#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002131.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_7002131
loop_
_publ_author_name
'Munhá, Rui F.'
'Veiros, Luis F.'
'Duarte, M. Teresa'
'Fryzuk, Michael D.'
'Martins, Ana M.'
_publ_section_title
;
 Synthesis and structural studies of amido, hydrazido and imido
 zirconium(iv) complexes incorporating a diamido/diamine cyclam-based
 ligand
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7494
_journal_page_last               7508
_journal_paper_doi               10.1039/b907335c
_journal_year                    2009
_chemical_formula_moiety         '2(C36 H52 Cl N5 Zr), 3(C4 H10 O)'
_chemical_formula_sum            'C84 H134 Cl2 N10 O3 Zr2'
_chemical_formula_weight         1585.35
_chemical_name_systematic
;
(Bn2Cyclam)Zr(NH2,6iPrPh)Cl
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.543(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7286(8)
_cell_length_b                   28.7142(17)
_cell_length_c                   20.8751(12)
_cell_measurement_reflns_used    6194
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      2.14
_cell_volume                     8545.6(9)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82745
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.9003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         16261
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+19.6424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                11937
_reflns_number_total             16261
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b907335c.txt
_cod_data_source_block           Compound6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8545.6(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr11 Zr 0.98105(3) 0.319129(13) 0.489377(18) 0.02016(10) Uani 1 1 d . . .
Cl11 Cl 1.13104(7) 0.28886(4) 0.56176(5) 0.0325(2) Uani 1 1 d . . .
N11 N 0.8286(2) 0.36285(11) 0.48496(15) 0.0198(7) Uani 1 1 d . . .
N12 N 0.8935(2) 0.27835(12) 0.52964(16) 0.0238(7) Uani 1 1 d . . .
N13 N 0.9977(2) 0.24564(12) 0.43046(16) 0.0246(7) Uani 1 1 d . . .
N14 N 0.9368(2) 0.33119(12) 0.38842(15) 0.0238(7) Uani 1 1 d . . .
N15 N 1.0320(2) 0.38758(12) 0.51913(16) 0.0247(7) Uani 1 1 d . . .
H15 H 0.9847 0.4055 0.5219 0.030 Uiso 1 1 calc R . .
Zr21 Zr 0.50920(3) 0.199314(15) 0.299861(19) 0.02454(11) Uani 1 1 d . . .
Cl21 Cl 0.65507(7) 0.23749(4) 0.36422(6) 0.0381(3) Uani 1 1 d . . .
N21 N 0.4289(2) 0.12276(12) 0.27194(16) 0.0271(8) Uani 1 1 d . . .
N22 N 0.4653(2) 0.17474(13) 0.38104(17) 0.0328(9) Uani 1 1 d . . .
N23 N 0.4427(2) 0.27312(13) 0.33139(17) 0.0309(8) Uani 1 1 d . . .
N24 N 0.4033(2) 0.22116(12) 0.22095(17) 0.0276(8) Uani 1 1 d . . .
N25 N 0.5997(2) 0.16759(12) 0.24719(16) 0.0264(8) Uani 1 1 d . . .
H25 H 0.5784 0.1404 0.2304 0.032 Uiso 1 1 calc R . .
C11 C 0.7626(3) 0.32312(14) 0.4657(2) 0.0247(9) Uani 1 1 d . . .
H11A H 0.7621 0.3128 0.4203 0.030 Uiso 1 1 calc R . .
H11B H 0.6983 0.3331 0.4658 0.030 Uiso 1 1 calc R . .
C12 C 0.7924(3) 0.28330(14) 0.5135(2) 0.0248(9) Uani 1 1 d . . .
H12A H 0.7717 0.2893 0.5543 0.030 Uiso 1 1 calc R . .
H12B H 0.7625 0.2541 0.4934 0.030 Uiso 1 1 calc R . .
C13 C 0.9228(3) 0.23210(15) 0.5572(2) 0.0307(10) Uani 1 1 d . . .
H13A H 0.8808 0.2222 0.5850 0.037 Uiso 1 1 calc R . .
H13B H 0.9873 0.2341 0.5860 0.037 Uiso 1 1 calc R . .
C14 C 0.9204(3) 0.19548(15) 0.5039(2) 0.0332(10) Uani 1 1 d . . .
H14A H 0.8588 0.1969 0.4713 0.040 Uiso 1 1 calc R . .
H14B H 0.9264 0.1642 0.5246 0.040 Uiso 1 1 calc R . .
C15 C 0.9976(3) 0.20135(15) 0.4675(2) 0.0314(10) Uani 1 1 d . . .
H15A H 1.0590 0.1985 0.5002 0.038 Uiso 1 1 calc R . .
H15B H 0.9929 0.1752 0.4358 0.038 Uiso 1 1 calc R . .
C16 C 0.9142(3) 0.24783(15) 0.3735(2) 0.0277(9) Uani 1 1 d . . .
H16A H 0.8569 0.2426 0.3891 0.033 Uiso 1 1 calc R . .
H16B H 0.9181 0.2229 0.3415 0.033 Uiso 1 1 calc R . .
C17 C 0.9078(3) 0.29416(15) 0.3396(2) 0.0278(9) Uani 1 1 d . . .
H17A H 0.9486 0.2943 0.3085 0.033 Uiso 1 1 calc R . .
H17B H 0.8424 0.2997 0.3139 0.033 Uiso 1 1 calc R . .
C18 C 0.9088(3) 0.37684(15) 0.3611(2) 0.0286(9) Uani 1 1 d . . .
H18A H 0.9107 0.3773 0.3140 0.034 Uiso 1 1 calc R . .
H18B H 0.9544 0.4002 0.3849 0.034 Uiso 1 1 calc R . .
C19 C 0.8107(3) 0.39055(15) 0.36591(19) 0.0285(9) Uani 1 1 d . . .
H19A H 0.7904 0.4183 0.3379 0.034 Uiso 1 1 calc R . .
H19B H 0.7669 0.3649 0.3478 0.034 Uiso 1 1 calc R . .
C110 C 0.8033(3) 0.40125(14) 0.43563(19) 0.0252(9) Uani 1 1 d . . .
H11C H 0.8443 0.4282 0.4523 0.030 Uiso 1 1 calc R . .
H11D H 0.7380 0.4109 0.4333 0.030 Uiso 1 1 calc R . .
C111 C 0.8238(3) 0.38100(14) 0.55172(18) 0.0219(8) Uani 1 1 d . . .
H11E H 0.8701 0.4065 0.5643 0.026 Uiso 1 1 calc R . .
H11F H 0.8433 0.3557 0.5845 0.026 Uiso 1 1 calc R . .
C112 C 0.7288(3) 0.39910(14) 0.55712(18) 0.0231(9) Uani 1 1 d . . .
C113 C 0.7045(3) 0.44530(15) 0.5433(2) 0.0283(9) Uani 1 1 d . . .
H113 H 0.7480 0.4658 0.5311 0.034 Uiso 1 1 calc R . .
C114 C 0.6177(3) 0.46208(16) 0.5469(2) 0.0336(10) Uani 1 1 d . . .
H114 H 0.6021 0.4938 0.5370 0.040 Uiso 1 1 calc R . .
C115 C 0.5540(3) 0.43301(16) 0.5648(2) 0.0351(11) Uani 1 1 d . . .
H115 H 0.4939 0.4443 0.5662 0.042 Uiso 1 1 calc R . .
C116 C 0.5783(3) 0.38739(17) 0.5807(2) 0.0381(11) Uani 1 1 d . . .
H116 H 0.5356 0.3674 0.5947 0.046 Uiso 1 1 calc R . .
C117 C 0.6646(3) 0.37040(15) 0.5765(2) 0.0288(9) Uani 1 1 d . . .
H117 H 0.6801 0.3387 0.5870 0.035 Uiso 1 1 calc R . .
C118 C 1.0874(3) 0.24849(16) 0.4074(2) 0.0287(10) Uani 1 1 d . . .
H11G H 1.1409 0.2429 0.4461 0.034 Uiso 1 1 calc R . .
H11H H 1.0935 0.2807 0.3921 0.034 Uiso 1 1 calc R . .
C119 C 1.0962(3) 0.21508(17) 0.3523(2) 0.0337(11) Uani 1 1 d . . .
C120 C 1.1135(3) 0.16764(18) 0.3630(3) 0.0453(13) Uani 1 1 d . . .
H120 H 1.1212 0.1549 0.4060 0.054 Uiso 1 1 calc R . .
C121 C 1.1195(4) 0.1391(2) 0.3104(3) 0.0557(16) Uani 1 1 d . . .
H121 H 1.1291 0.1066 0.3176 0.067 Uiso 1 1 calc R . .
C122 C 1.1119(3) 0.1570(3) 0.2486(3) 0.0596(17) Uani 1 1 d . . .
H122 H 1.1154 0.1370 0.2131 0.071 Uiso 1 1 calc R . .
C123 C 1.0991(3) 0.2039(3) 0.2379(3) 0.0559(16) Uani 1 1 d . . .
H123 H 1.0960 0.2166 0.1954 0.067 Uiso 1 1 calc R . .
C124 C 1.0909(3) 0.23276(19) 0.2897(2) 0.0403(12) Uani 1 1 d . . .
H124 H 1.0814 0.2652 0.2819 0.048 Uiso 1 1 calc R . .
C125 C 1.1153(3) 0.41343(14) 0.53571(18) 0.0216(8) Uani 1 1 d . . .
C126 C 1.1312(3) 0.44595(14) 0.58934(19) 0.0251(9) Uani 1 1 d . . .
C127 C 1.2143(3) 0.47127(15) 0.6049(2) 0.0286(9) Uani 1 1 d . . .
H127 H 1.2249 0.4928 0.6406 0.034 Uiso 1 1 calc R . .
C128 C 1.2816(3) 0.46600(15) 0.5702(2) 0.0308(10) Uani 1 1 d . . .
H128 H 1.3377 0.4838 0.5815 0.037 Uiso 1 1 calc R . .
C129 C 1.2664(3) 0.43462(15) 0.5189(2) 0.0309(10) Uani 1 1 d . . .
H129 H 1.3129 0.4310 0.4950 0.037 Uiso 1 1 calc R . .
C130 C 1.1853(3) 0.40795(14) 0.5008(2) 0.0264(9) Uani 1 1 d . . .
C131 C 1.0569(3) 0.45381(15) 0.6272(2) 0.0295(10) Uani 1 1 d . . .
H131 H 1.0260 0.4232 0.6304 0.035 Uiso 1 1 calc R . .
C132 C 1.0954(4) 0.4720(2) 0.6971(2) 0.0506(14) Uani 1 1 d . . .
H13C H 1.0438 0.4761 0.7185 0.076 Uiso 1 1 calc R . .
H13D H 1.1266 0.5019 0.6955 0.076 Uiso 1 1 calc R . .
H13E H 1.1406 0.4496 0.7225 0.076 Uiso 1 1 calc R . .
C133 C 0.9811(3) 0.48748(16) 0.5892(2) 0.0396(11) Uani 1 1 d . . .
H13F H 0.9335 0.4920 0.6141 0.059 Uiso 1 1 calc R . .
H13G H 0.9515 0.4744 0.5456 0.059 Uiso 1 1 calc R . .
H13H H 1.0099 0.5175 0.5837 0.059 Uiso 1 1 calc R . .
C134 C 1.1739(3) 0.37559(17) 0.4424(2) 0.0350(11) Uani 1 1 d . . .
H134 H 1.1165 0.3564 0.4401 0.042 Uiso 1 1 calc R . .
C135 C 1.1582(4) 0.4028(2) 0.3769(2) 0.0543(15) Uani 1 1 d . . .
H13I H 1.1507 0.3809 0.3400 0.081 Uiso 1 1 calc R . .
H13J H 1.2123 0.4230 0.3783 0.081 Uiso 1 1 calc R . .
H13K H 1.1015 0.4219 0.3707 0.081 Uiso 1 1 calc R . .
C136 C 1.2568(3) 0.34197(19) 0.4506(3) 0.0512(14) Uani 1 1 d . . .
H13L H 1.2466 0.3215 0.4118 0.077 Uiso 1 1 calc R . .
H13M H 1.2620 0.3231 0.4905 0.077 Uiso 1 1 calc R . .
H13N H 1.3148 0.3598 0.4547 0.077 Uiso 1 1 calc R . .
C21 C 0.3506(3) 0.12907(18) 0.3040(2) 0.0355(11) Uani 1 1 d . . .
H21A H 0.3146 0.0997 0.3014 0.043 Uiso 1 1 calc R . .
H21B H 0.3076 0.1536 0.2805 0.043 Uiso 1 1 calc R . .
C22 C 0.3880(3) 0.14267(18) 0.3751(2) 0.0402(12) Uani 1 1 d . . .
H22A H 0.3377 0.1576 0.3917 0.048 Uiso 1 1 calc R . .
H22B H 0.4095 0.1146 0.4022 0.048 Uiso 1 1 calc R . .
C23 C 0.4867(3) 0.19949(18) 0.4446(2) 0.0419(12) Uani 1 1 d . . .
H23A H 0.5537 0.2084 0.4566 0.050 Uiso 1 1 calc R . .
H23B H 0.4760 0.1783 0.4794 0.050 Uiso 1 1 calc R . .
C24 C 0.4275(4) 0.24258(19) 0.4427(2) 0.0452(13) Uani 1 1 d . . .
H24A H 0.3609 0.2345 0.4233 0.054 Uiso 1 1 calc R . .
H24B H 0.4331 0.2534 0.4886 0.054 Uiso 1 1 calc R . .
C25 C 0.4547(3) 0.28188(18) 0.4034(2) 0.0397(12) Uani 1 1 d . . .
H25A H 0.4170 0.3096 0.4084 0.048 Uiso 1 1 calc R . .
H25B H 0.5213 0.2897 0.4232 0.048 Uiso 1 1 calc R . .
C26 C 0.3427(3) 0.26743(17) 0.2976(2) 0.0325(10) Uani 1 1 d . . .
H26A H 0.3090 0.2969 0.3002 0.039 Uiso 1 1 calc R . .
H26B H 0.3149 0.2429 0.3201 0.039 Uiso 1 1 calc R . .
C27 C 0.3307(3) 0.25425(16) 0.2258(2) 0.0319(10) Uani 1 1 d . . .
H27A H 0.2681 0.2402 0.2080 0.038 Uiso 1 1 calc R . .
H27B H 0.3354 0.2824 0.1994 0.038 Uiso 1 1 calc R . .
C28 C 0.3820(3) 0.19656(15) 0.15708(19) 0.0280(9) Uani 1 1 d . . .
H28A H 0.4413 0.1904 0.1444 0.034 Uiso 1 1 calc R . .
H28B H 0.3428 0.2169 0.1227 0.034 Uiso 1 1 calc R . .
C29 C 0.3314(3) 0.15107(16) 0.1587(2) 0.0330(10) Uani 1 1 d . . .
H29A H 0.3085 0.1395 0.1128 0.040 Uiso 1 1 calc R . .
H29B H 0.2759 0.1569 0.1763 0.040 Uiso 1 1 calc R . .
C210 C 0.3909(3) 0.11321(15) 0.2004(2) 0.0309(10) Uani 1 1 d . . .
H21C H 0.3525 0.0845 0.1960 0.037 Uiso 1 1 calc R . .
H21D H 0.4444 0.1065 0.1810 0.037 Uiso 1 1 calc R . .
C211 C 0.4896(3) 0.08290(16) 0.3029(2) 0.0333(10) Uani 1 1 d . . .
H21E H 0.5162 0.0903 0.3502 0.040 Uiso 1 1 calc R . .
H21F H 0.5427 0.0807 0.2818 0.040 Uiso 1 1 calc R . .
C212 C 0.4434(3) 0.03541(17) 0.2987(2) 0.0375(11) Uani 1 1 d . . .
C213 C 0.4453(3) 0.00527(16) 0.2473(3) 0.0413(12) Uani 1 1 d . . .
H213 H 0.4755 0.0150 0.2144 0.050 Uiso 1 1 calc R . .
C214 C 0.4048(4) -0.03844(19) 0.2423(3) 0.0530(14) Uani 1 1 d . . .
H214 H 0.4080 -0.0586 0.2069 0.064 Uiso 1 1 calc R . .
C215 C 0.3599(4) -0.0522(2) 0.2891(3) 0.0605(16) Uani 1 1 d . . .
H215 H 0.3303 -0.0819 0.2855 0.073 Uiso 1 1 calc R . .
C216 C 0.3572(5) -0.0239(2) 0.3408(3) 0.0671(17) Uani 1 1 d . . .
H216 H 0.3270 -0.0339 0.3736 0.081 Uiso 1 1 calc R . .
C217 C 0.3991(4) 0.0200(2) 0.3456(3) 0.0560(15) Uani 1 1 d . . .
H217 H 0.3969 0.0397 0.3818 0.067 Uiso 1 1 calc R . .
C218 C 0.4843(3) 0.31352(16) 0.3030(2) 0.0349(11) Uani 1 1 d . . .
H21G H 0.4746 0.3081 0.2550 0.042 Uiso 1 1 calc R . .
H21H H 0.5529 0.3135 0.3229 0.042 Uiso 1 1 calc R . .
C219 C 0.4476(3) 0.36153(16) 0.3123(2) 0.0361(11) Uani 1 1 d . . .
C220 C 0.3740(3) 0.38154(18) 0.2654(2) 0.0429(12) Uani 1 1 d . . .
H220 H 0.3449 0.3642 0.2269 0.052 Uiso 1 1 calc R . .
C221 C 0.3419(4) 0.42571(18) 0.2730(3) 0.0457(12) Uani 1 1 d . . .
H221 H 0.2913 0.4385 0.2402 0.055 Uiso 1 1 calc R . .
C222 C 0.3831(4) 0.45131(18) 0.3282(3) 0.0469(13) Uani 1 1 d . . .
H222 H 0.3609 0.4817 0.3338 0.056 Uiso 1 1 calc R . .
C223 C 0.4566(4) 0.43276(18) 0.3753(3) 0.0460(13) Uani 1 1 d . . .
H223 H 0.4855 0.4505 0.4134 0.055 Uiso 1 1 calc R . .
C224 C 0.4889(3) 0.38806(18) 0.3676(2) 0.0416(12) Uani 1 1 d . . .
H224 H 0.5398 0.3756 0.4005 0.050 Uiso 1 1 calc R . .
C225 C 0.6853(3) 0.17953(15) 0.23264(19) 0.0268(9) Uani 1 1 d . . .
C226 C 0.7603(3) 0.14728(17) 0.2453(2) 0.0361(11) Uani 1 1 d . B .
C227 C 0.8430(3) 0.15904(18) 0.2285(2) 0.0376(11) Uani 1 1 d . . .
H227 H 0.8933 0.1373 0.2368 0.045 Uiso 1 1 calc R . .
C228 C 0.8538(3) 0.20129(18) 0.2002(2) 0.0359(11) Uani 1 1 d . . .
H228 H 0.9104 0.2084 0.1882 0.043 Uiso 1 1 calc R . .
C229 C 0.7812(3) 0.23317(17) 0.1895(2) 0.0331(10) Uani 1 1 d . . .
H229 H 0.7890 0.2627 0.1709 0.040 Uiso 1 1 calc R . .
C230 C 0.6967(3) 0.22297(15) 0.20521(19) 0.0274(9) Uani 1 1 d . . .
C231 C 0.6192(3) 0.25853(16) 0.1856(2) 0.0321(10) Uani 1 1 d . . .
H231 H 0.5680 0.2490 0.2065 0.038 Uiso 1 1 calc R . .
C232 C 0.6493(3) 0.30828(17) 0.2098(3) 0.0431(12) Uani 1 1 d . . .
H23C H 0.5958 0.3295 0.1958 0.065 Uiso 1 1 calc R . .
H23D H 0.7004 0.3186 0.1908 0.065 Uiso 1 1 calc R . .
H23E H 0.6708 0.3084 0.2582 0.065 Uiso 1 1 calc R . .
C233 C 0.5783(3) 0.25843(18) 0.1112(2) 0.0428(12) Uani 1 1 d . . .
H23F H 0.5279 0.2816 0.0996 0.064 Uiso 1 1 calc R . .
H23G H 0.5529 0.2275 0.0971 0.064 Uiso 1 1 calc R . .
H23H H 0.6275 0.2662 0.0890 0.064 Uiso 1 1 calc R . .
C234 C 0.7537(4) 0.1013(2) 0.2783(3) 0.0550(15) Uani 1 1 d . . .
H234 H 0.6876 0.0913 0.2586 0.066 Uiso 1 1 calc R A 1
C35A C 0.7592(8) 0.1036(4) 0.3442(5) 0.070(3) Uani 0.614(10) 1 d P B 1
H35A H 0.7543 0.0721 0.3613 0.105 Uiso 0.614(10) 1 calc PR B 1
H35B H 0.7079 0.1229 0.3516 0.105 Uiso 0.614(10) 1 calc PR B 1
H35C H 0.8194 0.1173 0.3673 0.105 Uiso 0.614(10) 1 calc PR B 1
C36A C 0.8136(8) 0.0624(4) 0.2550(6) 0.071(3) Uani 0.614(10) 1 d P B 1
H36A H 0.8036 0.0640 0.2069 0.107 Uiso 0.614(10) 1 calc PR B 1
H36B H 0.7942 0.0318 0.2674 0.107 Uiso 0.614(10) 1 calc PR B 1
H36C H 0.8802 0.0673 0.2763 0.107 Uiso 0.614(10) 1 calc PR B 1
C35B C 0.8473(10) 0.0917(6) 0.3395(8) 0.064(5) Uani 0.386(10) 1 d P B 2
H35D H 0.8657 0.1206 0.3643 0.096 Uiso 0.386(10) 1 calc PR B 2
H35E H 0.8990 0.0809 0.3215 0.096 Uiso 0.386(10) 1 calc PR B 2
H35F H 0.8329 0.0679 0.3692 0.096 Uiso 0.386(10) 1 calc PR B 2
C36B C 0.7233(11) 0.0622(5) 0.2416(7) 0.055(4) Uani 0.386(10) 1 d P B 2
H36D H 0.7236 0.0357 0.2712 0.082 Uiso 0.386(10) 1 calc PR B 2
H36E H 0.7651 0.0556 0.2129 0.082 Uiso 0.386(10) 1 calc PR B 2
H36F H 0.6595 0.0673 0.2143 0.082 Uiso 0.386(10) 1 calc PR B 2
O41 O 0.7749(5) 0.0879(3) 0.5829(4) 0.156(3) Uani 1 1 d . . .
C41 C 0.9041(9) 0.0627(6) 0.6714(7) 0.219(8) Uani 1 1 d U . .
H41A H 0.9553 0.0728 0.7084 0.329 Uiso 1 1 calc R . .
H41B H 0.9297 0.0449 0.6399 0.329 Uiso 1 1 calc R . .
H41C H 0.8607 0.0430 0.6881 0.329 Uiso 1 1 calc R . .
C42 C 0.8515(9) 0.1053(6) 0.6366(8) 0.206(7) Uani 1 1 d . . .
H42A H 0.8262 0.1240 0.6681 0.247 Uiso 1 1 calc R . .
H42B H 0.8942 0.1252 0.6187 0.247 Uiso 1 1 calc R . .
C43 C 0.7210(7) 0.1234(4) 0.5408(6) 0.126(4) Uani 1 1 d . . .
H43A H 0.6923 0.1446 0.5676 0.151 Uiso 1 1 calc R . .
H43B H 0.7626 0.1420 0.5201 0.151 Uiso 1 1 calc R . .
C44 C 0.6549(11) 0.1036(5) 0.4946(6) 0.200(7) Uani 1 1 d U . .
H44A H 0.6180 0.1276 0.4663 0.300 Uiso 1 1 calc R . .
H44B H 0.6138 0.0853 0.5153 0.300 Uiso 1 1 calc R . .
H44C H 0.6836 0.0830 0.4677 0.300 Uiso 1 1 calc R . .
O51 O 0.3247(6) 0.4054(3) 0.0697(5) 0.175(3) Uani 1 1 d . . .
C51 C 0.3347(16) 0.4890(6) 0.0804(16) 0.42(2) Uani 1 1 d U . .
H51A H 0.3765 0.5158 0.0933 0.627 Uiso 1 1 calc R . .
H51B H 0.2903 0.4877 0.1084 0.627 Uiso 1 1 calc R . .
H51C H 0.3001 0.4922 0.0340 0.627 Uiso 1 1 calc R . .
C52 C 0.3926(10) 0.4443(6) 0.0892(8) 0.228(8) Uani 1 1 d U . .
H52A H 0.4371 0.4448 0.0607 0.273 Uiso 1 1 calc R . .
H52B H 0.4286 0.4407 0.1358 0.273 Uiso 1 1 calc R . .
C53 C 0.3680(8) 0.3621(5) 0.0753(5) 0.140(4) Uani 1 1 d . . .
H53A H 0.3999 0.3553 0.1220 0.168 Uiso 1 1 calc R . .
H53B H 0.4150 0.3610 0.0487 0.168 Uiso 1 1 calc R . .
C54 C 0.2910(8) 0.3278(4) 0.0496(5) 0.132(4) Uani 1 1 d . . .
H54A H 0.3172 0.2963 0.0527 0.198 Uiso 1 1 calc R . .
H54B H 0.2606 0.3349 0.0033 0.198 Uiso 1 1 calc R . .
H54C H 0.2447 0.3297 0.0760 0.198 Uiso 1 1 calc R . .
O61 O 0.0659(5) 0.1087(3) 0.5861(4) 0.160(3) Uani 1 1 d . . .
C61 C 0.1143(7) 0.1579(3) 0.6763(5) 0.132(4) Uani 1 1 d . . .
H61A H 0.1593 0.1612 0.7194 0.198 Uiso 1 1 calc R . .
H61B H 0.0503 0.1588 0.6820 0.198 Uiso 1 1 calc R . .
H61C H 0.1230 0.1834 0.6471 0.198 Uiso 1 1 calc R . .
C62 C 0.1300(7) 0.1131(4) 0.6465(5) 0.135(4) Uani 1 1 d . . .
H62A H 0.1946 0.1118 0.6406 0.162 Uiso 1 1 calc R . .
H62B H 0.1222 0.0871 0.6760 0.162 Uiso 1 1 calc R . .
C63 C 0.0817(12) 0.0651(4) 0.5485(9) 0.215(7) Uani 1 1 d U . .
H63A H 0.0775 0.0373 0.5758 0.258 Uiso 1 1 calc R . .
H63B H 0.1458 0.0660 0.5417 0.258 Uiso 1 1 calc R . .
C64 C 0.0104(15) 0.0601(5) 0.4809(8) 0.337(16) Uani 1 1 d U . .
H64A H 0.0235 0.0315 0.4592 0.505 Uiso 1 1 calc R . .
H64B H 0.0155 0.0870 0.4531 0.505 Uiso 1 1 calc R . .
H64C H -0.0532 0.0586 0.4873 0.505 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Zr11 N14 116.02(13) . . ?
N12 Zr11 N15 127.63(13) . . ?
N14 Zr11 N15 98.01(13) . . ?
N12 Zr11 N13 82.49(12) . . ?
N14 Zr11 N13 71.56(12) . . ?
N15 Zr11 N13 148.52(12) . . ?
N12 Zr11 Cl11 95.96(9) . . ?
N14 Zr11 Cl11 132.65(9) . . ?
N15 Zr11 Cl11 87.24(9) . . ?
N13 Zr11 Cl11 79.75(8) . . ?
N12 Zr11 N11 70.19(11) . . ?
N14 Zr11 N11 80.34(11) . . ?
N15 Zr11 N11 78.45(11) . . ?
N13 Zr11 N11 126.47(10) . . ?
Cl11 Zr11 N11 145.96(7) . . ?
C11 N11 C110 110.3(3) . . ?
C11 N11 C111 109.7(3) . . ?
C110 N11 C111 108.8(3) . . ?
C11 N11 Zr11 98.1(2) . . ?
C110 N11 Zr11 117.0(2) . . ?
C111 N11 Zr11 112.4(2) . . ?
C12 N12 C13 111.3(3) . . ?
C12 N12 Zr11 124.0(3) . . ?
C13 N12 Zr11 121.3(3) . . ?
C16 N13 C15 110.2(3) . . ?
C16 N13 C118 110.8(3) . . ?
C15 N13 C118 108.9(3) . . ?
C16 N13 Zr11 101.3(2) . . ?
C15 N13 Zr11 117.1(2) . . ?
C118 N13 Zr11 108.2(2) . . ?
C18 N14 C17 112.3(3) . . ?
C18 N14 Zr11 122.5(2) . . ?
C17 N14 Zr11 123.4(3) . . ?
C125 N15 Zr11 141.2(3) . . ?
C125 N15 H15 109.4 . . ?
Zr11 N15 H15 109.4 . . ?
N24 Zr21 N22 115.21(14) . . ?
N24 Zr21 N25 99.40(13) . . ?
N22 Zr21 N25 129.53(14) . . ?
N24 Zr21 Cl21 132.53(10) . . ?
N22 Zr21 Cl21 96.47(10) . . ?
N25 Zr21 Cl21 84.26(9) . . ?
N24 Zr21 N23 71.55(12) . . ?
N22 Zr21 N23 81.38(13) . . ?
N25 Zr21 N23 146.86(13) . . ?
Cl21 Zr21 N23 79.97(8) . . ?
N24 Zr21 N21 82.08(12) . . ?
N22 Zr21 N21 70.47(13) . . ?
N25 Zr21 N21 79.87(12) . . ?
Cl21 Zr21 N21 144.09(8) . . ?
N23 Zr21 N21 128.05(11) . . ?
C210 N21 C21 109.7(3) . . ?
C210 N21 C211 109.1(3) . . ?
C21 N21 C211 110.3(3) . . ?
C210 N21 Zr21 115.8(3) . . ?
C21 N21 Zr21 99.4(3) . . ?
C211 N21 Zr21 112.1(2) . . ?
C22 N22 C23 111.8(4) . . ?
C22 N22 Zr21 123.0(3) . . ?
C23 N22 Zr21 122.1(3) . . ?
C26 N23 C25 110.6(3) . . ?
C26 N23 C218 110.8(4) . . ?
C25 N23 C218 108.1(3) . . ?
C26 N23 Zr21 101.0(2) . . ?
C25 N23 Zr21 117.1(3) . . ?
C218 N23 Zr21 109.0(2) . . ?
C27 N24 C28 112.6(3) . . ?
C27 N24 Zr21 124.4(3) . . ?
C28 N24 Zr21 121.6(3) . . ?
C225 N25 Zr21 135.6(3) . . ?
C225 N25 H25 112.2 . . ?
Zr21 N25 H25 112.2 . . ?
N11 C11 C12 109.9(3) . . ?
N11 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N11 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N12 C12 C11 109.8(3) . . ?
N12 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
N12 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N12 C13 C14 112.7(3) . . ?
N12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 113.8(4) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N13 C15 C14 116.7(3) . . ?
N13 C15 H15A 108.1 . . ?
C14 C15 H15A 108.1 . . ?
N13 C15 H15B 108.1 . . ?
C14 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
N13 C16 C17 111.0(3) . . ?
N13 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N13 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N14 C17 C16 110.1(3) . . ?
N14 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
N14 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N14 C18 C19 112.9(3) . . ?
N14 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N14 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C110 C19 C18 114.4(3) . . ?
C110 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C110 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N11 C110 C19 116.6(3) . . ?
N11 C110 H11C 108.2 . . ?
C19 C110 H11C 108.2 . . ?
N11 C110 H11D 108.2 . . ?
C19 C110 H11D 108.2 . . ?
H11C C110 H11D 107.3 . . ?
N11 C111 C112 116.4(3) . . ?
N11 C111 H11E 108.2 . . ?
C112 C111 H11E 108.2 . . ?
N11 C111 H11F 108.2 . . ?
C112 C111 H11F 108.2 . . ?
H11E C111 H11F 107.4 . . ?
C113 C112 C117 118.0(4) . . ?
C113 C112 C111 120.4(4) . . ?
C117 C112 C111 121.6(4) . . ?
C112 C113 C114 121.0(4) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
C115 C114 C113 120.3(4) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C114 C115 C116 119.3(4) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C115 C116 C117 120.5(4) . . ?
C115 C116 H116 119.8 . . ?
C117 C116 H116 119.8 . . ?
C116 C117 C112 120.8(4) . . ?
C116 C117 H117 119.6 . . ?
C112 C117 H117 119.6 . . ?
N13 C118 C119 116.8(3) . . ?
N13 C118 H11G 108.1 . . ?
C119 C118 H11G 108.1 . . ?
N13 C118 H11H 108.1 . . ?
C119 C118 H11H 108.1 . . ?
H11G C118 H11H 107.3 . . ?
C124 C119 C120 118.3(4) . . ?
C124 C119 C118 119.0(4) . . ?
C120 C119 C118 122.7(4) . . ?
C121 C120 C119 119.6(5) . . ?
C121 C120 H120 120.2 . . ?
C119 C120 H120 120.2 . . ?
C122 C121 C120 121.2(6) . . ?
C122 C121 H121 119.4 . . ?
C120 C121 H121 119.4 . . ?
C121 C122 C123 119.9(5) . . ?
C121 C122 H122 120.1 . . ?
C123 C122 H122 120.1 . . ?
C122 C123 C124 119.6(6) . . ?
C122 C123 H123 120.2 . . ?
C124 C123 H123 120.2 . . ?
C119 C124 C123 121.3(5) . . ?
C119 C124 H124 119.4 . . ?
C123 C124 H124 119.4 . . ?
N15 C125 C130 121.4(3) . . ?
N15 C125 C126 120.0(3) . . ?
C130 C125 C126 118.6(4) . . ?
C127 C126 C125 119.1(4) . . ?
C127 C126 C131 120.5(4) . . ?
C125 C126 C131 120.4(4) . . ?
C128 C127 C126 121.8(4) . . ?
C128 C127 H127 119.1 . . ?
C126 C127 H127 119.1 . . ?
C129 C128 C127 119.0(4) . . ?
C129 C128 H128 120.5 . . ?
C127 C128 H128 120.5 . . ?
C128 C129 C130 122.3(4) . . ?
C128 C129 H129 118.8 . . ?
C130 C129 H129 118.8 . . ?
C129 C130 C125 119.2(4) . . ?
C129 C130 C134 118.2(4) . . ?
C125 C130 C134 122.6(4) . . ?
C126 C131 C132 114.1(4) . . ?
C126 C131 C133 110.5(3) . . ?
C132 C131 C133 109.1(4) . . ?
C126 C131 H131 107.7 . . ?
C132 C131 H131 107.7 . . ?
C133 C131 H131 107.7 . . ?
C131 C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13C C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
H13F C133 H13G 109.5 . . ?
C131 C133 H13H 109.5 . . ?
H13F C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C130 C134 C136 112.0(4) . . ?
C130 C134 C135 111.5(4) . . ?
C136 C134 C135 110.9(4) . . ?
C130 C134 H134 107.4 . . ?
C136 C134 H134 107.4 . . ?
C135 C134 H134 107.4 . . ?
C134 C135 H13I 109.5 . . ?
C134 C135 H13J 109.5 . . ?
H13I C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
H13I C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
C134 C136 H13L 109.5 . . ?
C134 C136 H13M 109.5 . . ?
H13L C136 H13M 109.5 . . ?
C134 C136 H13N 109.5 . . ?
H13L C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
N21 C21 C22 110.2(3) . . ?
N21 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N21 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N22 C22 C21 109.7(4) . . ?
N22 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
N22 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N22 C23 C24 112.5(4) . . ?
N22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 113.4(4) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N23 C25 C24 116.3(4) . . ?
N23 C25 H25A 108.2 . . ?
C24 C25 H25A 108.2 . . ?
N23 C25 H25B 108.2 . . ?
C24 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
N23 C26 C27 110.8(3) . . ?
N23 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
N23 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N24 C27 C26 109.2(3) . . ?
N24 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
N24 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
N24 C28 C29 112.9(3) . . ?
N24 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N24 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C210 114.5(3) . . ?
C28 C29 H29A 108.6 . . ?
C210 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C210 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
N21 C210 C29 117.4(4) . . ?
N21 C210 H21C 108.0 . . ?
C29 C210 H21C 108.0 . . ?
N21 C210 H21D 108.0 . . ?
C29 C210 H21D 108.0 . . ?
H21C C210 H21D 107.2 . . ?
N21 C211 C212 116.9(4) . . ?
N21 C211 H21E 108.1 . . ?
C212 C211 H21E 108.1 . . ?
N21 C211 H21F 108.1 . . ?
C212 C211 H21F 108.1 . . ?
H21E C211 H21F 107.3 . . ?
C217 C212 C213 117.1(5) . . ?
C217 C212 C211 122.2(5) . . ?
C213 C212 C211 120.7(4) . . ?
C214 C213 C212 122.3(5) . . ?
C214 C213 H213 118.9 . . ?
C212 C213 H213 118.9 . . ?
C215 C214 C213 119.0(6) . . ?
C215 C214 H214 120.5 . . ?
C213 C214 H214 120.5 . . ?
C216 C215 C214 120.6(6) . . ?
C216 C215 H215 119.7 . . ?
C214 C215 H215 119.7 . . ?
C215 C216 C217 119.8(6) . . ?
C215 C216 H216 120.1 . . ?
C217 C216 H216 120.1 . . ?
C212 C217 C216 121.2(5) . . ?
C212 C217 H217 119.4 . . ?
C216 C217 H217 119.4 . . ?
N23 C218 C219 117.3(4) . . ?
N23 C218 H21G 108.0 . . ?
C219 C218 H21G 108.0 . . ?
N23 C218 H21H 108.0 . . ?
C219 C218 H21H 108.0 . . ?
H21G C218 H21H 107.2 . . ?
C224 C219 C220 117.4(4) . . ?
C224 C219 C218 120.7(4) . . ?
C220 C219 C218 121.9(4) . . ?
C221 C220 C219 122.0(5) . . ?
C221 C220 H220 119.0 . . ?
C219 C220 H220 119.0 . . ?
C222 C221 C220 119.9(5) . . ?
C222 C221 H221 120.1 . . ?
C220 C221 H221 120.1 . . ?
C221 C222 C223 119.7(5) . . ?
C221 C222 H222 120.1 . . ?
C223 C222 H222 120.1 . . ?
C222 C223 C224 120.3(5) . . ?
C222 C223 H223 119.8 . . ?
C224 C223 H223 119.8 . . ?
C219 C224 C223 120.7(5) . . ?
C219 C224 H224 119.7 . . ?
C223 C224 H224 119.7 . . ?
C230 C225 N25 120.7(4) . . ?
C230 C225 C226 119.4(4) . . ?
N25 C225 C226 119.9(4) . . ?
C227 C226 C225 119.1(4) . . ?
C227 C226 C234 119.3(4) . . ?
C225 C226 C234 121.5(4) . . ?
C228 C227 C226 121.7(4) . . ?
C228 C227 H227 119.2 . . ?
C226 C227 H227 119.2 . . ?
C227 C228 C229 119.0(4) . . ?
C227 C228 H228 120.5 . . ?
C229 C228 H228 120.5 . . ?
C228 C229 C230 121.5(5) . . ?
C228 C229 H229 119.3 . . ?
C230 C229 H229 119.3 . . ?
C229 C230 C225 119.3(4) . . ?
C229 C230 C231 116.9(4) . . ?
C225 C230 C231 123.6(4) . . ?
C230 C231 C233 110.8(4) . . ?
C230 C231 C232 113.7(4) . . ?
C233 C231 C232 110.2(4) . . ?
C230 C231 H231 107.3 . . ?
C233 C231 H231 107.3 . . ?
C232 C231 H231 107.3 . . ?
C231 C232 H23C 109.5 . . ?
C231 C232 H23D 109.5 . . ?
H23C C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23C C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
C231 C233 H23F 109.5 . . ?
C231 C233 H23G 109.5 . . ?
H23F C233 H23G 109.5 . . ?
C231 C233 H23H 109.5 . . ?
H23F C233 H23H 109.5 . . ?
H23G C233 H23H 109.5 . . ?
C35A C234 C36B 122.2(9) . . ?
C35A C234 C226 115.3(7) . . ?
C36B C234 C226 120.9(8) . . ?
C35A C234 C36A 116.8(7) . . ?
C36B C234 C36A 51.4(8) . . ?
C226 C234 C36A 112.1(6) . . ?
C35A C234 C35B 53.0(8) . . ?
C36B C234 C35B 112.9(9) . . ?
C226 C234 C35B 111.3(7) . . ?
C36A C234 C35B 72.4(8) . . ?
C35A C234 H234 103.5 . . ?
C36B C234 H234 52.2 . . ?
C226 C234 H234 103.5 . . ?
C36A C234 H234 103.5 . . ?
C35B C234 H234 143.9 . . ?
C234 C35A H35A 109.5 . . ?
C234 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C234 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C234 C36A H36A 109.5 . . ?
C234 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C234 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C234 C35B H35D 109.5 . . ?
C234 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C234 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C234 C36B H36D 109.5 . . ?
C234 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C234 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C43 O41 C42 115.1(10) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O41 C42 C41 106.9(13) . . ?
O41 C42 H42A 110.3 . . ?
C41 C42 H42A 110.3 . . ?
O41 C42 H42B 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
C44 C43 O41 109.4(10) . . ?
C44 C43 H43A 109.8 . . ?
O41 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
O41 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 O51 C52 112.7(11) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O51 C52 C51 106.4(13) . . ?
O51 C52 H52A 110.5 . . ?
C51 C52 H52A 110.5 . . ?
O51 C52 H52B 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.6 . . ?
O51 C53 C54 105.6(9) . . ?
O51 C53 H53A 110.6 . . ?
C54 C53 H53A 110.6 . . ?
O51 C53 H53B 110.6 . . ?
C54 C53 H53B 110.6 . . ?
H53A C53 H53B 108.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 O61 C63 112.8(9) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O61 C62 C61 108.8(8) . . ?
O61 C62 H62A 109.9 . . ?
C61 C62 H62A 109.9 . . ?
O61 C62 H62B 109.9 . . ?
C61 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
O61 C63 C64 113.0(13) . . ?
O61 C63 H63A 109.0 . . ?
C64 C63 H63A 109.0 . . ?
O61 C63 H63B 109.0 . . ?
C64 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr11 N12 2.070(3) . ?
Zr11 N14 2.073(3) . ?
Zr11 N15 2.140(3) . ?
Zr11 N13 2.485(3) . ?
Zr11 Cl11 2.4984(11) . ?
Zr11 N11 2.554(3) . ?
N11 C11 1.487(5) . ?
N11 C110 1.491(5) . ?
N11 C111 1.506(5) . ?
N12 C12 1.450(5) . ?
N12 C13 1.468(5) . ?
N13 C16 1.482(5) . ?
N13 C15 1.488(5) . ?
N13 C118 1.518(5) . ?
N14 C18 1.448(5) . ?
N14 C17 1.461(5) . ?
N15 C125 1.401(5) . ?
N15 H15 0.8800 . ?
Zr21 N24 2.062(3) . ?
Zr21 N22 2.083(4) . ?
Zr21 N25 2.133(3) . ?
Zr21 Cl21 2.4845(11) . ?
Zr21 N23 2.492(4) . ?
Zr21 N21 2.495(3) . ?
N21 C210 1.484(5) . ?
N21 C21 1.484(5) . ?
N21 C211 1.495(5) . ?
N22 C22 1.445(6) . ?
N22 C23 1.468(5) . ?
N23 C26 1.474(5) . ?
N23 C25 1.491(5) . ?
N23 C218 1.502(6) . ?
N24 C27 1.453(5) . ?
N24 C28 1.471(5) . ?
N25 C225 1.411(5) . ?
N25 H25 0.8800 . ?
C11 C12 1.509(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.528(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.498(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.525(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C110 1.518(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.523(5) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 C113 1.386(6) . ?
C112 C117 1.389(6) . ?
C113 C114 1.386(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.375(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.376(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.384(6) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C119 1.528(6) . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C119 C124 1.386(7) . ?
C119 C120 1.394(7) . ?
C120 C121 1.390(7) . ?
C120 H120 0.9500 . ?
C121 C122 1.368(9) . ?
C121 H121 0.9500 . ?
C122 C123 1.369(9) . ?
C122 H122 0.9500 . ?
C123 C124 1.392(7) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C130 1.412(5) . ?
C125 C126 1.431(5) . ?
C126 C127 1.390(6) . ?
C126 C131 1.518(6) . ?
C127 C128 1.376(6) . ?
C127 H127 0.9500 . ?
C128 C129 1.374(6) . ?
C128 H128 0.9500 . ?
C129 C130 1.389(6) . ?
C129 H129 0.9500 . ?
C130 C134 1.508(6) . ?
C131 C132 1.520(6) . ?
C131 C133 1.538(6) . ?
C131 H131 1.0000 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C134 C136 1.532(7) . ?
C134 C135 1.542(7) . ?
C134 H134 1.0000 . ?
C135 H13I 0.9800 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C21 C22 1.499(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.509(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.507(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.513(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.509(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C210 1.524(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C210 H21C 0.9900 . ?
C210 H21D 0.9900 . ?
C211 C212 1.517(6) . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C212 C217 1.378(7) . ?
C212 C213 1.384(7) . ?
C213 C214 1.382(7) . ?
C213 H213 0.9500 . ?
C214 C215 1.369(8) . ?
C214 H214 0.9500 . ?
C215 C216 1.361(9) . ?
C215 H215 0.9500 . ?
C216 C217 1.396(8) . ?
C216 H216 0.9500 . ?
C217 H217 0.9500 . ?
C218 C219 1.511(6) . ?
C218 H21G 0.9900 . ?
C218 H21H 0.9900 . ?
C219 C224 1.389(6) . ?
C219 C220 1.390(7) . ?
C220 C221 1.376(7) . ?
C220 H220 0.9500 . ?
C221 C222 1.373(7) . ?
C221 H221 0.9500 . ?
C222 C223 1.374(7) . ?
C222 H222 0.9500 . ?
C223 C224 1.392(7) . ?
C223 H223 0.9500 . ?
C224 H224 0.9500 . ?
C225 C230 1.400(6) . ?
C225 C226 1.415(6) . ?
C226 C227 1.391(6) . ?
C226 C234 1.504(7) . ?
C227 C228 1.376(7) . ?
C227 H227 0.9500 . ?
C228 C229 1.383(6) . ?
C228 H228 0.9500 . ?
C229 C230 1.397(6) . ?
C229 H229 0.9500 . ?
C230 C231 1.510(6) . ?
C231 C233 1.517(6) . ?
C231 C232 1.543(6) . ?
C231 H231 1.0000 . ?
C232 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C233 H23F 0.9800 . ?
C233 H23G 0.9800 . ?
C233 H23H 0.9800 . ?
C234 C35A 1.360(11) . ?
C234 C36B 1.369(14) . ?
C234 C36A 1.573(11) . ?
C234 C35B 1.651(14) . ?
C234 H234 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
O41 C43 1.446(10) . ?
O41 C42 1.465(15) . ?
C41 C42 1.531(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.316(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O51 C53 1.390(11) . ?
O51 C52 1.485(13) . ?
C51 C52 1.53(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.497(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O61 C62 1.379(10) . ?
O61 C63 1.527(14) . ?
C61 C62 1.471(13) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.540(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 Zr11 N11 C11 -40.6(2) . . . . ?
N14 Zr11 N11 C11 81.7(2) . . . . ?
N15 Zr11 N11 C11 -178.0(2) . . . . ?
N13 Zr11 N11 C11 23.4(3) . . . . ?
Cl11 Zr11 N11 C11 -111.0(2) . . . . ?
N12 Zr11 N11 C110 -158.4(3) . . . . ?
N14 Zr11 N11 C110 -36.1(3) . . . . ?
N15 Zr11 N11 C110 64.2(3) . . . . ?
N13 Zr11 N11 C110 -94.4(3) . . . . ?
Cl11 Zr11 N11 C110 131.2(2) . . . . ?
N12 Zr11 N11 C111 74.7(2) . . . . ?
N14 Zr11 N11 C111 -163.0(3) . . . . ?
N15 Zr11 N11 C111 -62.7(2) . . . . ?
N13 Zr11 N11 C111 138.7(2) . . . . ?
Cl11 Zr11 N11 C111 4.3(3) . . . . ?
N14 Zr11 N12 C12 -43.5(3) . . . . ?
N15 Zr11 N12 C12 81.4(3) . . . . ?
N13 Zr11 N12 C12 -108.7(3) . . . . ?
Cl11 Zr11 N12 C12 172.5(3) . . . . ?
N11 Zr11 N12 C12 24.5(3) . . . . ?
N14 Zr11 N12 C13 113.7(3) . . . . ?
N15 Zr11 N12 C13 -121.4(3) . . . . ?
N13 Zr11 N12 C13 48.5(3) . . . . ?
Cl11 Zr11 N12 C13 -30.3(3) . . . . ?
N11 Zr11 N12 C13 -178.3(3) . . . . ?
N12 Zr11 N13 C16 84.1(2) . . . . ?
N14 Zr11 N13 C16 -36.6(2) . . . . ?
N15 Zr11 N13 C16 -111.3(3) . . . . ?
Cl11 Zr11 N13 C16 -178.4(2) . . . . ?
N11 Zr11 N13 C16 25.6(3) . . . . ?
N12 Zr11 N13 C15 -35.7(3) . . . . ?
N14 Zr11 N13 C15 -156.4(3) . . . . ?
N15 Zr11 N13 C15 128.8(3) . . . . ?
Cl11 Zr11 N13 C15 61.7(3) . . . . ?
N11 Zr11 N13 C15 -94.2(3) . . . . ?
N12 Zr11 N13 C118 -159.3(3) . . . . ?
N14 Zr11 N13 C118 80.0(3) . . . . ?
N15 Zr11 N13 C118 5.3(4) . . . . ?
Cl11 Zr11 N13 C118 -61.8(2) . . . . ?
N11 Zr11 N13 C118 142.2(2) . . . . ?
N12 Zr11 N14 C18 112.6(3) . . . . ?
N15 Zr11 N14 C18 -26.4(3) . . . . ?
N13 Zr11 N14 C18 -175.8(3) . . . . ?
Cl11 Zr11 N14 C18 -120.0(3) . . . . ?
N11 Zr11 N14 C18 50.4(3) . . . . ?
N12 Zr11 N14 C17 -50.9(3) . . . . ?
N15 Zr11 N14 C17 170.1(3) . . . . ?
N13 Zr11 N14 C17 20.6(3) . . . . ?
Cl11 Zr11 N14 C17 76.4(3) . . . . ?
N11 Zr11 N14 C17 -113.2(3) . . . . ?
N12 Zr11 N15 C125 130.1(4) . . . . ?
N14 Zr11 N15 C125 -98.0(4) . . . . ?
N13 Zr11 N15 C125 -30.4(5) . . . . ?
Cl11 Zr11 N15 C125 34.7(4) . . . . ?
N11 Zr11 N15 C125 -176.3(4) . . . . ?
N24 Zr21 N21 C210 37.5(3) . . . . ?
N22 Zr21 N21 C210 157.9(3) . . . . ?
N25 Zr21 N21 C210 -63.5(3) . . . . ?
Cl21 Zr21 N21 C210 -128.7(2) . . . . ?
N23 Zr21 N21 C210 96.6(3) . . . . ?
N24 Zr21 N21 C21 -79.9(3) . . . . ?
N22 Zr21 N21 C21 40.5(2) . . . . ?
N25 Zr21 N21 C21 179.1(3) . . . . ?
Cl21 Zr21 N21 C21 113.9(2) . . . . ?
N23 Zr21 N21 C21 -20.8(3) . . . . ?
N24 Zr21 N21 C211 163.6(3) . . . . ?
N22 Zr21 N21 C211 -76.0(3) . . . . ?
N25 Zr21 N21 C211 62.5(3) . . . . ?
Cl21 Zr21 N21 C211 -2.7(3) . . . . ?
N23 Zr21 N21 C211 -137.4(3) . . . . ?
N24 Zr21 N22 C22 45.8(4) . . . . ?
N25 Zr21 N22 C22 -82.7(4) . . . . ?
Cl21 Zr21 N22 C22 -170.6(3) . . . . ?
N23 Zr21 N22 C22 110.7(4) . . . . ?
N21 Zr21 N22 C22 -25.0(3) . . . . ?
N24 Zr21 N22 C23 -112.7(3) . . . . ?
N25 Zr21 N22 C23 118.8(3) . . . . ?
Cl21 Zr21 N22 C23 30.9(3) . . . . ?
N23 Zr21 N22 C23 -47.9(3) . . . . ?
N21 Zr21 N22 C23 176.4(4) . . . . ?
N24 Zr21 N23 C26 36.0(3) . . . . ?
N22 Zr21 N23 C26 -84.3(3) . . . . ?
N25 Zr21 N23 C26 114.7(3) . . . . ?
Cl21 Zr21 N23 C26 177.5(3) . . . . ?
N21 Zr21 N23 C26 -27.5(3) . . . . ?
N24 Zr21 N23 C25 156.2(3) . . . . ?
N22 Zr21 N23 C25 35.9(3) . . . . ?
N25 Zr21 N23 C25 -125.1(3) . . . . ?
Cl21 Zr21 N23 C25 -62.3(3) . . . . ?
N21 Zr21 N23 C25 92.7(3) . . . . ?
N24 Zr21 N23 C218 -80.7(3) . . . . ?
N22 Zr21 N23 C218 159.0(3) . . . . ?
N25 Zr21 N23 C218 -2.0(4) . . . . ?
Cl21 Zr21 N23 C218 60.8(2) . . . . ?
N21 Zr21 N23 C218 -144.3(2) . . . . ?
N22 Zr21 N24 C27 51.9(4) . . . . ?
N25 Zr21 N24 C27 -165.8(3) . . . . ?
Cl21 Zr21 N24 C27 -75.0(4) . . . . ?
N23 Zr21 N24 C27 -18.7(3) . . . . ?
N21 Zr21 N24 C27 115.9(3) . . . . ?
N22 Zr21 N24 C28 -113.9(3) . . . . ?
N25 Zr21 N24 C28 28.4(3) . . . . ?
Cl21 Zr21 N24 C28 119.2(3) . . . . ?
N23 Zr21 N24 C28 175.5(3) . . . . ?
N21 Zr21 N24 C28 -49.9(3) . . . . ?
N24 Zr21 N25 C225 104.7(4) . . . . ?
N22 Zr21 N25 C225 -121.2(4) . . . . ?
Cl21 Zr21 N25 C225 -27.5(4) . . . . ?
N23 Zr21 N25 C225 34.2(5) . . . . ?
N21 Zr21 N25 C225 -175.2(4) . . . . ?
C110 N11 C11 C12 176.5(3) . . . . ?
C111 N11 C11 C12 -63.8(4) . . . . ?
Zr11 N11 C11 C12 53.7(3) . . . . ?
C13 N12 C12 C11 -161.2(3) . . . . ?
Zr11 N12 C12 C11 -2.0(4) . . . . ?
N11 C11 C12 N12 -41.1(4) . . . . ?
C12 N12 C13 C14 84.9(4) . . . . ?
Zr11 N12 C13 C14 -74.9(4) . . . . ?
N12 C13 C14 C15 71.4(5) . . . . ?
C16 N13 C15 C14 -67.4(5) . . . . ?
C118 N13 C15 C14 170.8(4) . . . . ?
Zr11 N13 C15 C14 47.6(4) . . . . ?
C13 C14 C15 N13 -61.1(5) . . . . ?
C15 N13 C16 C17 174.3(3) . . . . ?
C118 N13 C16 C17 -65.1(4) . . . . ?
Zr11 N13 C16 C17 49.6(3) . . . . ?
C18 N14 C17 C16 -164.6(3) . . . . ?
Zr11 N14 C17 C16 0.5(4) . . . . ?
N13 C16 C17 N14 -38.0(4) . . . . ?
C17 N14 C18 C19 88.0(4) . . . . ?
Zr11 N14 C18 C19 -77.2(4) . . . . ?
N14 C18 C19 C110 71.0(5) . . . . ?
C11 N11 C110 C19 -63.8(4) . . . . ?
C111 N11 C110 C19 175.9(3) . . . . ?
Zr11 N11 C110 C19 47.2(4) . . . . ?
C18 C19 C110 N11 -60.1(5) . . . . ?
C11 N11 C111 C112 -60.3(4) . . . . ?
C110 N11 C111 C112 60.4(4) . . . . ?
Zr11 N11 C111 C112 -168.4(3) . . . . ?
N11 C111 C112 C113 -88.8(5) . . . . ?
N11 C111 C112 C117 91.9(5) . . . . ?
C117 C112 C113 C114 -1.7(6) . . . . ?
C111 C112 C113 C114 178.9(4) . . . . ?
C112 C113 C114 C115 0.4(7) . . . . ?
C113 C114 C115 C116 1.7(7) . . . . ?
C114 C115 C116 C117 -2.3(7) . . . . ?
C115 C116 C117 C112 1.0(7) . . . . ?
C113 C112 C117 C116 1.1(6) . . . . ?
C111 C112 C117 C116 -179.6(4) . . . . ?
C16 N13 C118 C119 -50.8(5) . . . . ?
C15 N13 C118 C119 70.6(5) . . . . ?
Zr11 N13 C118 C119 -161.1(3) . . . . ?
N13 C118 C119 C124 108.9(5) . . . . ?
N13 C118 C119 C120 -73.9(5) . . . . ?
C124 C119 C120 C121 -3.7(7) . . . . ?
C118 C119 C120 C121 179.1(4) . . . . ?
C119 C120 C121 C122 2.2(7) . . . . ?
C120 C121 C122 C123 0.8(8) . . . . ?
C121 C122 C123 C124 -2.2(8) . . . . ?
C120 C119 C124 C123 2.3(7) . . . . ?
C118 C119 C124 C123 179.6(4) . . . . ?
C122 C123 C124 C119 0.7(7) . . . . ?
Zr11 N15 C125 C130 39.9(6) . . . . ?
Zr11 N15 C125 C126 -139.6(4) . . . . ?
N15 C125 C126 C127 -179.9(4) . . . . ?
C130 C125 C126 C127 0.5(6) . . . . ?
N15 C125 C126 C131 -1.9(6) . . . . ?
C130 C125 C126 C131 178.6(4) . . . . ?
C125 C126 C127 C128 0.1(6) . . . . ?
C131 C126 C127 C128 -177.9(4) . . . . ?
C126 C127 C128 C129 -0.4(6) . . . . ?
C127 C128 C129 C130 0.0(6) . . . . ?
C128 C129 C130 C125 0.6(6) . . . . ?
C128 C129 C130 C134 178.1(4) . . . . ?
N15 C125 C130 C129 179.6(4) . . . . ?
C126 C125 C130 C129 -0.9(6) . . . . ?
N15 C125 C130 C134 2.2(6) . . . . ?
C126 C125 C130 C134 -178.2(4) . . . . ?
C127 C126 C131 C132 -26.4(6) . . . . ?
C125 C126 C131 C132 155.6(4) . . . . ?
C127 C126 C131 C133 96.9(4) . . . . ?
C125 C126 C131 C133 -81.1(5) . . . . ?
C129 C130 C134 C136 55.2(6) . . . . ?
C125 C130 C134 C136 -127.5(4) . . . . ?
C129 C130 C134 C135 -69.8(5) . . . . ?
C125 C130 C134 C135 107.6(5) . . . . ?
C210 N21 C21 C22 -175.3(4) . . . . ?
C211 N21 C21 C22 64.5(5) . . . . ?
Zr21 N21 C21 C22 -53.4(4) . . . . ?
C23 N22 C22 C21 163.4(4) . . . . ?
Zr21 N22 C22 C21 2.9(5) . . . . ?
N21 C21 C22 N22 39.2(5) . . . . ?
C22 N22 C23 C24 -86.0(5) . . . . ?
Zr21 N22 C23 C24 74.7(5) . . . . ?
N22 C23 C24 C25 -72.5(5) . . . . ?
C26 N23 C25 C24 65.5(5) . . . . ?
C218 N23 C25 C24 -173.0(4) . . . . ?
Zr21 N23 C25 C24 -49.5(5) . . . . ?
C23 C24 C25 N23 63.5(5) . . . . ?
C25 N23 C26 C27 -174.9(4) . . . . ?
C218 N23 C26 C27 65.2(5) . . . . ?
Zr21 N23 C26 C27 -50.2(4) . . . . ?
C28 N24 C27 C26 163.7(4) . . . . ?
Zr21 N24 C27 C26 -3.2(5) . . . . ?
N23 C26 C27 N24 40.1(5) . . . . ?
C27 N24 C28 C29 -92.6(4) . . . . ?
Zr21 N24 C28 C29 74.7(4) . . . . ?
N24 C28 C29 C210 -69.3(5) . . . . ?
C21 N21 C210 C29 62.5(5) . . . . ?
C211 N21 C210 C29 -176.6(4) . . . . ?
Zr21 N21 C210 C29 -49.0(4) . . . . ?
C28 C29 C210 N21 61.0(5) . . . . ?
C210 N21 C211 C212 -59.9(5) . . . . ?
C21 N21 C211 C212 60.6(5) . . . . ?
Zr21 N21 C211 C212 170.4(3) . . . . ?
N21 C211 C212 C217 -87.9(6) . . . . ?
N21 C211 C212 C213 92.9(5) . . . . ?
C217 C212 C213 C214 0.1(7) . . . . ?
C211 C212 C213 C214 179.3(4) . . . . ?
C212 C213 C214 C215 1.1(8) . . . . ?
C213 C214 C215 C216 -1.7(9) . . . . ?
C214 C215 C216 C217 1.3(10) . . . . ?
C213 C212 C217 C216 -0.6(8) . . . . ?
C211 C212 C217 C216 -179.8(5) . . . . ?
C215 C216 C217 C212 -0.1(10) . . . . ?
C26 N23 C218 C219 65.2(5) . . . . ?
C25 N23 C218 C219 -56.1(5) . . . . ?
Zr21 N23 C218 C219 175.6(3) . . . . ?
N23 C218 C219 C224 89.9(5) . . . . ?
N23 C218 C219 C220 -92.4(5) . . . . ?
C224 C219 C220 C221 -0.6(7) . . . . ?
C218 C219 C220 C221 -178.4(5) . . . . ?
C219 C220 C221 C222 0.1(8) . . . . ?
C220 C221 C222 C223 0.4(8) . . . . ?
C221 C222 C223 C224 -0.5(8) . . . . ?
C220 C219 C224 C223 0.5(7) . . . . ?
C218 C219 C224 C223 178.3(5) . . . . ?
C222 C223 C224 C219 0.0(8) . . . . ?
Zr21 N25 C225 C230 -50.9(5) . . . . ?
Zr21 N25 C225 C226 129.6(4) . . . . ?
C230 C225 C226 C227 -1.8(6) . . . . ?
N25 C225 C226 C227 177.7(4) . . . . ?
C230 C225 C226 C234 176.4(4) . . . . ?
N25 C225 C226 C234 -4.0(6) . . . . ?
C225 C226 C227 C228 0.4(7) . . . . ?
C234 C226 C227 C228 -177.9(5) . . . . ?
C226 C227 C228 C229 1.3(7) . . . . ?
C227 C228 C229 C230 -1.6(6) . . . . ?
C228 C229 C230 C225 0.2(6) . . . . ?
C228 C229 C230 C231 -174.5(4) . . . . ?
N25 C225 C230 C229 -178.0(4) . . . . ?
C226 C225 C230 C229 1.5(6) . . . . ?
N25 C225 C230 C231 -3.8(6) . . . . ?
C226 C225 C230 C231 175.8(4) . . . . ?
C229 C230 C231 C233 72.3(5) . . . . ?
C225 C230 C231 C233 -102.0(5) . . . . ?
C229 C230 C231 C232 -52.4(5) . . . . ?
C225 C230 C231 C232 133.3(4) . . . . ?
C227 C226 C234 C35A 104.8(7) . . . . ?
C225 C226 C234 C35A -73.4(8) . . . . ?
C227 C226 C234 C36B -89.2(10) . . . . ?
C225 C226 C234 C36B 92.5(10) . . . . ?
C227 C226 C234 C36A -32.1(8) . . . . ?
C225 C226 C234 C36A 149.7(6) . . . . ?
C227 C226 C234 C35B 46.8(9) . . . . ?
C225 C226 C234 C35B -131.4(8) . . . . ?
C43 O41 C42 C41 -175.6(10) . . . . ?
C42 O41 C43 C44 179.8(12) . . . . ?
C53 O51 C52 C51 180.0(17) . . . . ?
C52 O51 C53 C54 -176.2(10) . . . . ?
C63 O61 C62 C61 175.2(11) . . . . ?
C62 O61 C63 C64 -179.9(14) . . . . ?
