# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2100619'
loop_
_audit_author_name
_audit_author_address
'Xinlong Wang'
;Northeast Normal University
China
;
_audit_update_record             
;
2021-07-31 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_audit_creation_date             2021-07-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H62 Cl2 Mn N6 O20 Zr6, 2(Cl), 2(C3 H7 N O)'
_chemical_formula_sum            'C72 H76 Cl4 Mn N8 O22 Zr6'
_chemical_formula_weight         2149.46
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1927(10)
_cell_length_b                   12.9714(11)
_cell_length_c                   21.8377(19)
_cell_angle_alpha                80.980(5)
_cell_angle_beta                 77.033(5)
_cell_angle_gamma                76.035(5)
_cell_volume                     2980.6(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6963
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1073
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2068
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73007
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.133
_diffrn_reflns_theta_max         25.133
_diffrn_reflns_theta_min         2.889
_diffrn_ambient_temperature      173.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.9
_diffrn_source_power             0.0405
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5970
_reflns_number_total             10595
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10595
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0926P)²+1.9322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C22 \\sim C19 \\sim C27 \\sim C21 \\sim C25: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.03 within 3.8A
C20 \\sim C11 \\sim C17 \\sim C15 \\sim C26: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.03 within 3.8A
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 O3(H3), O2(H2), O4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C22(H22), N4(H4A), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
3.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.37500(7) 0.43613(5) 0.32695(3) 0.0289(2) Uani 1 1 d . . . . .
Zr2 Zr 0.62411(7) 0.50961(5) 0.35337(3) 0.0286(2) Uani 1 1 d . . . . .
Zr3 Zr 0.62643(7) 0.25071(5) 0.35530(3) 0.0330(2) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 1.0000 0.0000 0.0417(5) Uani 1 2 d S . P . .
Cl1 Cl 0.7507(2) 0.30959(18) 0.53253(10) 0.0596(7) Uani 1 1 d . . . . .
Cl2 Cl 0.2680(2) 1.04306(18) 0.02964(10) 0.0563(6) Uani 1 1 d . . . . .
O1 O 0.5694(4) 0.4018(3) 0.3102(2) 0.0275(11) Uani 1 1 d . . . . .
O3 O 0.4267(5) 0.5319(4) 0.3830(2) 0.0316(12) Uani 1 1 d . . . . .
H3 H 0.3747 0.5739 0.4134 0.038 Uiso 1 1 calc R U . . .
O2 O 0.6567(5) 0.3612(4) 0.4092(2) 0.0374(13) Uani 1 1 d . . . . .
H2 H 0.6793 0.3473 0.4486 0.045 Uiso 1 1 calc R U . . .
O4 O 0.4307(5) 0.2937(4) 0.3839(2) 0.0375(13) Uani 1 1 d . . . . .
H4 H 0.3796 0.2575 0.4150 0.045 Uiso 1 1 calc R U . . .
O5 O 0.4115(5) 0.5635(4) 0.2497(2) 0.0375(13) Uani 1 1 d . . . . .
O6 O 0.5856(5) 0.2081(4) 0.2686(2) 0.0453(14) Uani 1 1 d . . . . .
O7 O 0.8004(5) 0.4465(4) 0.2903(2) 0.0433(14) Uani 1 1 d . . . . .
O8 O 0.5799(5) 0.6103(4) 0.2672(2) 0.0399(13) Uani 1 1 d . . . . .
O9 O 0.4154(5) 0.3337(4) 0.2506(2) 0.0421(14) Uani 1 1 d . . . . .
O10 O 0.8035(5) 0.2732(4) 0.2923(3) 0.0472(14) Uani 1 1 d . . . . .
N1 N 0.1196(6) 0.1664(5) 0.5391(4) 0.0484(18) Uani 1 1 d . . . . .
N2 N 0.5153(7) 0.1052(6) 0.0735(3) 0.0516(19) Uani 1 1 d . . . . .
N3 N 0.5088(7) 0.8477(5) 0.0735(3) 0.0494(19) Uani 1 1 d . . . . .
C1 C 0.5033(9) 0.2561(7) 0.2359(4) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.4971(8) 0.6157(5) 0.2344(3) 0.0345(19) Uani 1 1 d . . . . .
O11 O 0.2885(7) 0.1725(6) 0.4599(4) 0.084(2) Uani 1 1 d . . . . .
C3 C 0.5115(8) 0.2066(6) 0.1781(4) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.8412(7) 0.3568(7) 0.2689(4) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.5010(8) 0.6903(6) 0.1776(3) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.4120(9) 0.2343(7) 0.1460(4) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.3426 0.2876 0.1589 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6105(9) 0.1304(8) 0.1558(5) 0.063(3) Uani 1 1 d . . . . .
H7 H 0.6782 0.1094 0.1764 0.076 Uiso 1 1 calc R U . . .
C8 C 0.9412(8) 0.3498(8) 0.2122(4) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.4173(10) 0.1825(7) 0.0958(4) 0.062(3) Uani 1 1 d . . . . .
H9 H 0.3493 0.2014 0.0754 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6053(9) 0.7323(7) 0.1525(4) 0.061(3) Uani 1 1 d . . . . .
H10 H 0.6761 0.7090 0.1707 0.073 Uiso 1 1 calc R U . . .
C11 C 0.1603(9) 0.5004(10) 0.3938(6) 0.080(2) Uani 1 1 d . U . . .
H11 H 0.1587 0.5206 0.4330 0.096 Uiso 1 1 calc R U . . .
C12 C 0.6131(10) 0.0820(8) 0.1019(4) 0.062(3) Uani 1 1 d . . . . .
H12 H 0.6846 0.0329 0.0860 0.074 Uiso 1 1 calc R U . . .
C13 C 0.6070(10) 0.8088(8) 0.1005(5) 0.066(3) Uani 1 1 d . . . . .
H13 H 0.6802 0.8336 0.0840 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4084(10) 0.8052(8) 0.0960(5) 0.069(3) Uani 1 1 d . . . . .
H14 H 0.3396 0.8289 0.0763 0.083 Uiso 1 1 calc R U . . .
C15 C 0.1657(9) 0.4056(10) 0.3172(6) 0.078(2) Uani 1 1 d . U . . .
H15 H 0.1676 0.3501 0.2945 0.094 Uiso 1 1 calc R U . . .
C16 C 0.2294(10) 0.1884(7) 0.5136(6) 0.063(3) Uani 1 1 d . . . . .
H16 H 0.2661 0.2190 0.5384 0.076 Uiso 1 1 calc R U . . .
C17 C 0.1600(9) 0.3962(10) 0.3797(6) 0.086(3) Uani 1 1 d . U . . .
H17 H 0.1565 0.3349 0.4081 0.103 Uiso 1 1 calc R U . . .
C18 C 0.4013(10) 0.7275(7) 0.1472(5) 0.068(3) Uani 1 1 d . . . . .
H18 H 0.3289 0.7004 0.1611 0.081 Uiso 1 1 calc R U . . .
C19 C 0.6777(12) 0.6881(8) 0.3574(5) 0.075(2) Uani 1 1 d . U . . .
H19 H 0.6733 0.7387 0.3223 0.090 Uiso 1 1 calc R U . . .
C20 C 0.1636(9) 0.5634(10) 0.3379(6) 0.084(3) Uani 1 1 d . U . . .
H20 H 0.1625 0.6361 0.3328 0.101 Uiso 1 1 calc R U . . .
C21 C 0.7473(11) 0.5541(8) 0.4257(5) 0.074(2) Uani 1 1 d . U . . .
H21 H 0.7988 0.4968 0.4449 0.089 Uiso 1 1 calc R U . . .
C22 C 0.5824(12) 0.6802(9) 0.4067(6) 0.079(2) Uani 1 1 d . U . . .
H22 H 0.5017 0.7225 0.4112 0.095 Uiso 1 1 calc R U . . .
N4 N 1.1244(11) 0.3430(10) 0.1042(5) 0.118(4) Uani 1 1 d . . . . .
H4A H 1.1809 0.3408 0.0702 0.142 Uiso 1 1 calc R U . . .
C23 C 0.7596(15) 0.1193(10) 0.4221(8) 0.094(4) Uani 1 1 d . U . . .
H23 H 0.8185 0.1455 0.4357 0.112 Uiso 1 1 calc R U . . .
C24 C 0.6667(18) 0.0483(7) 0.3677(6) 0.089(5) Uani 1 1 d . . . . .
H24 H 0.6520 0.0142 0.3366 0.107 Uiso 1 1 calc R U . . .
C25 C 0.6273(12) 0.5968(9) 0.4493(5) 0.077(2) Uani 1 1 d . U . . .
H25 H 0.5816 0.5742 0.4881 0.093 Uiso 1 1 calc R U . . .
C26 C 0.1684(9) 0.5066(10) 0.2918(6) 0.083(3) Uani 1 1 d . U . . .
H26 H 0.1728 0.5320 0.2493 0.099 Uiso 1 1 calc R U . . .
C27 C 0.7816(12) 0.6116(9) 0.3663(6) 0.079(2) Uani 1 1 d . U . . .
H27 H 0.8591 0.5997 0.3389 0.094 Uiso 1 1 calc R U . . .
C28 C 0.0596(10) 0.1852(8) 0.6024(5) 0.075(3) Uani 1 1 d . . . . .
H28A H 0.1219 0.1735 0.6281 0.113 Uiso 1 1 calc R U . . .
H28B H 0.0040 0.1371 0.6188 0.113 Uiso 1 1 calc R U . . .
H28C H 0.0126 0.2576 0.6030 0.113 Uiso 1 1 calc R U . . .
C29 C 0.9861(11) 0.4395(10) 0.1822(6) 0.087(4) Uani 1 1 d . . . . .
H29 H 0.9537 0.5045 0.1989 0.105 Uiso 1 1 calc R U . . .
C30 C 0.0583(10) 0.1204(9) 0.5016(6) 0.088(4) Uani 1 1 d . . . . .
H30A H -0.0004 0.1761 0.4827 0.132 Uiso 1 1 calc R U . . .
H30B H 0.0145 0.0696 0.5283 0.132 Uiso 1 1 calc R U . . .
H30C H 0.1200 0.0853 0.4690 0.132 Uiso 1 1 calc R U . . .
C31 C 0.9897(11) 0.2564(9) 0.1866(6) 0.095(4) Uani 1 1 d . . . . .
H31 H 0.9605 0.1952 0.2050 0.114 Uiso 1 1 calc R U . . .
C32 C 0.5836(12) 0.0774(9) 0.4179(8) 0.091(4) Uani 1 1 d . U . . .
H32 H 0.5003 0.0710 0.4276 0.110 Uiso 1 1 calc R U . . .
C33 C 0.7809(15) 0.0752(9) 0.3672(8) 0.105(5) Uani 1 1 d . . . . .
H33 H 0.8540 0.0652 0.3365 0.126 Uiso 1 1 calc R U . . .
C34 C 1.0835(14) 0.2525(12) 0.1327(7) 0.123(5) Uani 1 1 d . U . . .
H34 H 1.1188 0.1879 0.1158 0.147 Uiso 1 1 calc R U . . .
C35 C 1.0756(13) 0.4338(12) 0.1297(7) 0.116(5) Uani 1 1 d . . . . .
H35 H 1.1040 0.4951 0.1107 0.140 Uiso 1 1 calc R U . . .
C36 C 0.6444(15) 0.1200(8) 0.4537(5) 0.088(4) Uani 1 1 d . U . . .
H36 H 0.6098 0.1446 0.4929 0.106 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zr1 Zr2 3.3456(10) . ?
Zr1 Zr3 3.3369(11) . ?
Zr1 O1 2.071(5) . ?
Zr1 O3 2.125(5) . ?
Zr1 O4 2.103(5) . ?
Zr1 O5 2.211(5) . ?
Zr1 O9 2.195(5) . ?
Zr1 C11 2.537(10) . ?
Zr1 C15 2.527(10) . ?
Zr1 C17 2.561(10) . ?
Zr1 C20 2.523(11) . ?
Zr1 C26 2.516(10) . ?
Zr2 Zr3 3.3458(10) . ?
Zr2 O1 2.075(4) . ?
Zr2 O3 2.120(5) . ?
Zr2 O2 2.109(5) . ?
Zr2 O7 2.194(6) . ?
Zr2 O8 2.198(5) . ?
Zr2 C19 2.547(9) . ?
Zr2 C21 2.525(9) . ?
Zr2 C22 2.556(10) . ?
Zr2 C25 2.543(10) . ?
Zr2 C27 2.531(9) . ?
Zr3 O1 2.071(4) . ?
Zr3 O2 2.119(5) . ?
Zr3 O4 2.099(5) . ?
Zr3 O6 2.221(5) . ?
Zr3 O10 2.199(6) . ?
Zr3 C23 2.495(10) . ?
Zr3 C24 2.536(9) . ?
Zr3 C32 2.532(10) . ?
Zr3 C33 2.521(10) . ?
Zr3 C36 2.533(10) . ?
Mn1 Cl2 2.477(2) 2_675 ?
Mn1 Cl2 2.477(2) . ?
Mn1 N2 2.322(7) 2_665 ?
Mn1 N2 2.322(7) 1_565 ?
Mn1 N3 2.339(6) . ?
Mn1 N3 2.339(6) 2_675 ?
O3 H3 0.9300 . ?
O2 H2 0.9300 . ?
O4 H4 0.9300 . ?
O5 C2 1.260(9) . ?
O6 C1 1.276(9) . ?
O7 C4 1.266(9) . ?
O8 C2 1.276(9) . ?
O9 C1 1.251(10) . ?
O10 C4 1.251(9) . ?
N1 C16 1.309(12) . ?
N1 C28 1.426(11) . ?
N1 C30 1.449(11) . ?
N2 Mn1 2.322(7) 1_545 ?
N2 C9 1.352(11) . ?
N2 C12 1.327(11) . ?
N3 C13 1.318(11) . ?
N3 C14 1.332(11) . ?
C1 C3 1.479(10) . ?
C2 C5 1.448(10) . ?
O11 C16 1.232(12) . ?
C3 C6 1.392(11) . ?
C3 C7 1.350(11) . ?
C4 C8 1.468(12) . ?
C5 C10 1.374(12) . ?
C5 C18 1.375(11) . ?
C6 H6 0.9300 . ?
C6 C9 1.356(11) . ?
C7 H7 0.9300 . ?
C7 C12 1.410(12) . ?
C8 C29 1.389(13) . ?
C8 C31 1.355(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C13 1.385(11) . ?
C11 H11 0.9300 . ?
C11 C17 1.434(15) . ?
C11 C20 1.355(15) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C18 1.386(11) . ?
C15 H15 0.9300 . ?
C15 C17 1.340(15) . ?
C15 C26 1.344(15) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C22 1.345(14) . ?
C19 C27 1.364(14) . ?
C20 H20 0.9300 . ?
C20 C26 1.323(15) . ?
C21 H21 0.9300 . ?
C21 C25 1.340(14) . ?
C21 C27 1.414(14) . ?
C22 H22 0.9300 . ?
C22 C25 1.386(14) . ?
N4 H4A 0.8600 . ?
N4 C34 1.370(16) . ?
N4 C35 1.325(15) . ?
C23 H23 0.9300 . ?
C23 C33 1.358(17) . ?
C23 C36 1.317(16) . ?
C24 H24 0.9300 . ?
C24 C32 1.308(16) . ?
C24 C33 1.401(17) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C35 1.342(15) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C34 1.389(16) . ?
C32 H32 0.9300 . ?
C32 C36 1.391(17) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
Zr3 Zr1 Zr2 60.09(2) . . ?
O1 Zr1 Zr2 36.24(12) . . ?
O1 Zr1 Zr3 36.33(12) . . ?
O1 Zr1 O3 73.61(18) . . ?
O1 Zr1 O4 73.14(18) . . ?
O1 Zr1 O5 80.48(18) . . ?
O1 Zr1 O9 80.14(19) . . ?
O1 Zr1 C11 152.8(3) . . ?
O1 Zr1 C15 153.2(3) . . ?
O1 Zr1 C17 153.1(3) . . ?
O1 Zr1 C20 152.8(3) . . ?
O1 Zr1 C26 152.3(3) . . ?
O3 Zr1 Zr2 37.94(13) . . ?
O3 Zr1 Zr3 86.62(13) . . ?
O3 Zr1 O5 84.41(17) . . ?
O3 Zr1 O9 152.9(2) . . ?
O3 Zr1 C11 81.5(3) . . ?
O3 Zr1 C15 132.9(3) . . ?
O3 Zr1 C17 109.4(3) . . ?
O3 Zr1 C20 87.4(3) . . ?
O3 Zr1 C26 116.9(3) . . ?
O4 Zr1 Zr2 86.16(14) . . ?
O4 Zr1 Zr3 37.38(14) . . ?
O4 Zr1 O3 93.40(18) . . ?
O4 Zr1 O5 153.0(2) . . ?
O4 Zr1 O9 85.27(19) . . ?
O4 Zr1 C11 98.1(3) . . ?
O4 Zr1 C15 97.6(3) . . ?
O4 Zr1 C17 79.9(3) . . ?
O4 Zr1 C20 128.4(3) . . ?
O4 Zr1 C26 128.1(3) . . ?
O5 Zr1 Zr2 75.60(13) . . ?
O5 Zr1 Zr3 115.68(14) . . ?
O5 Zr1 C11 108.1(3) . . ?
O5 Zr1 C15 103.5(3) . . ?
O5 Zr1 C17 126.2(3) . . ?
O5 Zr1 C20 78.4(3) . . ?
O5 Zr1 C26 75.5(3) . . ?
O9 Zr1 Zr2 115.09(15) . . ?
O9 Zr1 Zr3 75.92(15) . . ?
O9 Zr1 O5 84.72(19) . . ?
O9 Zr1 C11 125.6(3) . . ?
O9 Zr1 C15 74.0(3) . . ?
O9 Zr1 C17 97.1(3) . . ?
O9 Zr1 C20 114.5(3) . . ?
O9 Zr1 C26 84.1(3) . . ?
C11 Zr1 Zr2 119.3(2) . . ?
C11 Zr1 Zr3 133.1(3) . . ?
C11 Zr1 C17 32.7(3) . . ?
C15 Zr1 Zr2 170.6(3) . . ?
C15 Zr1 Zr3 127.2(3) . . ?
C15 Zr1 C11 51.7(4) . . ?
C15 Zr1 C17 30.5(3) . . ?
C17 Zr1 Zr2 143.7(3) . . ?
C17 Zr1 Zr3 116.8(3) . . ?
C20 Zr1 Zr2 120.6(3) . . ?
C20 Zr1 Zr3 164.0(3) . . ?
C20 Zr1 C11 31.1(3) . . ?
C20 Zr1 C15 50.6(4) . . ?
C20 Zr1 C17 51.9(4) . . ?
C26 Zr1 Zr2 143.3(3) . . ?
C26 Zr1 Zr3 155.6(3) . . ?
C26 Zr1 C11 51.6(4) . . ?
C26 Zr1 C15 30.9(3) . . ?
C26 Zr1 C17 51.5(4) . . ?
C26 Zr1 C20 30.4(3) . . ?
Zr1 Zr2 Zr3 59.83(2) . . ?
O1 Zr2 Zr1 36.17(13) . . ?
O1 Zr2 Zr3 36.16(12) . . ?
O1 Zr2 O3 73.65(18) . . ?
O1 Zr2 O2 73.31(17) . . ?
O1 Zr2 O7 78.83(19) . . ?
O1 Zr2 O8 79.81(17) . . ?
O1 Zr2 C19 153.6(3) . . ?
O1 Zr2 C21 152.1(3) . . ?
O1 Zr2 C22 152.8(3) . . ?
O1 Zr2 C25 152.5(3) . . ?
O1 Zr2 C27 152.5(3) . . ?
O3 Zr2 Zr1 38.04(12) . . ?
O3 Zr2 Zr3 86.47(12) . . ?
O3 Zr2 O7 151.55(19) . . ?
O3 Zr2 O8 84.70(18) . . ?
O3 Zr2 C19 106.2(3) . . ?
O3 Zr2 C21 118.1(3) . . ?
O3 Zr2 C22 81.0(3) . . ?
O3 Zr2 C25 88.1(3) . . ?
O3 Zr2 C27 132.9(3) . . ?
O2 Zr2 Zr1 85.85(14) . . ?
O2 Zr2 Zr3 37.81(13) . . ?
O2 Zr2 O3 92.74(19) . . ?
O2 Zr2 O7 86.1(2) . . ?
O2 Zr2 O8 152.59(18) . . ?
O2 Zr2 C19 132.4(3) . . ?
O2 Zr2 C21 80.7(3) . . ?
O2 Zr2 C22 118.4(3) . . ?
O2 Zr2 C25 87.5(3) . . ?
O2 Zr2 C27 107.4(3) . . ?
O7 Zr2 Zr1 113.65(14) . . ?
O7 Zr2 Zr3 75.26(14) . . ?
O7 Zr2 O8 83.5(2) . . ?
O7 Zr2 C19 95.2(3) . . ?
O7 Zr2 C21 89.8(3) . . ?
O7 Zr2 C22 124.3(3) . . ?
O7 Zr2 C25 120.2(3) . . ?
O7 Zr2 C27 73.8(3) . . ?
O8 Zr2 Zr1 75.35(13) . . ?
O8 Zr2 Zr3 114.81(13) . . ?
O8 Zr2 C19 74.0(3) . . ?
O8 Zr2 C21 124.5(3) . . ?
O8 Zr2 C22 88.2(3) . . ?
O8 Zr2 C25 119.6(3) . . ?
O8 Zr2 C27 94.0(3) . . ?
C19 Zr2 Zr1 134.6(3) . . ?
C19 Zr2 Zr3 165.6(3) . . ?
C19 Zr2 C22 30.6(3) . . ?
C21 Zr2 Zr1 152.1(3) . . ?
C21 Zr2 Zr3 116.4(2) . . ?
C21 Zr2 C19 51.8(3) . . ?
C21 Zr2 C22 51.8(4) . . ?
C21 Zr2 C25 30.7(3) . . ?
C21 Zr2 C27 32.5(3) . . ?
C22 Zr2 Zr1 117.1(3) . . ?
C22 Zr2 Zr3 152.7(3) . . ?
C25 Zr2 Zr1 125.1(3) . . ?
C25 Zr2 Zr3 124.5(3) . . ?
C25 Zr2 C19 51.1(3) . . ?
C25 Zr2 C22 31.6(3) . . ?
C27 Zr2 Zr1 165.6(3) . . ?
C27 Zr2 Zr3 134.4(3) . . ?
C27 Zr2 C19 31.2(3) . . ?
C27 Zr2 C22 51.9(4) . . ?
C27 Zr2 C25 52.0(4) . . ?
Zr1 Zr3 Zr2 60.08(2) . . ?
O1 Zr3 Zr1 36.34(13) . . ?
O1 Zr3 Zr2 36.23(12) . . ?
O1 Zr3 O2 73.18(17) . . ?
O1 Zr3 O4 73.22(18) . . ?
O1 Zr3 O6 79.77(18) . . ?
O1 Zr3 O10 79.34(19) . . ?
O1 Zr3 C23 152.6(3) . . ?
O1 Zr3 C24 154.3(3) . . ?
O1 Zr3 C32 152.4(3) . . ?
O1 Zr3 C33 152.7(3) . . ?
O1 Zr3 C36 152.1(3) . . ?
O2 Zr3 Zr1 85.92(14) . . ?
O2 Zr3 Zr2 37.60(12) . . ?
O2 Zr3 O6 152.26(18) . . ?
O2 Zr3 O10 85.8(2) . . ?
O2 Zr3 C23 82.7(4) . . ?
O2 Zr3 C24 132.5(3) . . ?
O2 Zr3 C32 114.9(4) . . ?
O2 Zr3 C33 110.2(5) . . ?
O2 Zr3 C36 84.8(3) . . ?
O4 Zr3 Zr1 37.46(13) . . ?
O4 Zr3 Zr2 86.21(13) . . ?
O4 Zr3 O2 92.70(19) . . ?
O4 Zr3 O6 85.2(2) . . ?
O4 Zr3 O10 151.70(19) . . ?
O4 Zr3 C23 121.7(4) . . ?
O4 Zr3 C24 102.3(5) . . ?
O4 Zr3 C32 79.9(3) . . ?
O4 Zr3 C33 132.0(4) . . ?
O4 Zr3 C36 91.4(4) . . ?
O6 Zr3 Zr1 75.65(14) . . ?
O6 Zr3 Zr2 114.72(13) . . ?
O6 Zr3 C23 121.7(4) . . ?
O6 Zr3 C24 74.6(3) . . ?
O6 Zr3 C32 92.1(4) . . ?
O6 Zr3 C33 91.1(5) . . ?
O6 Zr3 C36 122.8(4) . . ?
O10 Zr3 Zr1 114.36(14) . . ?
O10 Zr3 Zr2 75.43(14) . . ?
O10 Zr3 O6 83.2(2) . . ?
O10 Zr3 C23 86.2(4) . . ?
O10 Zr3 C24 99.4(5) . . ?
O10 Zr3 C32 126.2(4) . . ?
O10 Zr3 C33 74.0(3) . . ?
O10 Zr3 C36 116.6(4) . . ?
C23 Zr3 Zr1 155.7(4) . . ?
C23 Zr3 Zr2 117.4(3) . . ?
C23 Zr3 C24 51.0(4) . . ?
C23 Zr3 C32 51.7(4) . . ?
C23 Zr3 C33 31.4(4) . . ?
C23 Zr3 C36 30.4(4) . . ?
C24 Zr3 Zr1 131.3(4) . . ?
C24 Zr3 Zr2 168.2(3) . . ?
C32 Zr3 Zr1 116.1(3) . . ?
C32 Zr3 Zr2 148.7(4) . . ?
C32 Zr3 C24 29.9(4) . . ?
C32 Zr3 C36 31.9(4) . . ?
C33 Zr3 Zr1 162.8(5) . . ?
C33 Zr3 Zr2 136.8(5) . . ?
C33 Zr3 C24 32.2(4) . . ?
C33 Zr3 C32 52.4(4) . . ?
C33 Zr3 C36 51.7(4) . . ?
C36 Zr3 Zr1 127.2(3) . . ?
C36 Zr3 Zr2 122.0(3) . . ?
C36 Zr3 C24 50.5(4) . . ?
Cl2 Mn1 Cl2 180.0 . 2_675 ?
N2 Mn1 Cl2 91.1(2) 1_565 . ?
N2 Mn1 Cl2 88.9(2) 2_665 . ?
N2 Mn1 Cl2 88.9(2) 1_565 2_675 ?
N2 Mn1 Cl2 91.1(2) 2_665 2_675 ?
N2 Mn1 N2 180.0(3) 2_665 1_565 ?
N2 Mn1 N3 92.2(2) 2_665 2_675 ?
N2 Mn1 N3 87.8(2) 2_665 . ?
N2 Mn1 N3 87.8(2) 1_565 2_675 ?
N2 Mn1 N3 92.2(2) 1_565 . ?
N3 Mn1 Cl2 90.5(2) 2_675 2_675 ?
N3 Mn1 Cl2 89.5(2) 2_675 . ?
N3 Mn1 Cl2 90.5(2) . . ?
N3 Mn1 Cl2 89.5(2) . 2_675 ?
N3 Mn1 N3 180.0 2_675 . ?
Zr1 O1 Zr2 107.6(2) . . ?
Zr3 O1 Zr1 107.3(2) . . ?
Zr3 O1 Zr2 107.6(2) . . ?
Zr1 O3 H3 128.0 . . ?
Zr2 O3 Zr1 104.0(2) . . ?
Zr2 O3 H3 128.0 . . ?
Zr2 O2 Zr3 104.6(2) . . ?
Zr2 O2 H2 127.7 . . ?
Zr3 O2 H2 127.7 . . ?
Zr1 O4 H4 127.4 . . ?
Zr3 O4 Zr1 105.2(2) . . ?
Zr3 O4 H4 127.4 . . ?
C2 O5 Zr1 132.0(5) . . ?
C1 O6 Zr3 130.2(5) . . ?
C4 O7 Zr2 130.9(5) . . ?
C2 O8 Zr2 132.7(5) . . ?
C1 O9 Zr1 131.6(5) . . ?
C4 O10 Zr3 130.6(5) . . ?
C16 N1 C28 122.1(9) . . ?
C16 N1 C30 118.6(9) . . ?
C28 N1 C30 119.3(8) . . ?
C9 N2 Mn1 121.1(6) . 1_545 ?
C12 N2 Mn1 121.2(6) . 1_545 ?
C12 N2 C9 117.0(8) . . ?
C13 N3 Mn1 121.6(6) . . ?
C13 N3 C14 116.9(7) . . ?
C14 N3 Mn1 120.9(6) . . ?
O6 C1 C3 114.1(8) . . ?
O9 C1 O6 126.1(7) . . ?
O9 C1 C3 119.6(7) . . ?
O5 C2 O8 124.1(7) . . ?
O5 C2 C5 119.2(7) . . ?
O8 C2 C5 116.6(7) . . ?
C6 C3 C1 120.1(8) . . ?
C7 C3 C1 122.7(8) . . ?
C7 C3 C6 117.2(8) . . ?
O7 C4 C8 117.6(8) . . ?
O10 C4 O7 125.2(7) . . ?
O10 C4 C8 117.3(8) . . ?
C10 C5 C2 120.8(8) . . ?
C10 C5 C18 115.8(7) . . ?
C18 C5 C2 123.4(8) . . ?
C3 C6 H6 120.4 . . ?
C9 C6 C3 119.2(9) . . ?
C9 C6 H6 120.4 . . ?
C3 C7 H7 119.4 . . ?
C3 C7 C12 121.2(9) . . ?
C12 C7 H7 119.4 . . ?
C29 C8 C4 121.0(9) . . ?
C31 C8 C4 120.9(10) . . ?
C31 C8 C29 118.1(10) . . ?
N2 C9 C6 124.1(9) . . ?
N2 C9 H9 117.9 . . ?
C6 C9 H9 117.9 . . ?
C5 C10 H10 119.4 . . ?
C5 C10 C13 121.2(9) . . ?
C13 C10 H10 119.4 . . ?
Zr1 C11 H11 116.7 . . ?
C17 C11 Zr1 74.6(6) . . ?
C17 C11 H11 127.1 . . ?
C20 C11 Zr1 73.9(7) . . ?
C20 C11 H11 127.1 . . ?
C20 C11 C17 105.7(11) . . ?
N2 C12 C7 121.1(9) . . ?
N2 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
N3 C13 C10 122.6(9) . . ?
N3 C13 H13 118.7 . . ?
C10 C13 H13 118.7 . . ?
N3 C14 H14 118.4 . . ?
N3 C14 C18 123.2(9) . . ?
C18 C14 H14 118.4 . . ?
Zr1 C15 H15 116.8 . . ?
C17 C15 Zr1 76.1(6) . . ?
C17 C15 H15 124.7 . . ?
C17 C15 C26 110.6(12) . . ?
C26 C15 Zr1 74.1(6) . . ?
C26 C15 H15 124.7 . . ?
N1 C16 H16 116.9 . . ?
O11 C16 N1 126.1(10) . . ?
O11 C16 H16 116.9 . . ?
Zr1 C17 H17 118.8 . . ?
C11 C17 Zr1 72.8(6) . . ?
C11 C17 H17 127.3 . . ?
C15 C17 Zr1 73.3(6) . . ?
C15 C17 C11 105.4(11) . . ?
C15 C17 H17 127.3 . . ?
C5 C18 C14 120.2(9) . . ?
C5 C18 H18 119.9 . . ?
C14 C18 H18 119.9 . . ?
Zr2 C19 H19 118.1 . . ?
C22 C19 Zr2 75.1(6) . . ?
C22 C19 H19 124.8 . . ?
C22 C19 C27 110.4(11) . . ?
C27 C19 Zr2 73.8(5) . . ?
C27 C19 H19 124.8 . . ?
Zr1 C20 H20 117.4 . . ?
C11 C20 Zr1 75.0(7) . . ?
C11 C20 H20 124.9 . . ?
C26 C20 Zr1 74.5(7) . . ?
C26 C20 C11 110.2(12) . . ?
C26 C20 H20 124.9 . . ?
Zr2 C21 H21 116.6 . . ?
C25 C21 Zr2 75.4(6) . . ?
C25 C21 H21 126.1 . . ?
C25 C21 C27 107.8(11) . . ?
C27 C21 Zr2 74.0(5) . . ?
C27 C21 H21 126.1 . . ?
Zr2 C22 H22 117.5 . . ?
C19 C22 Zr2 74.4(6) . . ?
C19 C22 H22 126.5 . . ?
C19 C22 C25 107.0(12) . . ?
C25 C22 Zr2 73.7(6) . . ?
C25 C22 H22 126.5 . . ?
C34 N4 H4A 120.5 . . ?
C35 N4 H4A 120.5 . . ?
C35 N4 C34 119.1(12) . . ?
Zr3 C23 H23 115.5 . . ?
C33 C23 Zr3 75.3(7) . . ?
C33 C23 H23 124.5 . . ?
C36 C23 Zr3 76.4(7) . . ?
C36 C23 H23 124.5 . . ?
C36 C23 C33 111.0(13) . . ?
Zr3 C24 H24 118.9 . . ?
C32 C24 Zr3 74.9(6) . . ?
C32 C24 H24 124.5 . . ?
C32 C24 C33 111.0(12) . . ?
C33 C24 Zr3 73.3(6) . . ?
C33 C24 H24 124.5 . . ?
Zr2 C25 H25 117.8 . . ?
C21 C25 Zr2 73.9(6) . . ?
C21 C25 C22 109.0(11) . . ?
C21 C25 H25 125.5 . . ?
C22 C25 Zr2 74.7(6) . . ?
C22 C25 H25 125.5 . . ?
Zr1 C26 H26 116.0 . . ?
C15 C26 Zr1 75.0(7) . . ?
C15 C26 H26 126.0 . . ?
C20 C26 Zr1 75.1(7) . . ?
C20 C26 C15 108.0(12) . . ?
C20 C26 H26 126.0 . . ?
Zr2 C27 H27 116.6 . . ?
C19 C27 Zr2 75.1(6) . . ?
C19 C27 C21 105.8(11) . . ?
C19 C27 H27 127.1 . . ?
C21 C27 Zr2 73.5(5) . . ?
C21 C27 H27 127.1 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C29 H29 119.4 . . ?
C35 C29 C8 121.1(12) . . ?
C35 C29 H29 119.4 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C31 H31 120.2 . . ?
C8 C31 C34 119.6(12) . . ?
C34 C31 H31 120.2 . . ?
Zr3 C32 H32 116.2 . . ?
C24 C32 Zr3 75.2(6) . . ?
C24 C32 H32 126.8 . . ?
C24 C32 C36 106.4(12) . . ?
C36 C32 Zr3 74.1(6) . . ?
C36 C32 H32 126.8 . . ?
Zr3 C33 H33 116.7 . . ?
C23 C33 Zr3 73.2(6) . . ?
C23 C33 C24 103.6(12) . . ?
C23 C33 H33 128.2 . . ?
C24 C33 Zr3 74.5(6) . . ?
C24 C33 H33 128.2 . . ?
N4 C34 C31 120.5(13) . . ?
N4 C34 H34 119.7 . . ?
C31 C34 H34 119.7 . . ?
N4 C35 C29 121.6(13) . . ?
N4 C35 H35 119.2 . . ?
C29 C35 H35 119.2 . . ?
Zr3 C36 H36 118.6 . . ?
C23 C36 Zr3 73.2(7) . . ?
C23 C36 C32 108.0(12) . . ?
C23 C36 H36 126.0 . . ?
C32 C36 Zr3 74.0(6) . . ?
C32 C36 H36 126.0 . . ?

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
Zr1 O5 C2 O8 -7.0(11) . . . . ?
Zr1 O5 C2 C5 175.6(5) . . . . ?
Zr1 O9 C1 O6 9.9(12) . . . . ?
Zr1 O9 C1 C3 -175.3(5) . . . . ?
Zr1 C11 C17 C15 -66.6(7) . . . . ?
Zr1 C11 C20 C26 66.8(8) . . . . ?
Zr1 C15 C17 C11 66.2(7) . . . . ?
Zr1 C15 C26 C20 -68.5(8) . . . . ?
Zr1 C20 C26 C15 68.4(8) . . . . ?
Zr2 O7 C4 O10 -20.2(12) . . . . ?
Zr2 O7 C4 C8 160.1(5) . . . . ?
Zr2 O8 C2 O5 5.5(12) . . . . ?
Zr2 O8 C2 C5 -177.0(5) . . . . ?
Zr2 C19 C22 C25 67.1(6) . . . . ?
Zr2 C19 C27 C21 -67.6(6) . . . . ?
Zr2 C21 C25 C22 -67.1(7) . . . . ?
Zr2 C21 C27 C19 68.8(6) . . . . ?
Zr2 C22 C25 C21 66.5(7) . . . . ?
Zr3 O6 C1 O9 -9.2(12) . . . . ?
Zr3 O6 C1 C3 175.7(5) . . . . ?
Zr3 O10 C4 O7 21.3(12) . . . . ?
Zr3 O10 C4 C8 -158.9(6) . . . . ?
Zr3 C23 C33 C24 -68.9(7) . . . . ?
Zr3 C23 C36 C32 66.4(8) . . . . ?
Zr3 C24 C32 C36 -68.1(7) . . . . ?
Zr3 C24 C33 C23 68.0(7) . . . . ?
Zr3 C32 C36 C23 -65.9(8) . . . . ?
Mn1 N2 C9 C6 168.4(7) 1_545 . . . ?
Mn1 N2 C12 C7 -166.0(7) 1_545 . . . ?
Mn1 N3 C13 C10 167.2(7) . . . . ?
Mn1 N3 C14 C18 -168.3(8) . . . . ?
O5 C2 C5 C10 -166.8(8) . . . . ?
O5 C2 C5 C18 16.3(12) . . . . ?
O6 C1 C3 C6 165.0(7) . . . . ?
O6 C1 C3 C7 -11.7(12) . . . . ?
O7 C4 C8 C29 -2.0(13) . . . . ?
O7 C4 C8 C31 179.8(10) . . . . ?
O8 C2 C5 C10 15.6(12) . . . . ?
O8 C2 C5 C18 -161.3(8) . . . . ?
O9 C1 C3 C6 -10.4(11) . . . . ?
O9 C1 C3 C7 172.8(8) . . . . ?
O10 C4 C8 C29 178.3(9) . . . . ?
O10 C4 C8 C31 0.1(14) . . . . ?
N3 C14 C18 C5 0.0(17) . . . . ?
C1 C3 C6 C9 -175.2(8) . . . . ?
C1 C3 C7 C12 177.5(8) . . . . ?
C2 C5 C10 C13 -175.9(8) . . . . ?
C2 C5 C18 C14 174.9(9) . . . . ?
C3 C6 C9 N2 -1.0(15) . . . . ?
C3 C7 C12 N2 -4.0(16) . . . . ?
C4 C8 C29 C35 -178.6(12) . . . . ?
C4 C8 C31 C34 179.5(11) . . . . ?
C5 C10 C13 N3 2.0(16) . . . . ?
C6 C3 C7 C12 0.7(14) . . . . ?
C7 C3 C6 C9 1.6(13) . . . . ?
C8 C29 C35 N4 0(2) . . . . ?
C8 C31 C34 N4 -2(2) . . . . ?
C9 N2 C12 C7 4.6(14) . . . . ?
C10 C5 C18 C14 -2.2(14) . . . . ?
C11 C20 C26 Zr1 -67.1(8) . . . . ?
C11 C20 C26 C15 1.3(13) . . . . ?
C12 N2 C9 C6 -2.2(14) . . . . ?
C13 N3 C14 C18 3.2(15) . . . . ?
C14 N3 C13 C10 -4.2(15) . . . . ?
C17 C11 C20 Zr1 -68.4(7) . . . . ?
C17 C11 C20 C26 -1.6(12) . . . . ?
C17 C15 C26 Zr1 68.1(8) . . . . ?
C17 C15 C26 C20 -0.4(13) . . . . ?
C18 C5 C10 C13 1.2(14) . . . . ?
C19 C22 C25 Zr2 -67.5(7) . . . . ?
C19 C22 C25 C21 -1.0(11) . . . . ?
C20 C11 C17 Zr1 67.9(7) . . . . ?
C20 C11 C17 C15 1.3(12) . . . . ?
C22 C19 C27 Zr2 66.7(7) . . . . ?
C22 C19 C27 C21 -0.9(10) . . . . ?
C24 C32 C36 Zr3 68.9(8) . . . . ?
C24 C32 C36 C23 2.9(13) . . . . ?
C25 C21 C27 Zr2 -68.5(7) . . . . ?
C25 C21 C27 C19 0.3(10) . . . . ?
C26 C15 C17 Zr1 -66.8(8) . . . . ?
C26 C15 C17 C11 -0.6(12) . . . . ?
C27 C19 C22 Zr2 -65.9(7) . . . . ?
C27 C19 C22 C25 1.2(11) . . . . ?
C27 C21 C25 Zr2 67.5(6) . . . . ?
C27 C21 C25 C22 0.4(11) . . . . ?
C28 N1 C16 O11 178.3(10) . . . . ?
C29 C8 C31 C34 1.3(19) . . . . ?
C30 N1 C16 O11 -1.1(15) . . . . ?
C31 C8 C29 C35 -0.4(19) . . . . ?
C32 C24 C33 Zr3 -66.0(8) . . . . ?
C32 C24 C33 C23 2.0(12) . . . . ?
C33 C23 C36 Zr3 -68.2(8) . . . . ?
C33 C23 C36 C32 -1.8(13) . . . . ?
C33 C24 C32 Zr3 65.1(8) . . . . ?
C33 C24 C32 C36 -3.0(13) . . . . ?
C34 N4 C35 C29 -1(2) . . . . ?
C35 N4 C34 C31 2(2) . . . . ?
C36 C23 C33 Zr3 68.9(9) . . . . ?
C36 C23 C33 C24 0.0(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT910_1_sq                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: Below Theta(min) reflections too strong to be used,
removed by APEX3.0
;
# start Validation Reply Form
_vrf_RINTA01_1_sq                
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Lack of the crystal quality for this class of compounds. 
Weakly diffracting crystals.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2100620'
loop_
_audit_author_name
_audit_author_address
'Xinlong Wang'
;Northeast Normal University
China
;
_audit_update_record             
;
2021-07-31 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_audit_creation_date             2021-07-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H29 Cl N3 Ni O13 Zr3, 2(Cl), 1[C3H7NO], 5[H2O]'
_chemical_formula_sum            'C36 H52 Cl3 N4 Ni O19 Zr3'
_chemical_formula_weight         1283.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.510(4)
_cell_length_b                   16.988(7)
_cell_length_c                   29.610(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5287(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4703
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1561
_diffrn_reflns_av_unetI/netI     0.1407
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39850
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.172
_diffrn_reflns_theta_max         25.172
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      173.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5846
_reflns_number_total             9415
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9415
_refine_ls_number_restraints     1146
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1264
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(5)
 0.46(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
3. Uiso/Uaniso restraints and constraints
C1 \\sim C4 \\sim C6 \\sim C7 \\sim C2 \\sim C15 \\sim C29 \\sim C31 \\sim C8
\\sim C9 \\sim C5 \\sim C11 \\sim C19 \\sim C21 \\sim C10 \\sim C12 \\sim C14
\\sim C16 \\sim C18 \\sim C20 \\sim C22 \\sim C23 \\sim C3 \\sim C13 \\sim C25
\\sim C27 \\sim C24 \\sim C26 \\sim C28 \\sim C30 \\sim C32 \\sim C34 \\sim C36
\\sim O1 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O8 \\sim O9 \\sim O10 \\sim
O11 \\sim O12 \\sim O14 \\sim O16 \\sim O18 \\sim N1 \\sim N2 \\sim N4: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03 within 3.8A
4.a :
 C7(C2,C15,C29,C31), C9(C5,C11,C19,C21), C23(C3,C13,C25,C27)
4.b Aromatic/amide H refined with riding coordinates:
 O14(H14), O16(H16), O18(H18), N2(H2), C4(H4), C7(H7), C2(H2A), C15(H15),
 C29(H29), C31(H31), C9(H9), C5(H5), C11(H11), C19(H19), C21(H21), C10(H10),
 C14(H14A), C16(H16A), C20(H20), C22(H22), C23(H23), C3(H3), C13(H13), C25(H25),
  C27(H27), C26(H26), C28(H28), C32(H32), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.50023(9) 0.50589(6) 0.47650(3) 0.0232(2) Uani 1 1 d . . . . .
Zr2 Zr 0.23595(9) 0.39570(6) 0.46866(4) 0.0234(3) Uani 1 1 d . . . . .
Zr3 Zr 0.21363(9) 0.59209(6) 0.47017(4) 0.0245(3) Uani 1 1 d . . . . .
Ni1 Ni 0.51466(17) 0.26284(10) 0.75138(6) 0.0410(5) Uani 1 1 d . . . . .
Cl1 Cl 0.7242(3) 0.2285(3) 0.73000(13) 0.0725(13) Uani 1 1 d . . . . .
O1 O 0.3066(7) 0.6464(4) 0.5290(3) 0.0333(15) Uani 1 1 d . U . . .
O3 O 0.4565(8) 0.1483(5) 0.7319(3) 0.044(2) Uani 1 1 d . U . . .
O4 O 0.4967(7) 0.5880(4) 0.5335(3) 0.0319(15) Uani 1 1 d . U . . .
O5 O 0.5679(9) 0.3759(5) 0.7761(3) 0.065(3) Uani 1 1 d . U . . .
O6 O 0.3370(7) 0.3486(4) 0.5278(3) 0.0330(15) Uani 1 1 d . U . . .
O8 O 0.5136(7) 0.4220(4) 0.5324(3) 0.0327(15) Uani 1 1 d . U . . .
O9 O 0.3124(6) 0.4980(4) 0.49637(19) 0.0265(13) Uani 1 1 d . U . . .
O10 O 0.0768(7) 0.5529(4) 0.5221(3) 0.0348(16) Uani 1 1 d . U . . .
O11 O 0.3262(8) 0.2951(5) 0.7708(3) 0.050(3) Uani 1 1 d . U . . .
O12 O 0.0904(7) 0.4217(4) 0.5208(3) 0.0350(16) Uani 1 1 d . U . . .
O14 O 0.1531(6) 0.4913(5) 0.4339(2) 0.0333(15) Uani 1 1 d . U . . .
H14 H 0.1017 0.4896 0.4083 0.040 Uiso 1 1 calc R U . . .
O16 O 0.4175(7) 0.4132(4) 0.4396(3) 0.0320(15) Uani 1 1 d . U . . .
H16 H 0.4532 0.3858 0.4156 0.038 Uiso 1 1 calc R U . . .
O18 O 0.3994(6) 0.5936(5) 0.4398(3) 0.0328(16) Uani 1 1 d . U . . .
H18 H 0.4287 0.6250 0.4163 0.039 Uiso 1 1 calc R U . . .
N1 N 0.4555(9) 0.7160(6) 0.6833(3) 0.037(2) Uani 1 1 d . U . . .
N2 N -0.1513(10) 0.4695(6) 0.6611(4) 0.050(2) Uani 1 1 d . U . . .
H2 H -0.1939 0.4670 0.6859 0.060 Uiso 1 1 calc R U . . .
N4 N 0.4797(9) 0.3073(6) 0.6861(3) 0.039(2) Uani 1 1 d . U . . .
C1 C 0.4234(11) 0.6580(7) 0.5966(4) 0.030(2) Uani 1 1 d . U . . .
C4 C 0.5246(11) 0.6387(7) 0.6223(4) 0.035(2) Uani 1 1 d . U . . .
H4 H 0.5838 0.6036 0.6106 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5455(11) 0.6686(7) 0.6658(4) 0.036(2) Uani 1 1 d . U . . .
C7 C 0.7372(8) 0.4723(5) 0.4825(3) 0.046(2) Uani 1 1 d G U . . .
H7 H 0.7631 0.4376 0.5050 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7273(8) 0.5525(6) 0.4867(3) 0.046(2) Uani 1 1 d G U . . .
H2A H 0.7453 0.5817 0.5125 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6706(7) 0.5203(6) 0.4168(3) 0.045(2) Uani 1 1 d G U . . .
H15 H 0.6435 0.5237 0.3869 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6861(8) 0.5822(5) 0.4461(3) 0.047(3) Uani 1 1 d G U . . .
H29 H 0.6713 0.6350 0.4396 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7023(8) 0.4523(5) 0.4393(3) 0.049(3) Uani 1 1 d G U . . .
H31 H 0.7004 0.4017 0.4274 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3537(11) 0.7348(7) 0.6599(4) 0.035(2) Uani 1 1 d . U . . .
C9 C 0.1072(10) 0.7257(5) 0.4755(3) 0.054(3) Uani 1 1 d G U . . .
H9 H 0.1040 0.7500 0.5036 0.065 Uiso 1 1 calc R U . . .
C5 C 0.0586(9) 0.6539(5) 0.4172(3) 0.052(2) Uani 1 1 d G U . . .
H5 H 0.0158 0.6197 0.3979 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2004(9) 0.7339(5) 0.4447(4) 0.052(3) Uani 1 1 d G U . . .
H11 H 0.2729 0.7649 0.4478 0.063 Uiso 1 1 calc R U . . .
C19 C 0.0196(8) 0.6762(6) 0.4585(3) 0.053(2) Uani 1 1 d G U . . .
H19 H -0.0549 0.6603 0.4728 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1704(9) 0.6895(6) 0.4087(3) 0.055(3) Uani 1 1 d G U . . .
H21 H 0.2184 0.6843 0.3825 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3340(11) 0.7042(7) 0.6168(4) 0.037(2) Uani 1 1 d . U . . .
H10 H 0.2587 0.7154 0.6016 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4066(11) 0.6300(7) 0.5489(4) 0.030(2) Uani 1 1 d . U . . .
C14 C 0.3735(12) 0.2842(8) 0.6627(4) 0.041(2) Uani 1 1 d . U . . .
H14A H 0.3118 0.2540 0.6770 0.049 Uiso 1 1 calc R U . . .
C16 C 0.3570(12) 0.3052(7) 0.6176(4) 0.039(2) Uani 1 1 d . U . . .
H16A H 0.2871 0.2869 0.6015 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4456(11) 0.3539(7) 0.5969(4) 0.033(2) Uani 1 1 d . U . . .
C20 C 0.5499(11) 0.3773(7) 0.6207(4) 0.037(2) Uani 1 1 d . U . . .
H20 H 0.6113 0.4086 0.6070 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5647(12) 0.3541(7) 0.6662(4) 0.039(2) Uani 1 1 d . U . . .
H22 H 0.6347 0.3718 0.6825 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1217(9) 0.3212(5) 0.4062(3) 0.043(2) Uani 1 1 d G U . . .
H23 H 0.0945 0.3489 0.3809 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1269(9) 0.2662(5) 0.4742(3) 0.047(2) Uani 1 1 d G U . . .
H3 H 0.1038 0.2501 0.5031 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2372(8) 0.2845(5) 0.4112(3) 0.041(2) Uani 1 1 d G U . . .
H13 H 0.3020 0.2829 0.3898 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2404(8) 0.2505(5) 0.4532(3) 0.047(3) Uani 1 1 d G U . . .
H25 H 0.3077 0.2219 0.4653 0.057 Uiso 1 1 calc R U . . .
C27 C 0.0536(8) 0.3099(5) 0.4452(3) 0.047(3) Uani 1 1 d G U . . .
H27 H -0.0280 0.3286 0.4509 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4303(12) 0.3769(7) 0.5486(4) 0.032(2) Uani 1 1 d . U . . .
C26 C -0.1035(11) 0.4037(9) 0.6417(5) 0.051(3) Uani 1 1 d . U . . .
H26 H -0.1155 0.3552 0.6556 0.061 Uiso 1 1 calc R U . . .
C28 C -0.0349(11) 0.4081(8) 0.6002(4) 0.043(2) Uani 1 1 d . U . . .
H28 H -0.0045 0.3629 0.5862 0.052 Uiso 1 1 calc R U . . .
C30 C -0.0154(11) 0.4806(7) 0.5817(4) 0.041(2) Uani 1 1 d . U . . .
C32 C -0.0668(12) 0.5483(8) 0.6027(4) 0.046(2) Uani 1 1 d . U . . .
H32 H -0.0559 0.5981 0.5902 0.055 Uiso 1 1 calc R U . . .
C34 C -0.1302(12) 0.5386(8) 0.6405(5) 0.050(3) Uani 1 1 d . U . . .
H34 H -0.1634 0.5835 0.6541 0.060 Uiso 1 1 calc R U . . .
C36 C 0.0558(10) 0.4852(7) 0.5384(4) 0.036(2) Uani 1 1 d . U . . .
Cl2 Cl 0.0070(4) 0.7784(3) 0.62203(17) 0.0957(16) Uani 1 1 d . . . . .
Cl3 Cl 0.0615(4) 0.1949(2) 0.63032(15) 0.0701(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zr1 Zr2 3.3575(16) . ?
Zr1 Zr3 3.3545(17) . ?
Zr1 O4 2.189(7) . ?
Zr1 O8 2.187(8) . ?
Zr1 O9 2.064(6) . ?
Zr1 O16 2.104(8) . ?
Zr1 O18 2.126(8) . ?
Zr1 C7 2.561(8) . ?
Zr1 C2 2.532(8) . ?
Zr1 C15 2.529(8) . ?
Zr1 C29 2.512(8) . ?
Zr1 C31 2.559(8) . ?
Zr2 Zr3 3.345(2) . ?
Zr2 O6 2.199(8) . ?
Zr2 O9 2.083(7) . ?
Zr2 O12 2.218(8) . ?
Zr2 O14 2.111(8) . ?
Zr2 O16 2.114(7) . ?
Zr2 C23 2.541(9) . ?
Zr2 C3 2.485(8) . ?
Zr2 C13 2.543(8) . ?
Zr2 C25 2.509(8) . ?
Zr2 C27 2.506(8) . ?
Zr3 O1 2.200(8) . ?
Zr3 O9 2.058(7) . ?
Zr3 O10 2.207(8) . ?
Zr3 O14 2.119(8) . ?
Zr3 O18 2.150(7) . ?
Zr3 C9 2.535(9) . ?
Zr3 C5 2.494(9) . ?
Zr3 C11 2.528(9) . ?
Zr3 C19 2.514(8) . ?
Zr3 C21 2.502(9) . ?
Ni1 Cl1 2.364(4) . ?
Ni1 O3 2.119(8) . ?
Ni1 O5 2.130(9) . ?
Ni1 O11 2.133(9) . ?
Ni1 N1 2.116(10) 3_646 ?
Ni1 N4 2.108(10) . ?
O1 C12 1.237(13) . ?
O4 C12 1.271(12) . ?
O6 C24 1.254(13) . ?
O8 C24 1.260(13) . ?
O10 C36 1.268(13) . ?
O12 C36 1.251(12) . ?
O14 H14 0.9300 . ?
O16 H16 0.9300 . ?
O18 H18 0.9300 . ?
N1 Ni1 2.116(10) 3_656 ?
N1 C6 1.345(14) . ?
N1 C8 1.313(15) . ?
N2 H2 0.8600 . ?
N2 C26 1.352(15) . ?
N2 C34 1.343(15) . ?
N4 C14 1.372(15) . ?
N4 C22 1.332(14) . ?
C1 C4 1.348(15) . ?
C1 C10 1.362(15) . ?
C1 C12 1.499(16) . ?
C4 H4 0.9300 . ?
C4 C6 1.402(15) . ?
C7 H7 0.9300 . ?
C7 C2 1.372(6) . ?
C7 C31 1.373(6) . ?
C2 H2A 0.9300 . ?
C2 C29 1.372(6) . ?
C15 H15 0.9300 . ?
C15 C29 1.375(6) . ?
C15 C31 1.374(6) . ?
C29 H29 0.9300 . ?
C31 H31 0.9300 . ?
C8 C10 1.395(16) . ?
C9 H9 0.9300 . ?
C9 C11 1.345(6) . ?
C9 C19 1.345(6) . ?
C5 H5 0.9300 . ?
C5 C19 1.345(6) . ?
C5 C21 1.345(6) . ?
C11 H11 0.9300 . ?
C11 C21 1.345(6) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C10 H10 0.9300 . ?
C14 H14A 0.9300 . ?
C14 C16 1.392(17) . ?
C16 H16A 0.9300 . ?
C16 C18 1.388(16) . ?
C18 C20 1.362(15) . ?
C18 C24 1.490(16) . ?
C20 H20 0.9300 . ?
C20 C22 1.413(16) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C13 1.372(6) . ?
C23 C27 1.371(6) . ?
C3 H3 0.9300 . ?
C3 C25 1.372(6) . ?
C3 C27 1.373(6) . ?
C13 H13 0.9300 . ?
C13 C25 1.371(6) . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C26 C28 1.428(16) . ?
C28 H28 0.9300 . ?
C28 C30 1.364(16) . ?
C30 C32 1.414(16) . ?
C30 C36 1.487(15) . ?
C32 H32 0.9300 . ?
C32 C34 1.312(17) . ?
C34 H34 0.9300 . ?

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
Zr3 Zr1 Zr2 59.78(4) . . ?
O4 Zr1 Zr2 113.24(19) . . ?
O4 Zr1 Zr3 75.50(19) . . ?
O4 Zr1 C7 96.0(3) . . ?
O4 Zr1 C2 74.0(3) . . ?
O4 Zr1 C15 119.3(3) . . ?
O4 Zr1 C29 87.7(3) . . ?
O4 Zr1 C31 124.9(3) . . ?
O8 Zr1 Zr2 75.07(19) . . ?
O8 Zr1 Zr3 112.59(19) . . ?
O8 Zr1 O4 80.4(2) . . ?
O8 Zr1 C7 74.9(3) . . ?
O8 Zr1 C2 93.1(3) . . ?
O8 Zr1 C15 123.1(3) . . ?
O8 Zr1 C29 123.9(3) . . ?
O8 Zr1 C31 92.3(3) . . ?
O9 Zr1 Zr2 36.1(2) . . ?
O9 Zr1 Zr3 35.5(2) . . ?
O9 Zr1 O4 78.8(3) . . ?
O9 Zr1 O8 78.7(3) . . ?
O9 Zr1 O16 72.8(3) . . ?
O9 Zr1 O18 73.4(3) . . ?
O9 Zr1 C7 153.6(3) . . ?
O9 Zr1 C2 152.6(3) . . ?
O9 Zr1 C15 152.0(3) . . ?
O9 Zr1 C29 151.6(3) . . ?
O9 Zr1 C31 153.2(3) . . ?
O16 Zr1 Zr2 37.4(2) . . ?
O16 Zr1 Zr3 85.8(2) . . ?
O16 Zr1 O4 150.4(3) . . ?
O16 Zr1 O8 86.1(3) . . ?
O16 Zr1 O18 93.0(2) . . ?
O16 Zr1 C7 105.7(3) . . ?
O16 Zr1 C2 133.2(3) . . ?
O16 Zr1 C15 90.1(3) . . ?
O16 Zr1 C29 121.4(3) . . ?
O16 Zr1 C31 81.6(3) . . ?
O18 Zr1 Zr2 86.7(2) . . ?
O18 Zr1 Zr3 38.6(2) . . ?
O18 Zr1 O4 86.5(3) . . ?
O18 Zr1 O8 151.0(3) . . ?
O18 Zr1 C7 132.5(3) . . ?
O18 Zr1 C2 108.1(3) . . ?
O18 Zr1 C15 85.9(3) . . ?
O18 Zr1 C29 81.0(3) . . ?
O18 Zr1 C31 116.3(3) . . ?
C7 Zr1 Zr2 133.2(2) . . ?
C7 Zr1 Zr3 167.0(2) . . ?
C2 Zr1 Zr2 164.2(2) . . ?
C2 Zr1 Zr3 135.7(2) . . ?
C2 Zr1 C7 31.25(14) . . ?
C2 Zr1 C31 51.7(2) . . ?
C15 Zr1 Zr2 126.2(2) . . ?
C15 Zr1 Zr3 123.7(2) . . ?
C15 Zr1 C7 51.8(2) . . ?
C15 Zr1 C2 52.1(2) . . ?
C15 Zr1 C31 31.32(13) . . ?
C29 Zr1 Zr2 155.0(2) . . ?
C29 Zr1 Zr3 116.9(2) . . ?
C29 Zr1 C7 51.9(2) . . ?
C29 Zr1 C2 31.58(14) . . ?
C29 Zr1 C15 31.65(14) . . ?
C29 Zr1 C31 52.0(2) . . ?
C31 Zr1 Zr2 117.28(19) . . ?
C31 Zr1 Zr3 151.2(2) . . ?
C31 Zr1 C7 31.11(14) . . ?
Zr3 Zr2 Zr1 60.07(3) . . ?
O6 Zr2 Zr1 75.42(19) . . ?
O6 Zr2 Zr3 112.7(2) . . ?
O6 Zr2 O12 81.4(3) . . ?
O6 Zr2 C23 128.7(3) . . ?
O6 Zr2 C3 81.2(3) . . ?
O6 Zr2 C13 105.0(3) . . ?
O6 Zr2 C25 77.2(3) . . ?
O6 Zr2 C27 112.2(3) . . ?
O9 Zr2 Zr1 35.75(17) . . ?
O9 Zr2 Zr3 35.88(18) . . ?
O9 Zr2 O6 78.7(3) . . ?
O9 Zr2 O12 80.0(3) . . ?
O9 Zr2 O14 73.1(3) . . ?
O9 Zr2 O16 72.2(3) . . ?
O9 Zr2 C23 152.2(3) . . ?
O9 Zr2 C3 152.8(3) . . ?
O9 Zr2 C13 151.8(3) . . ?
O9 Zr2 C25 152.2(3) . . ?
O9 Zr2 C27 152.8(3) . . ?
O12 Zr2 Zr1 114.3(2) . . ?
O12 Zr2 Zr3 75.2(2) . . ?
O12 Zr2 C23 106.3(3) . . ?
O12 Zr2 C3 79.2(3) . . ?
O12 Zr2 C13 128.1(3) . . ?
O12 Zr2 C25 109.6(3) . . ?
O12 Zr2 C27 77.4(3) . . ?
O14 Zr2 Zr1 86.90(19) . . ?
O14 Zr2 Zr3 37.8(2) . . ?
O14 Zr2 O6 150.2(3) . . ?
O14 Zr2 O12 84.4(3) . . ?
O14 Zr2 O16 93.7(3) . . ?
O14 Zr2 C23 80.4(3) . . ?
O14 Zr2 C3 121.5(3) . . ?
O14 Zr2 C13 104.3(3) . . ?
O14 Zr2 C25 132.4(3) . . ?
O14 Zr2 C27 89.8(3) . . ?
O16 Zr2 Zr1 37.2(2) . . ?
O16 Zr2 Zr3 85.9(2) . . ?
O16 Zr2 O6 86.5(3) . . ?
O16 Zr2 O12 151.4(3) . . ?
O16 Zr2 C23 101.6(3) . . ?
O16 Zr2 C3 124.6(3) . . ?
O16 Zr2 C13 80.1(3) . . ?
O16 Zr2 C25 92.7(3) . . ?
O16 Zr2 C27 131.2(3) . . ?
C23 Zr2 Zr1 135.9(2) . . ?
C23 Zr2 Zr3 118.3(2) . . ?
C23 Zr2 C13 31.32(14) . . ?
C3 Zr2 Zr1 150.5(2) . . ?
C3 Zr2 Zr3 148.1(2) . . ?
C3 Zr2 C23 52.4(2) . . ?
C3 Zr2 C13 52.4(2) . . ?
C3 Zr2 C25 31.89(15) . . ?
C3 Zr2 C27 31.93(14) . . ?
C13 Zr2 Zr1 117.15(19) . . ?
C13 Zr2 Zr3 138.6(2) . . ?
C25 Zr2 Zr1 123.0(2) . . ?
C25 Zr2 Zr3 169.8(2) . . ?
C25 Zr2 C23 52.2(2) . . ?
C25 Zr2 C13 31.48(14) . . ?
C27 Zr2 Zr1 167.4(2) . . ?
C27 Zr2 Zr3 122.0(2) . . ?
C27 Zr2 C23 31.51(14) . . ?
C27 Zr2 C13 52.1(2) . . ?
C27 Zr2 C25 52.6(2) . . ?
Zr2 Zr3 Zr1 60.16(3) . . ?
O1 Zr3 Zr1 74.92(18) . . ?
O1 Zr3 Zr2 113.42(19) . . ?
O1 Zr3 O10 82.2(3) . . ?
O1 Zr3 C9 76.8(3) . . ?
O1 Zr3 C5 127.7(3) . . ?
O1 Zr3 C11 82.0(3) . . ?
O1 Zr3 C19 103.4(3) . . ?
O1 Zr3 C21 112.3(3) . . ?
O9 Zr3 Zr1 35.59(18) . . ?
O9 Zr3 Zr2 36.38(18) . . ?
O9 Zr3 O1 78.6(3) . . ?
O9 Zr3 O10 80.3(3) . . ?
O9 Zr3 O14 73.4(3) . . ?
O9 Zr3 O18 73.0(3) . . ?
O9 Zr3 C9 153.4(3) . . ?
O9 Zr3 C5 153.3(3) . . ?
O9 Zr3 C11 151.7(3) . . ?
O9 Zr3 C19 154.5(3) . . ?
O9 Zr3 C21 151.6(3) . . ?
O10 Zr3 Zr1 114.5(2) . . ?
O10 Zr3 Zr2 75.77(19) . . ?
O10 Zr3 C9 86.5(3) . . ?
O10 Zr3 C5 98.0(3) . . ?
O10 Zr3 C11 117.3(3) . . ?
O10 Zr3 C19 74.9(3) . . ?
O10 Zr3 C21 126.0(3) . . ?
O14 Zr3 Zr1 86.85(19) . . ?
O14 Zr3 Zr2 37.66(19) . . ?
O14 Zr3 O1 150.9(3) . . ?
O14 Zr3 O10 85.1(3) . . ?
O14 Zr3 O18 94.0(3) . . ?
O14 Zr3 C9 128.5(3) . . ?
O14 Zr3 C5 79.9(3) . . ?
O14 Zr3 C11 127.0(3) . . ?
O14 Zr3 C19 98.4(3) . . ?
O14 Zr3 C21 96.3(3) . . ?
O18 Zr3 Zr1 38.1(2) . . ?
O18 Zr3 Zr2 86.7(2) . . ?
O18 Zr3 O1 85.6(3) . . ?
O18 Zr3 O10 152.4(3) . . ?
O18 Zr3 C9 114.6(3) . . ?
O18 Zr3 C5 109.0(3) . . ?
O18 Zr3 C11 85.1(3) . . ?
O18 Zr3 C19 132.3(3) . . ?
O18 Zr3 C21 81.6(3) . . ?
C9 Zr3 Zr1 141.6(2) . . ?
C9 Zr3 Zr2 157.6(3) . . ?
C5 Zr3 Zr1 143.7(2) . . ?
C5 Zr3 Zr2 117.2(2) . . ?
C5 Zr3 C9 51.3(2) . . ?
C5 Zr3 C11 51.4(2) . . ?
C5 Zr3 C19 31.15(15) . . ?
C5 Zr3 C21 31.24(15) . . ?
C11 Zr3 Zr1 118.8(2) . . ?
C11 Zr3 Zr2 161.9(3) . . ?
C11 Zr3 C9 30.80(15) . . ?
C19 Zr3 Zr1 169.8(2) . . ?
C19 Zr3 Zr2 128.5(2) . . ?
C19 Zr3 C9 30.90(15) . . ?
C19 Zr3 C11 51.1(2) . . ?
C21 Zr3 Zr1 119.5(2) . . ?
C21 Zr3 Zr2 131.5(2) . . ?
C21 Zr3 C9 51.2(2) . . ?
C21 Zr3 C11 31.02(14) . . ?
C21 Zr3 C19 51.4(2) . . ?
O3 Ni1 Cl1 88.2(3) . . ?
O3 Ni1 O5 175.6(4) . . ?
O3 Ni1 O11 92.4(3) . . ?
O5 Ni1 Cl1 94.0(3) . . ?
O5 Ni1 O11 85.4(4) . . ?
O11 Ni1 Cl1 179.4(3) . . ?
N1 Ni1 Cl1 90.8(3) 3_646 . ?
N1 Ni1 O3 86.9(4) 3_646 . ?
N1 Ni1 O5 89.2(4) 3_646 . ?
N1 Ni1 O11 89.3(4) 3_646 . ?
N4 Ni1 Cl1 90.3(3) . . ?
N4 Ni1 O3 91.7(4) . . ?
N4 Ni1 O5 92.1(4) . . ?
N4 Ni1 O11 89.6(4) . . ?
N4 Ni1 N1 178.2(4) . 3_646 ?
C12 O1 Zr3 131.4(7) . . ?
C12 O4 Zr1 130.4(7) . . ?
C24 O6 Zr2 129.0(8) . . ?
C24 O8 Zr1 129.8(7) . . ?
Zr1 O9 Zr2 108.1(3) . . ?
Zr3 O9 Zr1 108.9(3) . . ?
Zr3 O9 Zr2 107.7(3) . . ?
C36 O10 Zr3 130.8(7) . . ?
C36 O12 Zr2 131.4(7) . . ?
Zr2 O14 Zr3 104.5(3) . . ?
Zr2 O14 H14 127.8 . . ?
Zr3 O14 H14 127.8 . . ?
Zr1 O16 Zr2 105.5(3) . . ?
Zr1 O16 H16 127.3 . . ?
Zr2 O16 H16 127.3 . . ?
Zr1 O18 Zr3 103.4(3) . . ?
Zr1 O18 H18 128.3 . . ?
Zr3 O18 H18 128.3 . . ?
C6 N1 Ni1 118.1(8) . 3_656 ?
C8 N1 Ni1 120.7(8) . 3_656 ?
C8 N1 C6 121.2(11) . . ?
C26 N2 H2 121.0 . . ?
C34 N2 H2 121.0 . . ?
C34 N2 C26 117.9(11) . . ?
C14 N4 Ni1 120.2(9) . . ?
C22 N4 Ni1 120.1(8) . . ?
C22 N4 C14 119.6(11) . . ?
C4 C1 C10 115.8(11) . . ?
C4 C1 C12 123.2(11) . . ?
C10 C1 C12 120.9(11) . . ?
C1 C4 H4 118.1 . . ?
C1 C4 C6 123.8(11) . . ?
C6 C4 H4 118.1 . . ?
N1 C6 C4 117.3(11) . . ?
Zr1 C7 H7 118.4 . . ?
C2 C7 Zr1 73.2(3) . . ?
C2 C7 H7 126.0 . . ?
C2 C7 C31 108.0 . . ?
C31 C7 Zr1 74.4(3) . . ?
C31 C7 H7 126.0 . . ?
Zr1 C2 H2A 117.1 . . ?
C7 C2 Zr1 75.5(3) . . ?
C7 C2 H2A 126.0 . . ?
C7 C2 C29 108.1 . . ?
C29 C2 Zr1 73.4(3) . . ?
C29 C2 H2A 126.0 . . ?
Zr1 C15 H15 117.0 . . ?
C29 C15 Zr1 73.5(3) . . ?
C29 C15 H15 126.1 . . ?
C31 C15 Zr1 75.6(3) . . ?
C31 C15 H15 126.1 . . ?
C31 C15 C29 107.9 . . ?
Zr1 C29 H29 116.2 . . ?
C2 C29 Zr1 75.0(3) . . ?
C2 C29 C15 108.0 . . ?
C2 C29 H29 126.0 . . ?
C15 C29 Zr1 74.9(3) . . ?
C15 C29 H29 126.0 . . ?
Zr1 C31 H31 118.3 . . ?
C7 C31 Zr1 74.5(3) . . ?
C7 C31 C15 108.0 . . ?
C7 C31 H31 126.0 . . ?
C15 C31 Zr1 73.1(3) . . ?
C15 C31 H31 126.0 . . ?
N1 C8 C10 120.8(11) . . ?
Zr3 C9 H9 118.0 . . ?
C11 C9 Zr3 74.3(3) . . ?
C11 C9 H9 126.0 . . ?
C11 C9 C19 108.1 . . ?
C19 C9 Zr3 73.7(3) . . ?
C19 C9 H9 126.0 . . ?
Zr3 C5 H5 116.1 . . ?
C19 C5 Zr3 75.3(4) . . ?
C19 C5 H5 126.0 . . ?
C19 C5 C21 108.0 . . ?
C21 C5 Zr3 74.7(3) . . ?
C21 C5 H5 126.0 . . ?
Zr3 C11 H11 117.7 . . ?
C9 C11 Zr3 74.9(3) . . ?
C9 C11 H11 126.0 . . ?
C9 C11 C21 108.0 . . ?
C21 C11 Zr3 73.4(3) . . ?
C21 C11 H11 126.0 . . ?
Zr3 C19 H19 117.0 . . ?
C9 C19 Zr3 75.4(4) . . ?
C9 C19 H19 126.0 . . ?
C5 C19 Zr3 73.6(3) . . ?
C5 C19 C9 108.0 . . ?
C5 C19 H19 126.0 . . ?
Zr3 C21 H21 116.5 . . ?
C5 C21 Zr3 74.0(3) . . ?
C5 C21 C11 108.0 . . ?
C5 C21 H21 126.0 . . ?
C11 C21 Zr3 75.6(4) . . ?
C11 C21 H21 126.0 . . ?
C1 C10 C8 120.9(12) . . ?
C1 C10 H10 119.5 . . ?
C8 C10 H10 119.5 . . ?
O1 C12 O4 126.0(11) . . ?
O1 C12 C1 118.5(11) . . ?
O4 C12 C1 115.4(11) . . ?
N4 C14 H14A 119.6 . . ?
N4 C14 C16 120.8(12) . . ?
C16 C14 H14A 119.6 . . ?
C14 C16 H16A 120.2 . . ?
C18 C16 C14 119.6(12) . . ?
C18 C16 H16A 120.2 . . ?
C16 C18 C24 120.5(11) . . ?
C20 C18 C16 118.9(12) . . ?
C20 C18 C24 120.5(11) . . ?
C18 C20 H20 119.9 . . ?
C18 C20 C22 120.1(12) . . ?
C22 C20 H20 119.9 . . ?
N4 C22 C20 120.9(12) . . ?
N4 C22 H22 119.6 . . ?
C20 C22 H22 119.6 . . ?
Zr2 C23 H23 118.7 . . ?
C13 C23 Zr2 74.4(3) . . ?
C13 C23 H23 126.0 . . ?
C27 C23 Zr2 72.8(3) . . ?
C27 C23 H23 126.0 . . ?
C27 C23 C13 108.0 . . ?
Zr2 C3 H3 116.2 . . ?
C25 C3 Zr2 75.0(3) . . ?
C25 C3 H3 126.0 . . ?
C25 C3 C27 107.9 . . ?
C27 C3 Zr2 74.9(3) . . ?
C27 C3 H3 126.0 . . ?
Zr2 C13 H13 118.7 . . ?
C23 C13 Zr2 74.3(3) . . ?
C23 C13 H13 126.0 . . ?
C25 C13 Zr2 72.9(3) . . ?
C25 C13 C23 108.1 . . ?
C25 C13 H13 126.0 . . ?
Zr2 C25 H25 117.3 . . ?
C3 C25 Zr2 73.1(3) . . ?
C3 C25 H25 126.0 . . ?
C13 C25 Zr2 75.6(3) . . ?
C13 C25 C3 108.0 . . ?
C13 C25 H25 126.0 . . ?
Zr2 C27 H27 117.2 . . ?
C23 C27 Zr2 75.7(3) . . ?
C23 C27 C3 108.0 . . ?
C23 C27 H27 126.0 . . ?
C3 C27 Zr2 73.2(3) . . ?
C3 C27 H27 126.0 . . ?
O6 C24 O8 126.1(12) . . ?
O6 C24 C18 117.1(11) . . ?
O8 C24 C18 116.8(11) . . ?
N2 C26 H26 119.7 . . ?
N2 C26 C28 120.7(14) . . ?
C28 C26 H26 119.7 . . ?
C26 C28 H28 121.0 . . ?
C30 C28 C26 118.0(13) . . ?
C30 C28 H28 121.0 . . ?
C28 C30 C32 120.1(11) . . ?
C28 C30 C36 117.9(11) . . ?
C32 C30 C36 122.0(11) . . ?
C30 C32 H32 121.1 . . ?
C34 C32 C30 117.8(13) . . ?
C34 C32 H32 121.1 . . ?
N2 C34 H34 117.2 . . ?
C32 C34 N2 125.6(13) . . ?
C32 C34 H34 117.2 . . ?
O10 C36 C30 117.6(10) . . ?
O12 C36 O10 124.9(10) . . ?
O12 C36 C30 117.4(11) . . ?

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
Zr1 O4 C12 O1 -16.8(18) . . . . ?
Zr1 O4 C12 C1 160.1(7) . . . . ?
Zr1 O8 C24 O6 27.6(17) . . . . ?
Zr1 O8 C24 C18 -153.6(8) . . . . ?
Zr1 C7 C2 C29 -66.8(3) . . . . ?
Zr1 C7 C31 C15 66.0(3) . . . . ?
Zr1 C2 C29 C15 -68.2(3) . . . . ?
Zr1 C15 C29 C2 68.3(3) . . . . ?
Zr1 C15 C31 C7 -66.9(3) . . . . ?
Zr2 O6 C24 O8 -26.7(17) . . . . ?
Zr2 O6 C24 C18 154.5(8) . . . . ?
Zr2 O12 C36 O10 18.1(17) . . . . ?
Zr2 O12 C36 C30 -161.9(7) . . . . ?
Zr2 C23 C13 C25 65.6(3) . . . . ?
Zr2 C23 C27 C3 -66.6(3) . . . . ?
Zr2 C3 C25 C13 -68.2(3) . . . . ?
Zr2 C3 C27 C23 68.3(3) . . . . ?
Zr2 C13 C25 C3 66.5(3) . . . . ?
Zr3 O1 C12 O4 18.0(18) . . . . ?
Zr3 O1 C12 C1 -158.8(8) . . . . ?
Zr3 O10 C36 O12 -17.2(17) . . . . ?
Zr3 O10 C36 C30 162.8(7) . . . . ?
Zr3 C9 C11 C21 66.5(3) . . . . ?
Zr3 C9 C19 C5 -67.0(3) . . . . ?
Zr3 C5 C19 C9 68.2(4) . . . . ?
Zr3 C5 C21 C11 -68.6(4) . . . . ?
Zr3 C11 C21 C5 67.5(4) . . . . ?
Ni1 N1 C6 C4 -179.4(8) 3_656 . . . ?
Ni1 N1 C8 C10 179.8(9) 3_656 . . . ?
Ni1 N4 C14 C16 -172.0(9) . . . . ?
Ni1 N4 C22 C20 172.8(9) . . . . ?
N1 C8 C10 C1 -4(2) . . . . ?
N2 C26 C28 C30 2.3(18) . . . . ?
N4 C14 C16 C18 -3.6(19) . . . . ?
C1 C4 C6 N1 3.5(19) . . . . ?
C4 C1 C10 C8 5.7(19) . . . . ?
C4 C1 C12 O1 175.2(11) . . . . ?
C4 C1 C12 O4 -2.0(17) . . . . ?
C6 N1 C8 C10 2(2) . . . . ?
C7 C2 C29 Zr1 68.2(3) . . . . ?
C7 C2 C29 C15 0.0 . . . . ?
C2 C7 C31 Zr1 -66.0(3) . . . . ?
C2 C7 C31 C15 0.0 . . . . ?
C29 C15 C31 Zr1 66.9(3) . . . . ?
C29 C15 C31 C7 0.0 . . . . ?
C31 C7 C2 Zr1 66.8(3) . . . . ?
C31 C7 C2 C29 0.0 . . . . ?
C31 C15 C29 Zr1 -68.3(3) . . . . ?
C31 C15 C29 C2 0.0 . . . . ?
C8 N1 C6 C4 -1.6(18) . . . . ?
C9 C11 C21 Zr3 -67.5(4) . . . . ?
C9 C11 C21 C5 0.0 . . . . ?
C11 C9 C19 Zr3 66.9(3) . . . . ?
C11 C9 C19 C5 0.0 . . . . ?
C19 C9 C11 Zr3 -66.5(3) . . . . ?
C19 C9 C11 C21 0.0 . . . . ?
C19 C5 C21 Zr3 68.5(4) . . . . ?
C19 C5 C21 C11 -0.1 . . . . ?
C21 C5 C19 Zr3 -68.1(4) . . . . ?
C21 C5 C19 C9 0.0 . . . . ?
C10 C1 C4 C6 -5.5(19) . . . . ?
C10 C1 C12 O1 -3.6(18) . . . . ?
C10 C1 C12 O4 179.2(11) . . . . ?
C12 C1 C4 C6 175.7(12) . . . . ?
C12 C1 C10 C8 -175.4(11) . . . . ?
C14 N4 C22 C20 -2.9(18) . . . . ?
C14 C16 C18 C20 2.7(19) . . . . ?
C14 C16 C18 C24 179.7(11) . . . . ?
C16 C18 C20 C22 -2.0(18) . . . . ?
C16 C18 C24 O6 -2.0(17) . . . . ?
C16 C18 C24 O8 179.1(11) . . . . ?
C18 C20 C22 N4 2.1(19) . . . . ?
C20 C18 C24 O6 174.9(11) . . . . ?
C20 C18 C24 O8 -4.0(17) . . . . ?
C22 N4 C14 C16 3.7(19) . . . . ?
C23 C13 C25 Zr2 -66.5(3) . . . . ?
C23 C13 C25 C3 0.0 . . . . ?
C13 C23 C27 Zr2 66.7(3) . . . . ?
C13 C23 C27 C3 0.0 . . . . ?
C25 C3 C27 Zr2 -68.3(3) . . . . ?
C25 C3 C27 C23 0.0 . . . . ?
C27 C23 C13 Zr2 -65.6(3) . . . . ?
C27 C23 C13 C25 0.0 . . . . ?
C27 C3 C25 Zr2 68.2(3) . . . . ?
C27 C3 C25 C13 0.0 . . . . ?
C24 C18 C20 C22 -178.9(11) . . . . ?
C26 N2 C34 C32 0(2) . . . . ?
C26 C28 C30 C32 -2.4(18) . . . . ?
C26 C28 C30 C36 -179.9(10) . . . . ?
C28 C30 C32 C34 1.5(19) . . . . ?
C28 C30 C36 O10 -178.0(10) . . . . ?
C28 C30 C36 O12 2.0(17) . . . . ?
C30 C32 C34 N2 0(2) . . . . ?
C32 C30 C36 O10 4.6(17) . . . . ?
C32 C30 C36 O12 -175.4(11) . . . . ?
C34 N2 C26 C28 -1.1(18) . . . . ?
C36 C30 C32 C34 178.8(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.509 -0.276 0.250 762.3 178.2 '2 DMF,10 H2O'
2 -0.019 -0.700 0.750 762.3 178.5 '2 DMF,10 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(5)
2 0.46(5)

# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O14      --H14      .     Please Check 
RESPONSE: Position optimised to match electron density map.  Acceptor could 
be a water molecule that is not included in the model.
;
