N 0.2143(2) 0.26602(15) 0.48341(7) 0.0191 1.0000 Uani . . . . . . .
C1 C 0.5373(3) 0.14944(18) 0.17701(9) 0.0226 1.0000 Uani . . . . . . .
C2 C 0.4348(3) 0.1562(2) 0.15276(10) 0.0339 1.0000 Uani . . . . . . .
C3 C 0.5319(3) 0.08575(19) 0.19458(10) 0.0321 1.0000 Uani . . . . . . .
C4 C 0.4487(3) 0.22142(19) 0.23313(9) 0.0203 1.0000 Uani . . . . . . .
C5 C 0.3332(3) 0.2356(2) 0.21652(10) 0.0358 1.0000 Uani . . . . . . .
C6 C 0.4414(3) 0.16519(19) 0.25671(10) 0.0304 1.0000 Uani . . . . . . .
C7 C 0.7302(3) 0.17524(17) 0.24629(9) 0.0178 1.0000 Uani . . . . . . .
C8 C 0.7886(3) 0.12253(18) 0.23582(9) 0.0193 1.0000 Uani . . . . . . .
C9 C 0.8114(3) 0.11073(18) 0.19997(9) 0.0265 1.0000 Uani . . . . . . .
C10 C 0.8285(3) 0.07902(19) 0.25937(10) 0.0253 1.0000 Uani . . . . . . .
C11 C 0.8166(3) 0.0873(2) 0.29327(10) 0.0267 1.0000 Uani . . . . . . .
C12 C 0.8648(3) 0.0402(2) 0.31856(11) 0.0403 1.0000 Uani . . . . . . .
C13 C 0.7646(3) 0.1412(2) 0.30340(9) 0.0265 1.0000 Uani . . . . . . .
C14 C 0.7215(3) 0.18518(19) 0.28084(9) 0.0234 1.0000 Uani . . . . . . .
C15 C 0.6657(3) 0.2420(2) 0.29434(9) 0.0295 1.0000 Uani . . . . . . .
C16 C 0.5791(3) 0.47497(18) 0.17558(9) 0.0220 1.0000 Uani . . . . . . .
C17 C 0.4966(3) 0.4812(2) 0.14570(9) 0.0291 1.0000 Uani . . . . . . .
C18 C 0.5846(3) 0.53755(19) 0.19438(10) 0.0300 1.0000 Uani . . . . . . .
C19 C 0.4272(3) 0.40937(19) 0.22107(9) 0.0233 1.0000 Uani . . . . . . .
C20 C 0.3263(3) 0.3985(2) 0.19699(9) 0.0340 1.0000 Uani . . . . . . .
C21 C 0.4097(3) 0.4690(2) 0.24154(10) 0.0347 1.0000 Uani . . . . . . .
C22 C 0.7106(3) 0.43826(17) 0.25308(9) 0.0174 1.0000 Uani . . . . . . .
C23 C 0.6695(3) 0.43614(18) 0.28551(9) 0.0184 1.0000 Uani . . . . . . .
C24 C 0.5775(3) 0.39344(19) 0.29547(9) 0.0246 1.0000 Uani . . . . . . .
C25 C 0.7174(3) 0.47551(18) 0.31016(9) 0.0223 1.0000 Uani . . . . . . .
C26 C 0.8044(3) 0.51614(18) 0.30452(9) 0.0231 1.0000 Uani . . . . . . .
C27 C 0.8531(3) 0.5579(2) 0.33198(10) 0.0333 1.0000 Uani . . . . . . .
C28 C 0.8455(3) 0.51648(18) 0.27286(9) 0.0224 1.0000 Uani . . . . . . .
C29 C 0.8015(3) 0.47821(18) 0.24759(9) 0.0197 1.0000 Uani . . . . . . .
C30 C 0.8547(3) 0.48037(19) 0.21437(9) 0.0256 1.0000 Uani . . . . . . .
C31 C 0.7388(3) 0.22733(19) 0.11299(9) 0.0230 1.0000 Uani . . . . . . .
C32 C 0.6359(3) 0.2005(2) 0.09372(10) 0.0324 1.0000 Uani . . . . . . .
C33 C 0.8416(3) 0.2201(2) 0.09184(10) 0.0342 1.0000 Uani . . . . . . .
C34 C 0.6857(3) 0.36104(19) 0.09995(8) 0.0198 1.0000 Uani . . . . . . .
C35 C 0.5651(3) 0.3539(2) 0.08574(9) 0.0284 1.0000 Uani . . . . . . .
C36 C 0.7666(3) 0.3629(2) 0.07161(9) 0.0287 1.0000 Uani . . . . . . .
C37 C 0.9391(3) 0.32841(18) 0.14834(8) 0.0161 1.0000 Uani . . . . . . .
C38 C 1.0201(3) 0.28063(19) 0.15244(9) 0.0210 1.0000 Uani . . . . . . .
C39 C 0.9922(3) 0.22033(19) 0.16905(10) 0.0304 1.0000 Uani . . . . . . .
C40 C 1.1274(3) 0.29017(19) 0.14148(9) 0.0242 1.0000 Uani . . . . . . .
C41 C 1.1600(3) 0.3457(2) 0.12717(9) 0.0243 1.0000 Uani . . . . . . .
C42 C 1.2750(3) 0.3540(2) 0.11349(10) 0.0363 1.0000 Uani . . . . . . .
C43 C 1.0827(3) 0.39393(19) 0.12574(8) 0.0199 1.0000 Uani . . . . . . .
C44 C 0.9734(3) 0.38680(18) 0.13607(8) 0.0179 1.0000 Uani . . . . . . .
C45 C 0.8981(3) 0.44273(18) 0.13427(9) 0.0238 1.0000 Uani . . . . . . .
C46 C 1.0248(3) 0.3345(2) 0.23245(10) 0.0311 1.0000 Uani . . . . . . .
C47 C 1.0655(3) 0.3802(2) 0.25907(9) 0.0358 1.0000 Uani . . . . . . .
C48 C 0.9941(3) 0.3656(2) 0.28868(9) 0.0307 1.0000 Uani . . . . . . .
C49 C 0.9008(3) 0.3233(2) 0.27448(9) 0.0322 1.0000 Uani . . . . . . .
C50 C 0.5995(3) 0.3666(2) 0.48305(10) 0.0295 1.0000 Uani . . . . . . .
C51 C 0.7252(3) 0.3509(2) 0.48207(11) 0.0422 1.0000 Uani . . . . . . .
C52 C 0.5851(4) 0.4349(2) 0.49292(11) 0.0408 1.0000 Uani . . . . . . .
C53 C 0.5793(3) 0.3775(2) 0.40894(10) 0.0292 1.0000 Uani . . . . . . .
C54 C 0.6922(3) 0.3481(2) 0.40125(10) 0.0402 1.0000 Uani . . . . . . .
C55 C 0.5879(4) 0.4490(2) 0.40878(11) 0.0451 1.0000 Uani . . . . . . .
C56 C 0.5657(3) 0.2218(2) 0.43459(9) 0.0234 1.0000 Uani . . . . . . .
C57 C 0.5773(3) 0.1977(2) 0.40218(9) 0.0275 1.0000 Uani . . . . . . .
C58 C 0.5167(3) 0.2272(2) 0.37257(9) 0.0337 1.0000 Uani . . . . . . .
C59 C 0.6496(4) 0.1482(2) 0.39707(11) 0.0436 1.0000 Uani . . . . . . .
C60 C 0.7115(4) 0.1203(3) 0.42286(12) 0.0513 1.0000 Uani . . . . . . .
C61 C 0.7870(5) 0.0647(3) 0.41623(14) 0.0964 1.0000 Uani . . . . . . .
C62 C 0.6978(4) 0.1429(2) 0.45416(11) 0.0429 1.0000 Uani . . . . . . .
C63 C 0.6253(3) 0.1922(2) 0.46117(9) 0.0270 1.0000 Uani . . . . . . .
C64 C 0.6111(3) 0.2096(2) 0.49696(9) 0.0343 1.0000 Uani . . . . . . .
C65 C 0.0714(3) 0.41325(19) 0.40956(9) 0.0242 1.0000 Uani . . . . . . .
C66 C 0.0546(4) 0.4767(2) 0.42607(10) 0.0398 1.0000 Uani . . . . . . .
C67 C -0.0049(3) 0.4091(2) 0.37777(9) 0.0304 1.0000 Uani . . . . . . .
C68 C 0.2799(3) 0.44668(19) 0.37657(9) 0.0258 1.0000 Uani . . . . . . .
C69 C 0.3036(4) 0.5111(2) 0.39255(11) 0.0422 1.0000 Uani . . . . . . .
C70 C 0.2186(3) 0.4552(2) 0.34260(9) 0.0342 1.0000 Uani . . . . . . .
C71 C 0.1784(3) 0.28608(18) 0.36266(8) 0.0178 1.0000 Uani . . . . . . .
C72 C 0.0783(3) 0.25083(19) 0.36331(9) 0.0222 1.0000 Uani . . . . . . .
C73 C 0.0086(3) 0.2508(2) 0.39344(10) 0.0347 1.0000 Uani . . . . . . .
C74 C 0.0463(3) 0.21394(19) 0.33645(9) 0.0277 1.0000 Uani . . . . . . .
C75 C 0.1074(3) 0.21026(19) 0.30785(9) 0.0252 1.0000 Uani . . . . . . .
C76 C 0.0736(4) 0.1685(2) 0.27901(10) 0.0358 1.0000 Uani . . . . . . .
C77 C 0.2038(3) 0.24626(18) 0.30730(9) 0.0215 1.0000 Uani . . . . . . .
C78 C 0.2401(3) 0.28453(17) 0.33366(9) 0.0163 1.0000 Uani . . . . . . .
C79 C 0.3466(3) 0.32039(19) 0.32938(9) 0.0248 1.0000 Uani . . . . . . .
C80 C 0.3354(3) 0.32703(19) 0.53704(9) 0.0256 1.0000 Uani . . . . . . .
C81 C 0.2874(4) 0.2875(2) 0.56504(9) 0.0364 1.0000 Uani . . . . . . .
C82 C 0.3808(4) 0.3890(2) 0.55162(10) 0.0351 1.0000 Uani . . . . . . .
C83 C 0.1233(3) 0.38355(19) 0.50964(9) 0.0243 1.0000 Uani . . . . . . .
C84 C 0.0593(3) 0.3621(2) 0.53996(9) 0.0377 1.0000 Uani . . . . . . .
C85 C 0.1533(3) 0.4523(2) 0.51271(10) 0.0311 1.0000 Uani . . . . . . .
C86 C 0.1594(3) 0.21451(19) 0.49832(8) 0.0206 1.0000 Uani . . . . . . .
C87 C 0.2231(3) 0.16324(19) 0.51118(9) 0.0234 1.0000 Uani . . . . . . .
C88 C 0.3478(3) 0.1642(2) 0.51096(10) 0.0321 1.0000 Uani . . . . . . .
C89 C 0.1692(3) 0.1113(2) 0.52357(9) 0.0279 1.0000 Uani . . . . . . .
C90 C 0.0531(3) 0.10550(19) 0.52316(9) 0.0254 1.0000 Uani . . . . . . .
C91 C -0.0027(4) 0.0491(2) 0.53705(10) 0.0351 1.0000 Uani . . . . . . .
C92 C -0.0070(3) 0.1558(2) 0.50976(9) 0.0276 1.0000 Uani . . . . . . .
C93 C 0.0422(3) 0.20873(18) 0.49718(9) 0.0224 1.0000 Uani . . . . . . .
C94 C -0.0340(3) 0.2576(2) 0.48080(10) 0.0310 1.0000 Uani . . . . . . .
C95 C 0.2948(4) 0.1427(2) 0.38784(11) 0.0466 1.0000 Uani . . . . . . .
C96 C 0.2224(4) 0.0849(2) 0.38075(12) 0.0533 1.0000 Uani . . . . . . .
C97 C 0.1233(4) 0.0936(3) 0.40262(12) 0.0596 1.0000 Uani . . . . . . .
C98 C 0.1741(5) 0.1284(3) 0.43155(12) 0.0588 1.0000 Uani . . . . . . .
C99 C 0.4412(11) 0.0292(4) 0.4466(2) 0.1878 1.0000 Uani . . . . . . .
C100 C 0.4173(16) -0.0004(7) 0.4778(4) 0.1023 0.5000 Uani . . . . . . .
C101 C 0.4771(18) -0.0181(7) 0.5311(3) 0.1023 0.5000 Uani . . . . . . .
H11 H 0.6034 0.1480 0.1633 0.0262 1.0000 Uiso R . . . . . .
H21 H 0.3663 0.1501 0.1642 0.0506 1.0000 Uiso R . . . . . .
H22 H 0.4402 0.1261 0.1347 0.0510 1.0000 Uiso R . . . . . .
H23 H 0.4340 0.1972 0.1431 0.0508 1.0000 Uiso R . . . . . .
H31 H 0.5439 0.0517 0.1794 0.0484 1.0000 Uiso R . . . . . .
H32 H 0.5846 0.0833 0.2136 0.0487 1.0000 Uiso R . . . . . .
H33 H 0.4575 0.0818 0.2024 0.0478 1.0000 Uiso R . . . . . .
H41 H 0.4696 0.2574 0.2470 0.0243 1.0000 Uiso R . . . . . .
H51 H 0.2875 0.2543 0.2333 0.0537 1.0000 Uiso R . . . . . .
H52 H 0.3371 0.2647 0.1984 0.0539 1.0000 Uiso R . . . . . .
H53 H 0.2988 0.1980 0.2087 0.0539 1.0000 Uiso R . . . . . .
H61 H 0.3994 0.1329 0.2458 0.0455 1.0000 Uiso R . . . . . .
H62 H 0.5144 0.1490 0.2632 0.0460 1.0000 Uiso R . . . . . .
H63 H 0.4034 0.1772 0.2759 0.0459 1.0000 Uiso R . . . . . .
H91 H 0.8884 0.1004 0.1973 0.0387 1.0000 Uiso R . . . . . .
H92 H 0.7672 0.0769 0.1911 0.0390 1.0000 Uiso R . . . . . .
H93 H 0.7944 0.1467 0.1868 0.0382 1.0000 Uiso R . . . . . .
H101 H 0.8637 0.0437 0.2513 0.0300 1.0000 Uiso R . . . . . .
H121 H 0.8800 0.0013 0.3078 0.0614 1.0000 Uiso R . . . . . .
H122 H 0.9333 0.0560 0.3290 0.0611 1.0000 Uiso R . . . . . .
H123 H 0.8131 0.0320 0.3350 0.0610 1.0000 Uiso R . . . . . .
H131 H 0.7571 0.1487 0.3261 0.0316 1.0000 Uiso R . . . . . .
H151 H 0.6707 0.2766 0.2794 0.0438 1.0000 Uiso R . . . . . .
H152 H 0.7023 0.2543 0.3152 0.0434 1.0000 Uiso R . . . . . .
H153 H 0.5870 0.2335 0.2974 0.0440 1.0000 Uiso R . . . . . .
H161 H 0.6526 0.4695 0.1665 0.0266 1.0000 Uiso R . . . . . .
H171 H 0.4250 0.4936 0.1534 0.0442 1.0000 Uiso R . . . . . .
H172 H 0.5227 0.5125 0.1306 0.0436 1.0000 Uiso R . . . . . .
H173 H 0.4913 0.4416 0.1342 0.0434 1.0000 Uiso R . . . . . .
H181 H 0.5099 0.5527 0.1986 0.0446 1.0000 Uiso R . . . . . .
H182 H 0.6215 0.5690 0.1819 0.0446 1.0000 Uiso R . . . . . .
H183 H 0.6242 0.5314 0.2154 0.0445 1.0000 Uiso R . . . . . .
H191 H 0.4293 0.3742 0.2365 0.0274 1.0000 Uiso R . . . . . .
H201 H 0.3137 0.4358 0.1840 0.0502 1.0000 Uiso R . . . . . .
H202 H 0.2605 0.3901 0.2089 0.0507 1.0000 Uiso R . . . . . .
H203 H 0.3394 0.3645 0.1821 0.0510 1.0000 Uiso R . . . . . .
H211 H 0.3577 0.4606 0.2583 0.0519 1.0000 Uiso R . . . . . .
H212 H 0.3807 0.5027 0.2276 0.0519 1.0000 Uiso R . . . . . .
H213 H 0.4797 0.4822 0.2526 0.0517 1.0000 Uiso R . . . . . .
H241 H 0.5545 0.3656 0.2775 0.0369 1.0000 Uiso R . . . . . .
H242 H 0.5127 0.4160 0.3020 0.0372 1.0000 Uiso R . . . . . .
H243 H 0.6028 0.3682 0.3144 0.0374 1.0000 Uiso R . . . . . .
H251 H 0.6885 0.4746 0.3316 0.0268 1.0000 Uiso R . . . . . .
H271 H 0.8256 0.5473 0.3533 0.0510 1.0000 Uiso R . . . . . .
H272 H 0.9325 0.5548 0.3335 0.0518 1.0000 Uiso R . . . . . .
H273 H 0.8334 0.6010 0.3280 0.0516 1.0000 Uiso R . . . . . .
H281 H 0.9039 0.5432 0.2679 0.0260 1.0000 Uiso R . . . . . .
H301 H 0.8654 0.4388 0.2068 0.0391 1.0000 Uiso R . . . . . .
H302 H 0.9252 0.5011 0.2158 0.0390 1.0000 Uiso R . . . . . .
H303 H 0.8076 0.5023 0.1981 0.0390 1.0000 Uiso R . . . . . .
H311 H 0.7507 0.1991 0.1321 0.0273 1.0000 Uiso R . . . . . .
H321 H 0.5682 0.2070 0.1047 0.0484 1.0000 Uiso R . . . . . .
H322 H 0.6449 0.1566 0.0901 0.0486 1.0000 Uiso R . . . . . .
H323 H 0.6271 0.2193 0.0722 0.0481 1.0000 Uiso R . . . . . .
H331 H 0.9068 0.2406 0.1016 0.0509 1.0000 Uiso R . . . . . .
H332 H 0.8597 0.1766 0.0895 0.0507 1.0000 Uiso R . . . . . .
H333 H 0.8262 0.2378 0.0701 0.0506 1.0000 Uiso R . . . . . .
H341 H 0.6886 0.4020 0.1103 0.0235 1.0000 Uiso R . . . . . .
H351 H 0.5147 0.3507 0.1035 0.0432 1.0000 Uiso R . . . . . .
H352 H 0.5447 0.3901 0.0728 0.0427 1.0000 Uiso R . . . . . .
H353 H 0.5590 0.3167 0.0720 0.0427 1.0000 Uiso R . . . . . .
H361 H 0.8436 0.3636 0.0795 0.0423 1.0000 Uiso R . . . . . .
H362 H 0.7529 0.4000 0.0585 0.0428 1.0000 Uiso R . . . . . .
H363 H 0.7555 0.3259 0.0581 0.0420 1.0000 Uiso R . . . . . .
H391 H 1.0583 0.1989 0.1762 0.0460 1.0000 Uiso R . . . . . .
H392 H 0.9473 0.2274 0.1876 0.0461 1.0000 Uiso R . . . . . .
H393 H 0.9505 0.1938 0.1540 0.0457 1.0000 Uiso R . . . . . .
H401 H 1.1787 0.2572 0.1437 0.0288 1.0000 Uiso R . . . . . .
H421 H 1.3258 0.3254 0.1246 0.0546 1.0000 Uiso R . . . . . .
H422 H 1.2716 0.3448 0.0904 0.0539 1.0000 Uiso R . . . . . .
H423 H 1.3012 0.3960 0.1167 0.0536 1.0000 Uiso R . . . . . .
H431 H 1.1047 0.4329 0.1177 0.0237 1.0000 Uiso R . . . . . .
H451 H 0.8331 0.4341 0.1471 0.0352 1.0000 Uiso R . . . . . .
H452 H 0.8748 0.4524 0.1123 0.0352 1.0000 Uiso R . . . . . .
H453 H 0.9370 0.4773 0.1440 0.0354 1.0000 Uiso R . . . . . .
H461 H 1.0661 0.2942 0.2347 0.0370 1.0000 Uiso R . . . . . .
H462 H 1.0332 0.3524 0.2103 0.0366 1.0000 Uiso R . . . . . .
H471 H 1.1437 0.3750 0.2650 0.0433 1.0000 Uiso R . . . . . .
H472 H 1.0531 0.4229 0.2519 0.0429 1.0000 Uiso R . . . . . .
H481 H 1.0375 0.3439 0.3065 0.0364 1.0000 Uiso R . . . . . .
H482 H 0.9631 0.4038 0.2972 0.0370 1.0000 Uiso R . . . . . .
H491 H 0.9095 0.2798 0.2826 0.0378 1.0000 Uiso R . . . . . .
H492 H 0.8282 0.3392 0.2802 0.0382 1.0000 Uiso R . . . . . .
H501 H 0.5699 0.3414 0.5012 0.0356 1.0000 Uiso R . . . . . .
H511 H 0.7349 0.3103 0.4724 0.0624 1.0000 Uiso R . . . . . .
H512 H 0.7600 0.3822 0.4691 0.0631 1.0000 Uiso R . . . . . .
H513 H 0.7579 0.3510 0.5046 0.0631 1.0000 Uiso R . . . . . .
H521 H 0.5072 0.4464 0.4907 0.0604 1.0000 Uiso R . . . . . .
H522 H 0.6108 0.4401 0.5157 0.0608 1.0000 Uiso R . . . . . .
H523 H 0.6274 0.4623 0.4790 0.0606 1.0000 Uiso R . . . . . .
H531 H 0.5269 0.3671 0.3902 0.0349 1.0000 Uiso R . . . . . .
H541 H 0.7068 0.3557 0.3784 0.0592 1.0000 Uiso R . . . . . .
H542 H 0.6932 0.3034 0.4048 0.0594 1.0000 Uiso R . . . . . .
H543 H 0.7511 0.3668 0.4147 0.0594 1.0000 Uiso R . . . . . .
H551 H 0.6032 0.4622 0.3866 0.0675 1.0000 Uiso R . . . . . .
H552 H 0.6486 0.4628 0.4242 0.0677 1.0000 Uiso R . . . . . .
H553 H 0.5183 0.4670 0.4155 0.0678 1.0000 Uiso R . . . . . .
H581 H 0.5075 0.1975 0.3547 0.0496 1.0000 Uiso R . . . . . .
H582 H 0.4434 0.2409 0.3787 0.0494 1.0000 Uiso R . . . . . .
H583 H 0.5593 0.2631 0.3658 0.0494 1.0000 Uiso R . . . . . .
H591 H 0.6564 0.1330 0.3754 0.0520 1.0000 Uiso R . . . . . .
H611 H 0.7816 0.0525 0.3935 0.1423 1.0000 Uiso R . . . . . .
H612 H 0.8630 0.0775 0.4221 0.1421 1.0000 Uiso R . . . . . .
H613 H 0.7669 0.0309 0.4302 0.1423 1.0000 Uiso R . . . . . .
H621 H 0.7401 0.1252 0.4719 0.0511 1.0000 Uiso R . . . . . .
H641 H 0.5475 0.2370 0.4989 0.0516 1.0000 Uiso R . . . . . .
H642 H 0.5980 0.1720 0.5092 0.0519 1.0000 Uiso R . . . . . .
H643 H 0.6777 0.2307 0.5063 0.0519 1.0000 Uiso R . . . . . .
H651 H 0.0405 0.3817 0.4246 0.0282 1.0000 Uiso R . . . . . .
H661 H 0.0693 0.5105 0.4108 0.0600 1.0000 Uiso R . . . . . .
H662 H -0.0218 0.4812 0.4323 0.0600 1.0000 Uiso R . . . . . .
H663 H 0.1041 0.4815 0.4455 0.0600 1.0000 Uiso R . . . . . .
H671 H -0.0824 0.4084 0.3836 0.0461 1.0000 Uiso R . . . . . .
H672 H 0.0112 0.3710 0.3651 0.0455 1.0000 Uiso R . . . . . .
H673 H 0.0069 0.4457 0.3642 0.0460 1.0000 Uiso R . . . . . .
H681 H 0.3533 0.4276 0.3724 0.0312 1.0000 Uiso R . . . . . .
H691 H 0.3310 0.5066 0.4149 0.0631 1.0000 Uiso R . . . . . .
H692 H 0.2360 0.5358 0.3931 0.0627 1.0000 Uiso R . . . . . .
H693 H 0.3596 0.5336 0.3806 0.0622 1.0000 Uiso R . . . . . .
H701 H 0.1880 0.4157 0.3342 0.0503 1.0000 Uiso R . . . . . .
H702 H 0.1574 0.4848 0.3441 0.0510 1.0000 Uiso R . . . . . .
H703 H 0.2695 0.4708 0.3267 0.0506 1.0000 Uiso R . . . . . .
H731 H 0.0539 0.2446 0.4135 0.0526 1.0000 Uiso R . . . . . .
H732 H -0.0476 0.2181 0.3921 0.0518 1.0000 Uiso R . . . . . .
H733 H -0.0297 0.2909 0.3955 0.0521 1.0000 Uiso R . . . . . .
H741 H -0.0177 0.1903 0.3374 0.0343 1.0000 Uiso R . . . . . .
H761 H -0.0005 0.1772 0.2712 0.0554 1.0000 Uiso R . . . . . .
H762 H 0.1208 0.1725 0.2606 0.0549 1.0000 Uiso R . . . . . .
H763 H 0.0758 0.1254 0.2859 0.0552 1.0000 Uiso R . . . . . .
H771 H 0.2462 0.2447 0.2882 0.0252 1.0000 Uiso R . . . . . .
H791 H 0.4016 0.2940 0.3189 0.0365 1.0000 Uiso R . . . . . .
H792 H 0.3330 0.3563 0.3153 0.0365 1.0000 Uiso R . . . . . .
H793 H 0.3797 0.3345 0.3504 0.0363 1.0000 Uiso R . . . . . .
H801 H 0.3999 0.3037 0.5295 0.0306 1.0000 Uiso R . . . . . .
H811 H 0.3480 0.2724 0.5800 0.0545 1.0000 Uiso R . . . . . .
H812 H 0.2435 0.2521 0.5566 0.0543 1.0000 Uiso R . . . . . .
H813 H 0.2398 0.3143 0.5775 0.0546 1.0000 Uiso R . . . . . .
H821 H 0.4439 0.3805 0.5673 0.0525 1.0000 Uiso R . . . . . .
H822 H 0.3220 0.4106 0.5629 0.0527 1.0000 Uiso R . . . . . .
H823 H 0.4055 0.4147 0.5337 0.0524 1.0000 Uiso R . . . . . .
H831 H 0.0722 0.3810 0.4901 0.0291 1.0000 Uiso R . . . . . .
H841 H 0.0991 0.3744 0.5606 0.0556 1.0000 Uiso R . . . . . .
H842 H -0.0145 0.3806 0.5395 0.0562 1.0000 Uiso R . . . . . .
H843 H 0.0511 0.3170 0.5398 0.0551 1.0000 Uiso R . . . . . .
H851 H 0.0870 0.4777 0.5106 0.0456 1.0000 Uiso R . . . . . .
H852 H 0.2001 0.4642 0.4948 0.0458 1.0000 Uiso R . . . . . .
H853 H 0.1934 0.4611 0.5341 0.0454 1.0000 Uiso R . . . . . .
H881 H 0.3763 0.1248 0.5182 0.0479 1.0000 Uiso R . . . . . .
H882 H 0.3710 0.1714 0.4891 0.0477 1.0000 Uiso R . . . . . .
H883 H 0.3788 0.1963 0.5252 0.0477 1.0000 Uiso R . . . . . .
H891 H 0.2123 0.0780 0.5325 0.0338 1.0000 Uiso R . . . . . .
H911 H -0.0782 0.0443 0.5283 0.0534 1.0000 Uiso R . . . . . .
H912 H -0.0040 0.0517 0.5606 0.0531 1.0000 Uiso R . . . . . .
H913 H 0.0365 0.0113 0.5321 0.0526 1.0000 Uiso R . . . . . .
H921 H -0.0844 0.1544 0.5087 0.0330 1.0000 Uiso R . . . . . .
H941 H -0.0954 0.2383 0.4674 0.0470 1.0000 Uiso R . . . . . .
H942 H -0.0667 0.2834 0.4974 0.0469 1.0000 Uiso R . . . . . .
H943 H 0.0079 0.2840 0.4661 0.0464 1.0000 Uiso R . . . . . .
H951 H 0.3757 0.1293 0.3916 0.0557 1.0000 Uiso R . . . . . .
H952 H 0.2886 0.1741 0.3694 0.0559 1.0000 Uiso R . . . . . .
H961 H 0.2001 0.0824 0.3566 0.0644 1.0000 Uiso R . . . . . .
H962 H 0.2662 0.0464 0.3878 0.0649 1.0000 Uiso R . . . . . .
H971 H 0.0625 0.1201 0.3903 0.0720 1.0000 Uiso R . . . . . .
H972 H 0.0915 0.0520 0.4098 0.0715 1.0000 Uiso R . . . . . .
H981 H 0.2146 0.0962 0.4460 0.0706 1.0000 Uiso R . . . . . .
H982 H 0.1160 0.1511 0.4434 0.0703 1.0000 Uiso R . . . . . .
H991 H 0.3757 0.0261 0.4324 0.2095 0.5000 Uiso R . . . . . .
H992 H 0.4593 0.0721 0.4502 0.2095 0.5000 Uiso R . . . . . .
H993 H 0.5016 0.0088 0.4365 0.2095 0.5000 Uiso R . . . . . .
H994 H 0.4703 0.0415 0.4260 0.2251 0.5000 Uiso R . . . . . .
H995 H 0.3950 0.0617 0.4545 0.2251 0.5000 Uiso R . . . . . .
H996 H 0.3982 -0.0080 0.4435 0.2251 0.5000 Uiso R . . . . . .
H1001 H 0.4006 -0.0437 0.4729 0.1481 0.5000 Uiso R . . . . . .
H1002 H 0.3668 0.0302 0.4868 0.1482 0.5000 Uiso R . . . . . .
H1011 H 0.4416 -0.0588 0.5288 0.1451 0.5000 Uiso R . . . . . .
H1012 H 0.4168 0.0112 0.5351 0.1452 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'
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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 . Zr1 . P1 . 50.19(2) yes
Co1 . Zr1 . P2 . 51.04(2) yes
P1 . Zr1 . P2 . 84.02(3) yes
Co1 . Zr1 . P3 . 50.77(2) yes
P1 . Zr1 . P3 . 82.69(3) yes
P2 . Zr1 . P3 . 85.61(3) yes
Co1 . Zr1 . O1 . 174.92(7) yes
P1 . Zr1 . O1 . 134.43(7) yes
P2 . Zr1 . O1 . 124.80(7) yes
P3 . Zr1 . O1 . 128.70(6) yes
Co1 . Zr1 . N1 . 86.31(7) yes
P1 . Zr1 . N1 . 36.38(7) yes
P2 . Zr1 . N1 . 113.67(8) yes
P3 . Zr1 . N1 . 105.20(7) yes
O1 . Zr1 . N1 . 98.49(10) yes
Co1 . Zr1 . N2 . 87.47(7) yes
P1 . Zr1 . N2 . 106.36(8) yes
P2 . Zr1 . N2 . 36.85(7) yes
P3 . Zr1 . N2 . 116.89(8) yes
O1 . Zr1 . N2 . 88.77(10) yes
Co1 . Zr1 . N3 . 86.85(7) yes
P1 . Zr1 . N3 . 114.06(8) yes
P2 . Zr1 . N3 . 106.90(8) yes
P3 . Zr1 . N3 . 36.71(7) yes
O1 . Zr1 . N3 . 92.13(9) yes
N1 . Zr1 . N2 . 118.29(11) yes
N1 . Zr1 . N3 . 120.17(11) yes
N2 . Zr1 . N3 . 120.66(11) yes
Co2 . Zr2 . P4 . 50.83(3) yes
Co2 . Zr2 . P5 . 50.27(2) yes
P4 . Zr2 . P5 . 83.55(3) yes
Co2 . Zr2 . P6 . 50.83(3) yes
P4 . Zr2 . P6 . 84.19(3) yes
P5 . Zr2 . P6 . 84.48(3) yes
Co2 . Zr2 . O2 . 173.77(7) yes
P4 . Zr2 . O2 . 134.94(7) yes
P5 . Zr2 . O2 . 124.84(7) yes
P6 . Zr2 . O2 . 127.96(7) yes
Co2 . Zr2 . N4 . 87.12(8) yes
P4 . Zr2 . N4 . 36.75(8) yes
P5 . Zr2 . N4 . 114.56(8) yes
P6 . Zr2 . N4 . 105.92(8) yes
O2 . Zr2 . N4 . 98.91(11) yes
Co2 . Zr2 . N5 . 85.81(8) yes
P4 . Zr2 . N5 . 104.52(8) yes
P5 . Zr2 . N5 . 36.06(8) yes
P6 . Zr2 . N5 . 115.28(8) yes
O2 . Zr2 . N5 . 89.89(10) yes
Co2 . Zr2 . N6 . 86.98(8) yes
P4 . Zr2 . N6 . 114.68(8) yes
P5 . Zr2 . N6 . 107.01(8) yes
P6 . Zr2 . N6 . 36.54(8) yes
O2 . Zr2 . N6 . 91.43(10) yes
N4 . Zr2 . N5 . 118.63(10) yes
N4 . Zr2 . N6 . 118.94(10) yes
N5 . Zr2 . N6 . 121.41(11) yes
Zr1 . Co1 . P1 . 81.59(3) yes
Zr1 . Co1 . P2 . 80.36(3) yes
P1 . Co1 . P2 . 117.56(4) yes
Zr1 . Co1 . P3 . 80.72(3) yes
P1 . Co1 . P3 . 115.60(4) yes
P2 . Co1 . P3 . 119.44(4) yes
Zr2 . Co2 . P4 . 80.69(3) yes
Zr2 . Co2 . P5 . 81.78(3) yes
P4 . Co2 . P5 . 117.01(4) yes
Zr2 . Co2 . P6 . 80.79(3) yes
P4 . Co2 . P6 . 117.17(4) yes
P5 . Co2 . P6 . 118.75(4) yes
Zr1 . P1 . Co1 . 48.22(2) yes
Zr1 . P1 . N1 . 50.13(10) yes
Co1 . P1 . N1 . 98.03(11) yes
Zr1 . P1 . C1 . 132.00(12) yes
Co1 . P1 . C1 . 116.34(12) yes
N1 . P1 . C1 . 110.59(16) yes
Zr1 . P1 . C4 . 122.32(13) yes
Co1 . P1 . C4 . 118.58(13) yes
N1 . P1 . C4 . 107.87(15) yes
C1 . P1 . C4 . 105.00(18) yes
Zr1 . P2 . Co1 . 48.60(2) yes
Zr1 . P2 . N2 . 50.73(10) yes
Co1 . P2 . N2 . 98.79(11) yes
Zr1 . P2 . C16 . 120.01(12) yes
Co1 . P2 . C16 . 118.61(12) yes
N2 . P2 . C16 . 106.41(16) yes
Zr1 . P2 . C19 . 133.38(13) yes
Co1 . P2 . C19 . 116.38(13) yes
N2 . P2 . C19 . 110.15(15) yes
C16 . P2 . C19 . 105.77(18) yes
Zr1 . P3 . Co1 . 48.51(2) yes
Zr1 . P3 . N3 . 50.92(9) yes
Co1 . P3 . N3 . 98.63(10) yes
Zr1 . P3 . C31 . 119.79(13) yes
Co1 . P3 . C31 . 121.06(12) yes
N3 . P3 . C31 . 105.30(15) yes
Zr1 . P3 . C34 . 134.63(13) yes
Co1 . P3 . C34 . 113.45(12) yes
N3 . P3 . C34 . 113.10(16) yes
C31 . P3 . C34 . 105.09(17) yes
Zr2 . P4 . Co2 . 48.48(3) yes
Zr2 . P4 . N4 . 50.78(10) yes
Co2 . P4 . N4 . 98.67(11) yes
Zr2 . P4 . C50 . 132.90(14) yes
Co2 . P4 . C50 . 113.55(13) yes
N4 . P4 . C50 . 112.19(17) yes
Zr2 . P4 . C53 . 120.72(13) yes
Co2 . P4 . C53 . 120.32(13) yes
N4 . P4 . C53 . 105.91(17) yes
C50 . P4 . C53 . 105.85(18) yes
Zr2 . P5 . Co2 . 47.96(2) yes
Zr2 . P5 . N5 . 50.13(10) yes
Co2 . P5 . N5 . 97.44(10) yes
Zr2 . P5 . C65 . 120.64(13) yes
Co2 . P5 . C65 . 120.79(12) yes
N5 . P5 . C65 . 106.21(16) yes
Zr2 . P5 . C68 . 133.32(13) yes
Co2 . P5 . C68 . 115.28(13) yes
N5 . P5 . C68 . 111.28(16) yes
C65 . P5 . C68 . 105.22(18) yes
Zr2 . P6 . Co2 . 48.38(2) yes
Zr2 . P6 . N6 . 50.69(10) yes
Co2 . P6 . N6 . 98.56(11) yes
Zr2 . P6 . C80 . 121.35(13) yes
Co2 . P6 . C80 . 119.56(13) yes
N6 . P6 . C80 . 106.86(16) yes
Zr2 . P6 . C83 . 132.68(12) yes
Co2 . P6 . C83 . 113.95(13) yes
N6 . P6 . C83 . 112.13(17) yes
C80 . P6 . C83 . 105.54(17) yes
Zr1 . O1 . C46 . 135.9(2) yes
Zr1 . O1 . C49 . 118.4(2) yes
C46 . O1 . C49 . 105.7(3) yes
Zr2 . O2 . C95 . 124.0(2) yes
Zr2 . O2 . C98 . 128.2(2) yes
C95 . O2 . C98 . 106.8(3) yes
C101 2_656 O3 . C100 2_656 117.0(9) yes
C101 2_656 O3 . C100 . 63.0(9) yes
C100 2_656 O3 . C100 . 179.991 yes
C101 2_656 O3 . C101 . 179.992 yes
C100 2_656 O3 . C101 . 63.0(9) yes
C100 . O3 . C101 . 117.0(9) yes
P1 . N1 . Zr1 . 93.49(13) yes
P1 . N1 . C7 . 129.8(2) yes
Zr1 . N1 . C7 . 136.5(2) yes
P2 . N2 . Zr1 . 92.41(12) yes
P2 . N2 . C22 . 132.1(2) yes
Zr1 . N2 . C22 . 134.8(2) yes
P3 . N3 . Zr1 . 92.37(12) yes
P3 . N3 . C37 . 129.3(2) yes
Zr1 . N3 . C37 . 138.3(2) yes
P4 . N4 . Zr2 . 92.47(13) yes
P4 . N4 . C56 . 131.6(3) yes
Zr2 . N4 . C56 . 135.4(2) yes
Zr2 . N5 . P5 . 93.82(13) yes
Zr2 . N5 . C71 . 131.0(2) yes
P5 . N5 . C71 . 135.1(2) yes
P6 . N6 . Zr2 . 92.76(14) yes
P6 . N6 . C86 . 132.0(2) yes
Zr2 . N6 . C86 . 134.7(2) yes
P1 . C1 . C2 . 110.8(3) yes
P1 . C1 . C3 . 120.0(3) yes
C2 . C1 . C3 . 109.0(3) yes
P1 . C1 . H11 . 103.1 no
C2 . C1 . H11 . 106.4 no
C3 . C1 . H11 . 106.4 no
C1 . C2 . H21 . 110.8 no
C1 . C2 . H22 . 109.5 no
H21 . C2 . H22 . 110.6 no
C1 . C2 . H23 . 109.6 no
H21 . C2 . H23 . 108.8 no
H22 . C2 . H23 . 107.6 no
C1 . C3 . H31 . 111.4 no
C1 . C3 . H32 . 111.8 no
H31 . C3 . H32 . 110.4 no
C1 . C3 . H33 . 106.7 no
H31 . C3 . H33 . 107.9 no
H32 . C3 . H33 . 108.3 no
P1 . C4 . C5 . 111.0(2) yes
P1 . C4 . C6 . 119.2(3) yes
C5 . C4 . C6 . 110.3(3) yes
P1 . C4 . H41 . 101.7 no
C5 . C4 . H41 . 107.2 no
C6 . C4 . H41 . 106.4 no
C4 . C5 . H51 . 107.6 no
C4 . C5 . H52 . 112.6 no
H51 . C5 . H52 . 108.1 no
C4 . C5 . H53 . 110.2 no
H51 . C5 . H53 . 109.1 no
H52 . C5 . H53 . 109.2 no
C4 . C6 . H61 . 109.1 no
C4 . C6 . H62 . 111.9 no
H61 . C6 . H62 . 108.6 no
C4 . C6 . H63 . 109.5 no
H61 . C6 . H63 . 108.0 no
H62 . C6 . H63 . 109.7 no
N1 . C7 . C8 . 121.3(3) yes
N1 . C7 . C14 . 120.2(3) yes
C8 . C7 . C14 . 118.4(3) yes
C7 . C8 . C9 . 122.6(3) yes
C7 . C8 . C10 . 119.4(3) yes
C9 . C8 . C10 . 118.0(3) yes
C8 . C9 . H91 . 111.2 no
C8 . C9 . H92 . 111.3 no
H91 . C9 . H92 . 107.7 no
C8 . C9 . H93 . 110.8 no
H91 . C9 . H93 . 108.0 no
H92 . C9 . H93 . 107.6 no
C8 . C10 . C11 . 122.4(4) yes
C8 . C10 . H101 . 116.6 no
C11 . C10 . H101 . 121.0 no
C10 . C11 . C12 . 121.3(4) yes
C10 . C11 . C13 . 117.6(4) yes
C12 . C11 . C13 . 121.0(4) yes
C11 . C12 . H121 . 110.1 no
C11 . C12 . H122 . 110.3 no
H121 . C12 . H122 . 108.9 no
C11 . C12 . H123 . 110.5 no
H121 . C12 . H123 . 107.6 no
H122 . C12 . H123 . 109.4 no
C11 . C13 . C14 . 122.0(4) yes
C11 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 118.4 no
C7 . C14 . C13 . 120.0(4) yes
C7 . C14 . C15 . 122.1(3) yes
C13 . C14 . C15 . 117.9(3) yes
C14 . C15 . H151 . 110.8 no
C14 . C15 . H152 . 110.1 no
H151 . C15 . H152 . 107.4 no
C14 . C15 . H153 . 110.2 no
H151 . C15 . H153 . 108.2 no
H152 . C15 . H153 . 110.0 no
P2 . C16 . C17 . 113.0(3) yes
P2 . C16 . C18 . 119.4(3) yes
C17 . C16 . C18 . 109.0(3) yes
P2 . C16 . H161 . 102.6 no
C17 . C16 . H161 . 106.0 no
C18 . C16 . H161 . 105.7 no
C16 . C17 . H171 . 108.8 no
C16 . C17 . H172 . 109.8 no
H171 . C17 . H172 . 109.3 no
C16 . C17 . H173 . 109.2 no
H171 . C17 . H173 . 110.9 no
H172 . C17 . H173 . 108.7 no
C16 . C18 . H181 . 110.9 no
C16 . C18 . H182 . 111.1 no
H181 . C18 . H182 . 107.9 no
C16 . C18 . H183 . 109.0 no
H181 . C18 . H183 . 108.2 no
H182 . C18 . H183 . 109.7 no
P2 . C19 . C20 . 110.8(3) yes
P2 . C19 . C21 . 118.5(3) yes
C20 . C19 . C21 . 110.0(3) yes
P2 . C19 . H191 . 102.8 no
C20 . C19 . H191 . 106.4 no
C21 . C19 . H191 . 107.3 no
C19 . C20 . H201 . 108.6 no
C19 . C20 . H202 . 110.7 no
H201 . C20 . H202 . 108.4 no
C19 . C20 . H203 . 111.3 no
H201 . C20 . H203 . 108.2 no
H202 . C20 . H203 . 109.6 no
C19 . C21 . H211 . 109.4 no
C19 . C21 . H212 . 111.0 no
H211 . C21 . H212 . 108.7 no
C19 . C21 . H213 . 110.5 no
H211 . C21 . H213 . 107.8 no
H212 . C21 . H213 . 109.4 no
N2 . C22 . C23 . 121.6(3) yes
N2 . C22 . C29 . 120.2(3) yes
C23 . C22 . C29 . 117.8(3) yes
C22 . C23 . C24 . 123.8(3) yes
C22 . C23 . C25 . 119.0(3) yes
C24 . C23 . C25 . 117.2(3) yes
C23 . C24 . H241 . 111.1 no
C23 . C24 . H242 . 112.4 no
H241 . C24 . H242 . 107.9 no
C23 . C24 . H243 . 109.9 no
H241 . C24 . H243 . 108.4 no
H242 . C24 . H243 . 106.9 no
C23 . C25 . C26 . 123.1(3) yes
C23 . C25 . H251 . 118.6 no
C26 . C25 . H251 . 118.3 no
C25 . C26 . C27 . 121.1(3) yes
C25 . C26 . C28 . 117.1(3) yes
C27 . C26 . C28 . 121.8(4) yes
C26 . C27 . H271 . 112.1 no
C26 . C27 . H272 . 110.9 no
H271 . C27 . H272 . 107.8 no
C26 . C27 . H273 . 111.0 no
H271 . C27 . H273 . 106.5 no
H272 . C27 . H273 . 108.3 no
C26 . C28 . C29 . 122.1(4) yes
C26 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 117.7 no
C22 . C29 . C28 . 120.7(3) yes
C22 . C29 . C30 . 121.2(3) yes
C28 . C29 . C30 . 118.1(3) yes
C29 . C30 . H301 . 109.0 no
C29 . C30 . H302 . 111.6 no
H301 . C30 . H302 . 108.8 no
C29 . C30 . H303 . 111.0 no
H301 . C30 . H303 . 108.6 no
H302 . C30 . H303 . 107.7 no
P3 . C31 . C32 . 113.4(3) yes
P3 . C31 . C33 . 120.4(3) yes
C32 . C31 . C33 . 109.0(3) yes
P3 . C31 . H311 . 101.4 no
C32 . C31 . H311 . 104.5 no
C33 . C31 . H311 . 106.3 no
C31 . C32 . H321 . 112.9 no
C31 . C32 . H322 . 110.5 no
H321 . C32 . H322 . 108.7 no
C31 . C32 . H323 . 110.6 no
H321 . C32 . H323 . 107.4 no
H322 . C32 . H323 . 106.5 no
C31 . C33 . H331 . 112.5 no
C31 . C33 . H332 . 109.9 no
H331 . C33 . H332 . 107.2 no
C31 . C33 . H333 . 109.9 no
H331 . C33 . H333 . 108.2 no
H332 . C33 . H333 . 109.0 no
P3 . C34 . C35 . 109.0(3) yes
P3 . C34 . C36 . 119.0(3) yes
C35 . C34 . C36 . 109.9(3) yes
P3 . C34 . H341 . 106.0 no
C35 . C34 . H341 . 105.4 no
C36 . C34 . H341 . 106.6 no
C34 . C35 . H351 . 110.0 no
C34 . C35 . H352 . 109.6 no
H351 . C35 . H352 . 108.0 no
C34 . C35 . H353 . 109.9 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.8 no
C34 . C36 . H361 . 112.5 no
C34 . C36 . H362 . 109.5 no
H361 . C36 . H362 . 107.8 no
C34 . C36 . H363 . 108.9 no
H361 . C36 . H363 . 107.8 no
H362 . C36 . H363 . 110.3 no
N3 . C37 . C38 . 120.7(3) yes
N3 . C37 . C44 . 121.1(3) yes
C38 . C37 . C44 . 118.1(3) yes
C37 . C38 . C39 . 120.5(3) yes
C37 . C38 . C40 . 119.7(4) yes
C39 . C38 . C40 . 119.7(3) yes
C38 . C39 . H391 . 110.6 no
C38 . C39 . H392 . 111.1 no
H391 . C39 . H392 . 109.3 no
C38 . C39 . H393 . 110.4 no
H391 . C39 . H393 . 108.2 no
H392 . C39 . H393 . 107.1 no
C38 . C40 . C41 . 122.6(4) yes
C38 . C40 . H401 . 118.0 no
C41 . C40 . H401 . 119.4 no
C40 . C41 . C42 . 121.9(4) yes
C40 . C41 . C43 . 117.1(3) yes
C42 . C41 . C43 . 121.0(4) yes
C41 . C42 . H421 . 108.9 no
C41 . C42 . H422 . 109.4 no
H421 . C42 . H422 . 108.8 no
C41 . C42 . H423 . 110.9 no
H421 . C42 . H423 . 109.6 no
H422 . C42 . H423 . 109.1 no
C41 . C43 . C44 . 122.6(4) yes
C41 . C43 . H431 . 118.5 no
C44 . C43 . H431 . 118.8 no
C37 . C44 . C43 . 119.5(3) yes
C37 . C44 . C45 . 122.5(3) yes
C43 . C44 . C45 . 117.9(3) yes
C44 . C45 . H451 . 108.5 no
C44 . C45 . H452 . 111.9 no
H451 . C45 . H452 . 109.5 no
C44 . C45 . H453 . 108.5 no
H451 . C45 . H453 . 108.5 no
H452 . C45 . H453 . 109.7 no
O1 . C46 . C47 . 104.8(3) yes
O1 . C46 . H461 . 110.0 no
C47 . C46 . H461 . 110.6 no
O1 . C46 . H462 . 110.4 no
C47 . C46 . H462 . 110.5 no
H461 . C46 . H462 . 110.4 no
C46 . C47 . C48 . 104.3(3) yes
C46 . C47 . H471 . 112.3 no
C48 . C47 . H471 . 110.8 no
C46 . C47 . H472 . 110.9 no
C48 . C47 . H472 . 110.0 no
H471 . C47 . H472 . 108.5 no
C47 . C48 . C49 . 104.7(3) yes
C47 . C48 . H481 . 111.6 no
C49 . C48 . H481 . 110.4 no
C47 . C48 . H482 . 109.9 no
C49 . C48 . H482 . 110.3 no
H481 . C48 . H482 . 109.8 no
C48 . C49 . O1 . 106.5(3) yes
C48 . C49 . H491 . 111.5 no
O1 . C49 . H491 . 110.1 no
C48 . C49 . H492 . 110.5 no
O1 . C49 . H492 . 108.8 no
H491 . C49 . H492 . 109.3 no
P4 . C50 . C51 . 119.4(3) yes
P4 . C50 . C52 . 109.4(3) yes
C51 . C50 . C52 . 109.6(3) yes
P4 . C50 . H501 . 104.6 no
C51 . C50 . H501 . 106.5 no
C52 . C50 . H501 . 106.3 no
C50 . C51 . H511 . 110.0 no
C50 . C51 . H512 . 108.2 no
H511 . C51 . H512 . 110.2 no
C50 . C51 . H513 . 109.2 no
H511 . C51 . H513 . 109.1 no
H512 . C51 . H513 . 110.1 no
C50 . C52 . H521 . 109.9 no
C50 . C52 . H522 . 108.9 no
H521 . C52 . H522 . 108.9 no
C50 . C52 . H523 . 111.0 no
H521 . C52 . H523 . 108.8 no
H522 . C52 . H523 . 109.2 no
P4 . C53 . C54 . 118.7(3) yes
P4 . C53 . C55 . 111.5(3) yes
C54 . C53 . C55 . 110.3(3) yes
P4 . C53 . H531 . 103.1 no
C54 . C53 . H531 . 106.8 no
C55 . C53 . H531 . 105.1 no
C53 . C54 . H541 . 109.0 no
C53 . C54 . H542 . 112.3 no
H541 . C54 . H542 . 108.0 no
C53 . C54 . H543 . 110.4 no
H541 . C54 . H543 . 108.1 no
H542 . C54 . H543 . 108.9 no
C53 . C55 . H551 . 108.1 no
C53 . C55 . H552 . 110.2 no
H551 . C55 . H552 . 109.5 no
C53 . C55 . H553 . 109.6 no
H551 . C55 . H553 . 110.3 no
H552 . C55 . H553 . 109.2 no
N4 . C56 . C57 . 120.4(3) yes
N4 . C56 . C63 . 121.3(3) yes
C57 . C56 . C63 . 118.1(4) yes
C56 . C57 . C58 . 120.9(4) yes
C56 . C57 . C59 . 120.1(4) yes
C58 . C57 . C59 . 118.9(4) yes
C57 . C58 . H581 . 110.5 no
C57 . C58 . H582 . 109.5 no
H581 . C58 . H582 . 108.3 no
C57 . C58 . H583 . 108.4 no
H581 . C58 . H583 . 110.8 no
H582 . C58 . H583 . 109.3 no
C57 . C59 . C60 . 122.3(4) yes
C57 . C59 . H591 . 118.8 no
C60 . C59 . H591 . 119.0 no
C59 . C60 . C61 . 120.4(4) yes
C59 . C60 . C62 . 117.2(4) yes
C61 . C60 . C62 . 122.3(4) yes
C60 . C61 . H611 . 111.5 no
C60 . C61 . H612 . 107.2 no
H611 . C61 . H612 . 109.6 no
C60 . C61 . H613 . 108.6 no
H611 . C61 . H613 . 110.7 no
H612 . C61 . H613 . 109.2 no
C60 . C62 . C63 . 123.6(4) yes
C60 . C62 . H621 . 118.5 no
C63 . C62 . H621 . 118.0 no
C56 . C63 . C62 . 118.7(4) yes
C56 . C63 . C64 . 122.8(4) yes
C62 . C63 . C64 . 118.4(4) yes
C63 . C64 . H641 . 110.5 no
C63 . C64 . H642 . 108.4 no
H641 . C64 . H642 . 108.5 no
C63 . C64 . H643 . 111.0 no
H641 . C64 . H643 . 108.8 no
H642 . C64 . H643 . 109.7 no
P5 . C65 . C66 . 113.5(3) yes
P5 . C65 . C67 . 118.4(3) yes
C66 . C65 . C67 . 109.1(3) yes
P5 . C65 . H651 . 104.3 no
C66 . C65 . H651 . 106.1 no
C67 . C65 . H651 . 104.2 no
C65 . C66 . H661 . 110.7 no
C65 . C66 . H662 . 110.3 no
H661 . C66 . H662 . 107.0 no
C65 . C66 . H663 . 111.1 no
H661 . C66 . H663 . 108.2 no
H662 . C66 . H663 . 109.6 no
C65 . C67 . H671 . 109.8 no
C65 . C67 . H672 . 110.8 no
H671 . C67 . H672 . 109.0 no
C65 . C67 . H673 . 109.0 no
H671 . C67 . H673 . 108.4 no
H672 . C67 . H673 . 109.8 no
P5 . C68 . C69 . 111.3(3) yes
P5 . C68 . C70 . 118.9(3) yes
C69 . C68 . C70 . 109.7(3) yes
P5 . C68 . H681 . 102.2 no
C69 . C68 . H681 . 106.9 no
C70 . C68 . H681 . 106.8 no
C68 . C69 . H691 . 110.7 no
C68 . C69 . H692 . 111.0 no
H691 . C69 . H692 . 106.7 no
C68 . C69 . H693 . 110.8 no
H691 . C69 . H693 . 107.6 no
H692 . C69 . H693 . 109.9 no
C68 . C70 . H701 . 111.3 no
C68 . C70 . H702 . 110.8 no
H701 . C70 . H702 . 108.2 no
C68 . C70 . H703 . 110.0 no
H701 . C70 . H703 . 107.9 no
H702 . C70 . H703 . 108.5 no
N5 . C71 . C72 . 120.1(3) yes
N5 . C71 . C78 . 121.0(3) yes
C72 . C71 . C78 . 118.5(3) yes
C71 . C72 . C73 . 121.1(3) yes
C71 . C72 . C74 . 119.6(3) yes
C73 . C72 . C74 . 119.2(3) yes
C72 . C73 . H731 . 111.4 no
C72 . C73 . H732 . 111.4 no
H731 . C73 . H732 . 108.2 no
C72 . C73 . H733 . 110.2 no
H731 . C73 . H733 . 107.4 no
H732 . C73 . H733 . 108.0 no
C72 . C74 . C75 . 122.9(4) yes
C72 . C74 . H741 . 118.9 no
C75 . C74 . H741 . 118.2 no
C74 . C75 . C76 . 122.6(4) yes
C74 . C75 . C77 . 116.7(3) yes
C76 . C75 . C77 . 120.7(4) yes
C75 . C76 . H761 . 110.8 no
C75 . C76 . H762 . 113.4 no
H761 . C76 . H762 . 107.6 no
C75 . C76 . H763 . 110.0 no
H761 . C76 . H763 . 107.4 no
H762 . C76 . H763 . 107.4 no
C75 . C77 . C78 . 122.9(3) yes
C75 . C77 . H771 . 118.2 no
C78 . C77 . H771 . 118.9 no
C71 . C78 . C77 . 119.2(3) yes
C71 . C78 . C79 . 124.1(3) yes
C77 . C78 . C79 . 116.6(3) yes
C78 . C79 . H791 . 110.4 no
C78 . C79 . H792 . 110.6 no
H791 . C79 . H792 . 107.5 no
C78 . C79 . H793 . 112.0 no
H791 . C79 . H793 . 107.5 no
H792 . C79 . H793 . 108.7 no
P6 . C80 . C81 . 118.6(3) yes
P6 . C80 . C82 . 112.9(3) yes
C81 . C80 . C82 . 109.2(3) yes
P6 . C80 . H801 . 102.5 no
C81 . C80 . H801 . 106.0 no
C82 . C80 . H801 . 106.6 no
C80 . C81 . H811 . 109.9 no
C80 . C81 . H812 . 112.6 no
H811 . C81 . H812 . 109.5 no
C80 . C81 . H813 . 107.7 no
H811 . C81 . H813 . 108.4 no
H812 . C81 . H813 . 108.6 no
C80 . C82 . H821 . 109.6 no
C80 . C82 . H822 . 109.7 no
H821 . C82 . H822 . 109.9 no
C80 . C82 . H823 . 108.6 no
H821 . C82 . H823 . 109.5 no
H822 . C82 . H823 . 109.6 no
P6 . C83 . C84 . 119.0(3) yes
P6 . C83 . C85 . 109.6(3) yes
C84 . C83 . C85 . 110.4(3) yes
P6 . C83 . H831 . 104.1 no
C84 . C83 . H831 . 107.7 no
C85 . C83 . H831 . 104.9 no
C83 . C84 . H841 . 110.6 no
C83 . C84 . H842 . 110.4 no
H841 . C84 . H842 . 108.6 no
C83 . C84 . H843 . 110.1 no
H841 . C84 . H843 . 108.7 no
H842 . C84 . H843 . 108.3 no
C83 . C85 . H851 . 110.3 no
C83 . C85 . H852 . 109.6 no
H851 . C85 . H852 . 106.8 no
C83 . C85 . H853 . 111.1 no
H851 . C85 . H853 . 109.8 no
H852 . C85 . H853 . 109.1 no
N6 . C86 . C87 . 119.8(3) yes
N6 . C86 . C93 . 122.1(3) yes
C87 . C86 . C93 . 117.6(4) yes
C86 . C87 . C88 . 120.6(4) yes
C86 . C87 . C89 . 119.8(4) yes
C88 . C87 . C89 . 119.7(4) yes
C87 . C88 . H881 . 109.4 no
C87 . C88 . H882 . 110.1 no
H881 . C88 . H882 . 108.1 no
C87 . C88 . H883 . 111.5 no
H881 . C88 . H883 . 109.1 no
H882 . C88 . H883 . 108.7 no
C87 . C89 . C90 . 123.1(4) yes
C87 . C89 . H891 . 119.1 no
C90 . C89 . H891 . 117.8 no
C89 . C90 . C91 . 121.9(4) yes
C89 . C90 . C92 . 115.8(4) yes
C91 . C90 . C92 . 122.3(4) yes
C90 . C91 . H911 . 112.2 no
C90 . C91 . H912 . 110.7 no
H911 . C91 . H912 . 108.4 no
C90 . C91 . H913 . 111.6 no
H911 . C91 . H913 . 107.1 no
H912 . C91 . H913 . 106.7 no
C90 . C92 . C93 . 123.6(4) yes
C90 . C92 . H921 . 119.6 no
C93 . C92 . H921 . 116.8 no
C86 . C93 . C92 . 120.1(4) yes
C86 . C93 . C94 . 122.2(4) yes
C92 . C93 . C94 . 117.7(4) yes
C93 . C94 . H941 . 111.8 no
C93 . C94 . H942 . 110.3 no
H941 . C94 . H942 . 107.6 no
C93 . C94 . H943 . 110.3 no
H941 . C94 . H943 . 107.6 no
H942 . C94 . H943 . 109.2 no
O2 . C95 . C96 . 106.9(4) yes
O2 . C95 . H951 . 108.4 no
C96 . C95 . H951 . 109.2 no
O2 . C95 . H952 . 110.1 no
C96 . C95 . H952 . 112.3 no
H951 . C95 . H952 . 109.8 no
C95 . C96 . C97 . 104.1(4) yes
C95 . C96 . H961 . 110.5 no
C97 . C96 . H961 . 112.9 no
C95 . C96 . H962 . 108.8 no
C97 . C96 . H962 . 110.3 no
H961 . C96 . H962 . 110.1 no
C96 . C97 . C98 . 102.3(4) yes
C96 . C97 . H971 . 110.0 no
C98 . C97 . H971 . 110.9 no
C96 . C97 . H972 . 111.8 no
C98 . C97 . H972 . 111.0 no
H971 . C97 . H972 . 110.6 no
C97 . C98 . O2 . 107.2(4) yes
C97 . C98 . H981 . 106.2 no
O2 . C98 . H981 . 107.9 no
C97 . C98 . H982 . 110.6 no
O2 . C98 . H982 . 112.0 no
H981 . C98 . H982 . 112.7 no
C101 2_656 C99 . C100 . 60.0(8) yes
C101 2_656 C99 . H991 . 164.2 no
C100 . C99 . H991 . 107.6 no
C101 2_656 C99 . H992 . 85.0 no
C100 . C99 . H992 . 109.9 no
H991 . C99 . H992 . 109.5 no
C101 2_656 C99 . H993 . 69.7 no
C100 . C99 . H993 . 110.9 no
H991 . C99 . H993 . 109.5 no
H992 . C99 . H993 . 109.5 no
C101 2_656 C99 . H994 . 110.6 no
C100 . C99 . H994 . 166.6 no
H991 . C99 . H994 . 79.6 no
H992 . C99 . H994 . 77.1 no
H993 . C99 . H994 . 55.7 no
C101 2_656 C99 . H995 . 109.1 no
C100 . C99 . H995 . 83.5 no
H991 . C99 . H995 . 77.1 no
H992 . C99 . H995 . 51.5 no
H993 . C99 . H995 . 160.4 no
C101 2_656 C99 . H996 . 108.6 no
C100 . C99 . H996 . 67.8 no
H991 . C99 . H996 . 55.8 no
H992 . C99 . H996 . 160.4 no
H993 . C99 . H996 . 88.8 no
H994 . C99 . H995 . 109.5 no
H994 . C99 . H996 . 109.5 no
H995 . C99 . H996 . 109.5 no
C99 . C100 . C101 2_656 55.4(12) yes
C99 . C100 . O3 . 114.8(16) yes
C101 2_656 C100 . O3 . 60.2(10) yes
C99 . C100 . H1001 . 106.7 no
C101 2_656 C100 . H1001 . 113.7 no
O3 . C100 . H1001 . 106.9 no
C99 . C100 . H1002 . 100.3 no
C101 2_656 C100 . H1002 . 119.7 no
O3 . C100 . H1002 . 102.0 no
H1001 . C100 . H1002 . 126.5 no
C100 2_656 C101 . O3 . 56.8(9) yes
C100 2_656 C101 . C99 2_656 64.6(14) yes
O3 . C101 . C99 2_656 120.4(17) yes
C100 2_656 C101 . H1011 . 129.0 no
O3 . C101 . H1011 . 105.9 no
C99 2_656 C101 . H1011 . 102.2 no
C100 2_656 C101 . H1012 . 123.4 no
O3 . C101 . H1012 . 98.7 no
C99 2_656 C101 . H1012 . 122.5 no
H1011 . C101 . H1012 . 105.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 . Co1 . 2.1468(6) yes
Zr1 . P1 . 2.8479(10) yes
Zr1 . P2 . 2.8217(10) yes
Zr1 . P3 . 2.8282(10) yes
Zr1 . O1 . 2.428(2) yes
Zr1 . N1 . 2.190(3) yes
Zr1 . N2 . 2.187(3) yes
Zr1 . N3 . 2.197(3) yes
Zr2 . Co2 . 2.1395(7) yes
Zr2 . P4 . 2.8198(11) yes
Zr2 . P5 . 2.8514(11) yes
Zr2 . P6 . 2.8253(10) yes
Zr2 . O2 . 2.492(3) yes
Zr2 . N4 . 2.187(3) yes
Zr2 . N5 . 2.193(3) yes
Zr2 . N6 . 2.189(3) yes
Co1 . P1 . 2.2113(11) yes
Co1 . P2 . 2.2256(11) yes
Co1 . P3 . 2.2199(10) yes
Co2 . P4 . 2.2154(11) yes
Co2 . P5 . 2.2156(10) yes
Co2 . P6 . 2.2190(11) yes
P1 . N1 . 1.692(3) yes
P1 . C1 . 1.865(4) yes
P1 . C4 . 1.872(3) yes
P2 . N2 . 1.694(3) yes
P2 . C16 . 1.874(4) yes
P2 . C19 . 1.868(4) yes
P3 . N3 . 1.692(3) yes
P3 . C31 . 1.873(4) yes
P3 . C34 . 1.860(4) yes
P4 . N4 . 1.689(3) yes
P4 . C50 . 1.870(4) yes
P4 . C53 . 1.877(4) yes
P5 . N5 . 1.682(3) yes
P5 . C65 . 1.864(4) yes
P5 . C68 . 1.865(4) yes
P6 . N6 . 1.684(3) yes
P6 . C80 . 1.870(4) yes
P6 . C83 . 1.866(4) yes
O1 . C46 . 1.444(4) yes
O1 . C49 . 1.454(4) yes
O2 . C95 . 1.470(5) yes
O2 . C98 . 1.450(5) yes
O3 . C101 2_656 1.350(14) yes
O3 . C100 2_656 1.302(14) yes
O3 . C100 . 1.302(14) yes
O3 . C101 . 1.350(14) yes
N1 . C7 . 1.432(4) yes
N2 . C22 . 1.432(4) yes
N3 . C37 . 1.424(4) yes
N4 . C56 . 1.427(5) yes
N5 . C71 . 1.444(4) yes
N6 . C86 . 1.426(5) yes
C1 . C2 . 1.538(5) yes
C1 . C3 . 1.534(5) yes
C1 . H11 . 0.986 no
C2 . H21 . 0.966 no
C2 . H22 . 0.973 no
C2 . H23 . 0.955 no
C3 . H31 . 0.963 no
C3 . H32 . 0.972 no
C3 . H33 . 0.960 no
C4 . C5 . 1.538(5) yes
C4 . C6 . 1.534(5) yes
C4 . H41 . 0.975 no
C5 . H51 . 0.971 no
C5 . H52 . 0.959 no
C5 . H53 . 0.948 no
C6 . H61 . 0.948 no
C6 . H62 . 0.965 no
C6 . H63 . 0.948 no
C7 . C8 . 1.399(5) yes
C7 . C14 . 1.414(5) yes
C8 . C9 . 1.501(5) yes
C8 . C10 . 1.395(5) yes
C9 . H91 . 0.957 no
C9 . H92 . 0.953 no
C9 . H93 . 0.949 no
C10 . C11 . 1.388(5) yes
C10 . H101 . 0.930 no
C11 . C12 . 1.524(5) yes
C11 . C13 . 1.378(6) yes
C12 . H121 . 0.957 no
C12 . H122 . 0.964 no
C12 . H123 . 0.942 no
C13 . C14 . 1.388(5) yes
C13 . H131 . 0.937 no
C14 . C15 . 1.497(5) yes
C15 . H151 . 0.956 no
C15 . H152 . 0.966 no
C15 . H153 . 0.972 no
C16 . C17 . 1.526(5) yes
C16 . C18 . 1.534(5) yes
C16 . H161 . 0.974 no
C17 . H171 . 0.962 no
C17 . H172 . 0.964 no
C17 . H173 . 0.964 no
C18 . H181 . 0.971 no
C18 . H182 . 0.959 no
C18 . H183 . 0.961 no
C19 . C20 . 1.531(5) yes
C19 . C21 . 1.535(5) yes
C19 . H191 . 0.973 no
C20 . H201 . 0.960 no
C20 . H202 . 0.956 no
C20 . H203 . 0.956 no
C21 . H211 . 0.955 no
C21 . H212 . 0.965 no
C21 . H213 . 0.971 no
C22 . C23 . 1.415(5) yes
C22 . C29 . 1.407(5) yes
C23 . C24 . 1.497(5) yes
C23 . C25 . 1.402(5) yes
C24 . H241 . 0.966 no
C24 . H242 . 0.958 no
C24 . H243 . 0.972 no
C25 . C26 . 1.380(5) yes
C25 . H251 . 0.942 no
C26 . C27 . 1.515(5) yes
C26 . C28 . 1.386(5) yes
C27 . H271 . 0.958 no
C27 . H272 . 0.952 no
C27 . H273 . 0.959 no
C28 . C29 . 1.389(5) yes
C28 . H281 . 0.931 no
C29 . C30 . 1.506(5) yes
C30 . H301 . 0.948 no
C30 . H302 . 0.952 no
C30 . H303 . 0.965 no
C31 . C32 . 1.535(5) yes
C31 . C33 . 1.534(5) yes
C31 . H311 . 0.982 no
C32 . H321 . 0.950 no
C32 . H322 . 0.954 no
C32 . H323 . 0.956 no
C33 . H331 . 0.962 no
C33 . H332 . 0.959 no
C33 . H333 . 0.963 no
C34 . C35 . 1.535(5) yes
C34 . C36 . 1.528(5) yes
C34 . H341 . 0.968 no
C35 . H351 . 0.956 no
C35 . H352 . 0.957 no
C35 . H353 . 0.967 no
C36 . H361 . 0.961 no
C36 . H362 . 0.962 no
C36 . H363 . 0.964 no
C37 . C38 . 1.410(5) yes
C37 . C44 . 1.408(5) yes
C38 . C39 . 1.494(5) yes
C38 . C40 . 1.391(5) yes
C39 . H391 . 0.947 no
C39 . H392 . 0.950 no
C39 . H393 . 0.953 no
C40 . C41 . 1.381(5) yes
C40 . H401 . 0.935 no
C41 . C42 . 1.514(5) yes
C41 . C43 . 1.382(5) yes
C42 . H421 . 0.958 no
C42 . H422 . 0.949 no
C42 . H423 . 0.956 no
C43 . C44 . 1.397(5) yes
C43 . H431 . 0.933 no
C44 . C45 . 1.495(5) yes
C45 . H451 . 0.969 no
C45 . H452 . 0.939 no
C45 . H453 . 0.948 no
C46 . C47 . 1.511(5) yes
C46 . H461 . 0.994 no
C46 . H462 . 0.978 no
C47 . C48 . 1.529(5) yes
C47 . H471 . 0.962 no
C47 . H472 . 0.964 no
C48 . C49 . 1.525(5) yes
C48 . H481 . 0.981 no
C48 . H482 . 0.964 no
C49 . H491 . 0.988 no
C49 . H492 . 0.970 no
C50 . C51 . 1.541(5) yes
C50 . C52 . 1.522(6) yes
C50 . H501 . 0.985 no
C51 . H511 . 0.960 no
C51 . H512 . 0.954 no
C51 . H513 . 0.971 no
C52 . H521 . 0.964 no
C52 . H522 . 0.958 no
C52 . H523 . 0.967 no
C53 . C54 . 1.532(5) yes
C53 . C55 . 1.529(6) yes
C53 . H531 . 0.985 no
C54 . H541 . 0.958 no
C54 . H542 . 0.964 no
C54 . H543 . 0.955 no
C55 . H551 . 0.961 no
C55 . H552 . 0.978 no
C55 . H553 . 0.965 no
C56 . C57 . 1.414(5) yes
C56 . C63 . 1.407(5) yes
C57 . C58 . 1.505(5) yes
C57 . C59 . 1.386(6) yes
C58 . H581 . 0.961 no
C58 . H582 . 0.966 no
C58 . H583 . 0.966 no
C59 . C60 . 1.382(6) yes
C59 . H591 . 0.938 no
C60 . C61 . 1.521(6) yes
C60 . C62 . 1.365(6) yes
C61 . H611 . 0.949 no
C61 . H612 . 0.968 no
C61 . H613 . 0.953 no
C62 . C63 . 1.399(6) yes
C62 . H621 . 0.935 no
C63 . C64 . 1.503(5) yes
C64 . H641 . 0.964 no
C64 . H642 . 0.957 no
C64 . H643 . 0.976 no
C65 . C66 . 1.524(5) yes
C65 . C67 . 1.539(5) yes
C65 . H651 . 0.987 no
C66 . H661 . 0.970 no
C66 . H662 . 0.962 no
C66 . H663 . 0.964 no
C67 . H671 . 0.966 no
C67 . H672 . 0.983 no
C67 . H673 . 0.966 no
C68 . C69 . 1.539(5) yes
C68 . C70 . 1.532(5) yes
C68 . H681 . 0.989 no
C69 . H691 . 0.946 no
C69 . H692 . 0.965 no
C69 . H693 . 0.968 no
C70 . H701 . 0.972 no
C70 . H702 . 0.970 no
C70 . H703 . 0.962 no
C71 . C72 . 1.415(5) yes
C71 . C78 . 1.408(5) yes
C72 . C73 . 1.502(5) yes
C72 . C74 . 1.377(5) yes
C73 . H731 . 0.961 no
C73 . H732 . 0.968 no
C73 . H733 . 0.976 no
C74 . C75 . 1.392(5) yes
C74 . H741 . 0.919 no
C75 . C76 . 1.504(5) yes
C75 . C77 . 1.386(5) yes
C76 . H761 . 0.945 no
C76 . H762 . 0.957 no
C76 . H763 . 0.959 no
C77 . C78 . 1.392(5) yes
C77 . H771 . 0.941 no
C78 . C79 . 1.502(5) yes
C79 . H791 . 0.976 no
C79 . H792 . 0.962 no
C79 . H793 . 0.965 no
C80 . C81 . 1.539(5) yes
C80 . C82 . 1.535(5) yes
C80 . H801 . 0.977 no
C81 . H811 . 0.975 no
C81 . H812 . 0.971 no
C81 . H813 . 0.964 no
C82 . H821 . 0.978 no
C82 . H822 . 0.971 no
C82 . H823 . 0.963 no
C83 . C84 . 1.539(5) yes
C83 . C85 . 1.514(6) yes
C83 . H831 . 0.975 no
C84 . H841 . 0.973 no
C84 . H842 . 0.965 no
C84 . H843 . 0.966 no
C85 . H851 . 0.961 no
C85 . H852 . 0.967 no
C85 . H853 . 0.984 no
C86 . C87 . 1.418(5) yes
C86 . C93 . 1.405(5) yes
C87 . C88 . 1.491(5) yes
C87 . C89 . 1.386(5) yes
C88 . H881 . 0.948 no
C88 . H882 . 0.946 no
C88 . H883 . 0.956 no
C89 . C90 . 1.393(5) yes
C89 . H891 . 0.940 no
C90 . C91 . 1.496(5) yes
C90 . C92 . 1.386(6) yes
C91 . H911 . 0.960 no
C91 . H912 . 0.948 no
C91 . H913 . 0.959 no
C92 . C93 . 1.380(5) yes
C92 . H921 . 0.925 no
C93 . C94 . 1.515(5) yes
C94 . H941 . 0.981 no
C94 . H942 . 0.962 no
C94 . H943 . 0.972 no
C95 . C96 . 1.526(6) yes
C95 . H951 . 1.013 no
C95 . H952 . 0.999 no
C96 . C97 . 1.519(6) yes
C96 . H961 . 0.995 no
C96 . H962 . 1.007 no
C97 . C98 . 1.486(6) yes
C97 . H971 . 1.030 no
C97 . H972 . 1.013 no
C98 . H981 . 1.009 no
C98 . H982 . 0.987 no
C99 . C101 2_656 1.318(19) yes
C99 . C100 . 1.446(19) yes
C99 . H991 . 0.950 no
C99 . H992 . 0.950 no
C99 . H993 . 0.950 no
C99 . H994 . 0.950 no
C99 . H995 . 0.950 no
C99 . H996 . 0.950 no
C100 . C101 2_656 1.39(2) yes
C100 . H1001 . 0.964 no
C100 . H1002 . 0.970 no
C101 . H1011 . 0.970 no
C101 . H1012 . 0.972 no
