# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_eric635
_database_code_depnum_ccdc_archive 'CCDC 2321239'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2022-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H64 N2 O22 Zr6, 2(Cl), 4[C3H7NO]'
_chemical_formula_sum            'C70 H92 Cl2 N6 O26 Zr6'
_chemical_formula_weight         2051.71
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.0277(6)
_cell_length_b                   31.9593(12)
_cell_length_c                   20.8847(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9362.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      56.91
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.356
_exptl_absorpt_coefficient_mu    6.390
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0855 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.7054.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0560
0.00 0.00 1.00 0.0100
-2.00 4.00 -3.00 0.0730
-1.00 2.00 4.00 0.0440
1.00 -2.00 3.00 0.0580
-4.00 1.00 -1.00 0.0790
-2.00 0.00 -1.00 0.0810
-1.00 -4.00 2.00 0.0560
0.00 -1.00 -1.00 0.0580
0.00 -4.00 1.00 0.0360
0.00 4.00 -1.00 0.0330
1.00 -4.00 -2.00 0.0670
-1.00 4.00 2.00 0.0410
4.00 -4.00 1.00 0.0820
4.00 -1.00 3.00 0.0910
3.00 -1.00 -2.00 0.0970
3.00 4.00 4.00 0.0700
1.00 2.00 -2.00 0.0710
1.00 4.00 -1.00 0.0480
0.00 1.00 1.00 0.0270

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43756
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        56.960
_diffrn_reflns_theta_max         56.960
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6002
_reflns_number_total             6412
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6412
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.1118
_refine_ls_restrained_S_all      1.143
_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)+323.8655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2408
_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. Restrained distances
 C26-C23 \\sim C25-C23 \\sim C24-C23 \\sim C34-C33 \\sim C35-C33 \\sim C33-C36
 with sigma of 0.02
 C26-C24 \\sim C24-C25 \\sim C25-C26 \\sim C34-C35 \\sim C35-C36 \\sim C36-C34
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 2A
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C1) = Uanis(C1A)
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(C2A)=Sof(H2AA)=Sof(C3A)=Sof(H3AA)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=1-FVAR(1)
 Sof(C1)=Sof(H1B)=Sof(C2)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=FVAR(1)
 Fixed Sof: O9(0.5) O12(0.5) N1(0.5) H1A(0.5) N2(0.5) H2A(0.5) C22(0.5)
 C23(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C32(0.5) C33(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) H36C(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1B), C2(H2B), C3(H3A), C4(H4), C5(H5), C1A(H1AA), C5A(H5A)
5.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
5.c Aromatic/amide H refined with riding coordinates:
 O1(H1), O2(H2), O3(H3), N1(H1A), N2(H2A), C2A(H2AA), C3A(H3AA), C4A(H4A),
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C20(H20), C28(H28), C30(H30)
5.d Fitted pentagon refined as free rotating group:
 C1(C2,C3,C4,C5), C1A(C2A,C3A,C4A,C5A)
;
_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 0.27240(10) 0.42257(4) 0.53692(10) 0.0673(6) Uani 1 1 d . . . . .
Zr2 Zr 0.09374(10) 0.42231(4) 0.43015(7) 0.0479(4) Uani 1 1 d . . . . .
Zr3 Zr 0.07113(8) 0.37112(4) 0.56888(6) 0.0342(3) Uani 1 1 d . . . . .
O1 O 0.1658(7) 0.4172(3) 0.6066(5) 0.056(3) Uani 1 1 d . . . . .
H1 H 0.160723 0.431934 0.645974 0.067 Uiso 1 1 calc R U . . .
O2 O 0.1875(7) 0.4634(3) 0.4808(5) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.190360 0.493050 0.478735 0.057 Uiso 1 1 calc R U . . .
O3 O 0.0014(6) 0.4160(2) 0.5097(4) 0.032(2) Uani 1 1 d . . . . .
H3 H -0.057298 0.429977 0.517254 0.039 Uiso 1 1 calc R U . . .
O4 O 0.1661(7) 0.3860(3) 0.4969(5) 0.048(3) Uani 1 1 d . . . . .
O5 O 0.3408(10) 0.4048(3) 0.4448(8) 0.090(4) Uani 1 1 d . U . . .
O6 O 0.2200(10) 0.4040(3) 0.3736(8) 0.088(4) Uani 1 1 d . U . . .
O7 O 0.1835(6) 0.3261(3) 0.5879(5) 0.0428(19) Uani 1 1 d . U . . .
O8 O 0.3207(7) 0.3605(3) 0.5628(5) 0.050(2) Uani 1 1 d . U . . .
O9 O 0.5893(15) 0.3118(7) 0.4958(11) 0.062(4) Uani 0.5 1 d . U P A -1
O10 O 0.0270(6) 0.3255(3) 0.4958(4) 0.0330(17) Uani 1 1 d . U . . .
O11 O 0.0396(7) 0.3600(3) 0.4021(4) 0.0367(18) Uani 1 1 d . U . . .
O12 O -0.1365(15) 0.3054(6) 0.2285(8) 0.050(4) Uani 0.5 1 d . U P B -1
N1 N 0.5655(12) 0.2458(13) 0.5271(9) 0.048(3) Uani 0.5 1 d . U P A -1
H1A H 0.592359 0.221194 0.533202 0.058 Uiso 0.5 1 calc R U P A -1
N2 N -0.0696(13) 0.2433(8) 0.2458(8) 0.038(2) Uani 0.5 1 d . U P B -1
H2A H -0.052208 0.219874 0.226894 0.046 Uiso 0.5 1 calc R U P B -1
C1 C 0.436(2) 0.4547(11) 0.514(2) 0.0640(12) Uani 0.35(2) 1 d G U P C -2
H1B H 0.473966 0.450900 0.473451 0.077 Uiso 0.35(2) 1 calc R U P C -2
C2 C 0.367(3) 0.4864(9) 0.5246(19) 0.0642(12) Uani 0.35(2) 1 d G U P C -2
H2B H 0.351788 0.510141 0.495134 0.077 Uiso 0.35(2) 1 calc R U P C -2
C3 C 0.332(2) 0.4813(11) 0.588(2) 0.0642(12) Uani 0.35(2) 1 d G U P C -2
H3A H 0.292353 0.502381 0.611619 0.077 Uiso 0.35(2) 1 calc R U P C -2
C4 C 0.379(3) 0.4466(11) 0.6159(17) 0.0641(12) Uani 0.35(2) 1 d G U P C -2
H4 H 0.376929 0.438885 0.662278 0.077 Uiso 0.35(2) 1 calc R U P C -2
C5 C 0.443(2) 0.4302(9) 0.570(2) 0.0642(12) Uani 0.35(2) 1 d G U P C -2
H5 H 0.489509 0.406775 0.577217 0.077 Uiso 0.35(2) 1 calc R U P C -2
C1A C 0.3764(14) 0.4878(5) 0.5475(10) 0.0640(12) Uani 0.65(2) 1 d G U P C -1
H1AA H 0.382484 0.510336 0.514568 0.077 Uiso 0.65(2) 1 calc R U P C -1
C2A C 0.3167(12) 0.4894(5) 0.6023(11) 0.0642(12) Uani 0.65(2) 1 d G U P C -1
H2AA H 0.267505 0.509239 0.609932 0.077 Uiso 0.65(2) 1 calc R U P C -1
C3A C 0.3434(14) 0.4562(6) 0.6438(9) 0.0642(12) Uani 0.65(2) 1 d G U P C -1
H3AA H 0.315269 0.449968 0.684081 0.077 Uiso 0.65(2) 1 calc R U P C -1
C4A C 0.4196(13) 0.4341(5) 0.6146(12) 0.0641(12) Uani 0.65(2) 1 d G U P C -1
H4A H 0.451426 0.410387 0.631910 0.077 Uiso 0.65(2) 1 calc R U P C -1
C5A C 0.4400(12) 0.4536(5) 0.5551(11) 0.0642(12) Uani 0.65(2) 1 d G U P C -1
H5A H 0.497292 0.447947 0.527910 0.077 Uiso 0.65(2) 1 calc R U P C -1
C6 C 0.0692(16) 0.4900(6) 0.3675(8) 0.075(3) Uani 1 1 d . U . . .
H6 H 0.113028 0.512462 0.372220 0.090 Uiso 1 1 calc R U . . .
C7 C 0.0786(17) 0.4571(6) 0.3231(8) 0.075(3) Uani 1 1 d . U . . .
H7 H 0.131894 0.451792 0.296250 0.091 Uiso 1 1 calc R U . . .
C8 C -0.0049(16) 0.4339(6) 0.3260(8) 0.074(3) Uani 1 1 d . U . . .
H8 H -0.022163 0.411718 0.298029 0.088 Uiso 1 1 calc R U . . .
C9 C -0.0584(16) 0.4485(5) 0.3764(8) 0.072(3) Uani 1 1 d . U . . .
H9 H -0.116196 0.436391 0.391118 0.087 Uiso 1 1 calc R U . . .
C10 C -0.0138(16) 0.4849(5) 0.4035(8) 0.073(3) Uani 1 1 d . U . . .
H10 H -0.035746 0.501595 0.438066 0.087 Uiso 1 1 calc R U . . .
C11 C -0.0632(13) 0.3888(6) 0.6450(7) 0.060(3) Uani 1 1 d . U . . .
H11 H -0.084863 0.416989 0.644636 0.072 Uiso 1 1 calc R U . . .
C12 C -0.0976(14) 0.3570(5) 0.6091(7) 0.060(3) Uani 1 1 d . U . . .
H12 H -0.148483 0.358854 0.579237 0.072 Uiso 1 1 calc R U . . .
C13 C -0.0485(13) 0.3229(6) 0.6225(7) 0.060(3) Uani 1 1 d . U . . .
H13 H -0.059996 0.296668 0.602583 0.072 Uiso 1 1 calc R U . . .
C14 C 0.0191(14) 0.3289(5) 0.6668(7) 0.060(3) Uani 1 1 d . U . . .
H14 H 0.061871 0.308329 0.682771 0.072 Uiso 1 1 calc R U . . .
C15 C 0.0151(14) 0.3714(5) 0.6855(7) 0.061(3) Uani 1 1 d . U . . .
H15 H 0.053191 0.385473 0.716332 0.073 Uiso 1 1 calc R U . . .
C16 C 0.3024(16) 0.3964(6) 0.3876(13) 0.089(4) Uani 1 1 d . U . . .
H16 H 0.341787 0.383694 0.356091 0.107 Uiso 1 1 calc R U . . .
C17 C 0.2721(10) 0.3270(4) 0.5745(8) 0.0455(17) Uani 1 1 d . U . . .
C18 C 0.2765(14) 0.250000 0.5771(10) 0.039(3) Uani 1 2 d S TU P . .
H18 H 0.209860 0.250000 0.585198 0.047 Uiso 1 2 calc R U P . .
C19 C 0.3251(10) 0.2866(4) 0.5711(7) 0.0413(18) Uani 1 1 d . U . . .
C20 C 0.4229(10) 0.2875(4) 0.5542(7) 0.042(2) Uani 1 1 d . U . . .
H20 H 0.454574 0.313481 0.547973 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4721(14) 0.250000 0.5466(11) 0.044(2) Uani 1 2 d S TU P . .
C22 C 0.621(2) 0.2763(10) 0.4987(16) 0.054(3) Uani 0.5 1 d . U P A -1
C23 C 0.7171(17) 0.2634(6) 0.4758(11) 0.057(3) Uani 0.5 1 d D U P A -1
C24 C 0.7777(18) 0.2427(9) 0.5264(11) 0.062(5) Uani 0.5 1 d D U P A -1
H24A H 0.839527 0.235091 0.507943 0.093 Uiso 0.5 1 calc R U P A -1
H24B H 0.787385 0.262162 0.562063 0.093 Uiso 0.5 1 calc R U P A -1
H24C H 0.745472 0.217487 0.541929 0.093 Uiso 0.5 1 calc R U P A -1
C25 C 0.709(2) 0.2340(7) 0.4188(12) 0.060(5) Uani 0.5 1 d D U P A -1
H25A H 0.772569 0.225868 0.404426 0.090 Uiso 0.5 1 calc R U P A -1
H25B H 0.672923 0.209008 0.431378 0.090 Uiso 0.5 1 calc R U P A -1
H25C H 0.675248 0.248267 0.383838 0.090 Uiso 0.5 1 calc R U P A -1
C26 C 0.763(2) 0.3035(7) 0.4537(13) 0.060(5) Uani 0.5 1 d D U P A -1
H26A H 0.827740 0.297490 0.437765 0.090 Uiso 0.5 1 calc R U P A -1
H26B H 0.725332 0.315991 0.419358 0.090 Uiso 0.5 1 calc R U P A -1
H26C H 0.767533 0.323119 0.489709 0.090 Uiso 0.5 1 calc R U P A -1
C27 C 0.0286(10) 0.3282(4) 0.4360(6) 0.0329(16) Uani 1 1 d . U . . .
C28 C 0.0246(13) 0.250000 0.4342(8) 0.030(2) Uani 1 2 d S TU P . .
H28 H 0.046462 0.250000 0.477206 0.036 Uiso 1 2 calc R U P . .
C29 C 0.0086(9) 0.2881(4) 0.4029(6) 0.0307(17) Uani 1 1 d . U . . .
C30 C -0.0198(9) 0.2875(4) 0.3401(6) 0.0312(19) Uani 1 1 d . U . . .
H30 H -0.028466 0.313237 0.318090 0.037 Uiso 1 1 calc R U . . .
C31 C -0.0363(14) 0.250000 0.3075(8) 0.034(2) Uani 1 2 d S TU P . .
C32 C -0.124(2) 0.2683(9) 0.2134(12) 0.043(3) Uani 0.5 1 d . U P B -1
C33 C -0.1712(13) 0.2525(8) 0.1477(9) 0.047(3) Uani 0.5 1 d D U P B -1
C34 C -0.0990(18) 0.2300(8) 0.1084(12) 0.052(5) Uani 0.5 1 d D U P B -1
H34A H -0.071912 0.206910 0.133442 0.077 Uiso 0.5 1 calc R U P B -1
H34B H -0.129531 0.218751 0.069837 0.077 Uiso 0.5 1 calc R U P B -1
H34C H -0.048156 0.249369 0.096087 0.077 Uiso 0.5 1 calc R U P B -1
C35 C -0.2151(19) 0.2882(7) 0.1118(12) 0.047(4) Uani 0.5 1 d D U P B -1
H35A H -0.262050 0.302207 0.139066 0.071 Uiso 0.5 1 calc R U P B -1
H35B H -0.165297 0.308106 0.099481 0.071 Uiso 0.5 1 calc R U P B -1
H35C H -0.246672 0.277488 0.073231 0.071 Uiso 0.5 1 calc R U P B -1
C36 C -0.2484(18) 0.2230(8) 0.1703(13) 0.054(5) Uani 0.5 1 d D U P B -1
H36A H -0.294951 0.238459 0.196049 0.082 Uiso 0.5 1 calc R U P B -1
H36B H -0.280325 0.210562 0.133178 0.082 Uiso 0.5 1 calc R U P B -1
H36C H -0.219849 0.200767 0.196400 0.082 Uiso 0.5 1 calc R U P B -1
Cl1 Cl 0.2057(3) 0.55926(13) 0.4830(2) 0.0670(13) 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 O1 2.094(12) . ?
Zr1 O2 2.120(10) . ?
Zr1 O4 2.072(10) . ?
Zr1 O5 2.223(15) . ?
Zr1 O8 2.165(9) . ?
Zr1 C1 2.56(3) . ?
Zr1 C2 2.44(3) . ?
Zr1 C3 2.31(4) . ?
Zr1 C4 2.35(4) . ?
Zr1 C5 2.51(3) . ?
Zr1 C1A 2.553(18) . ?
Zr1 C5A 2.579(17) . ?
Zr2 Zr3 3.3424(18) . ?
Zr2 O2 2.139(10) . ?
Zr2 O3 2.116(8) . ?
Zr2 O4 2.079(11) . ?
Zr2 O6 2.207(12) . ?
Zr2 O11 2.211(9) . ?
Zr2 C6 2.552(17) . ?
Zr2 C7 2.506(16) . ?
Zr2 C8 2.604(18) . ?
Zr2 C9 2.55(2) . ?
Zr2 C10 2.565(18) . ?
Zr3 O1 2.134(9) . ?
Zr3 O3 2.132(8) . ?
Zr3 O4 2.063(10) . ?
Zr3 O7 2.172(9) . ?
Zr3 O10 2.200(8) . ?
Zr3 C11 2.530(16) . ?
Zr3 C12 2.551(17) . ?
Zr3 C13 2.538(16) . ?
Zr3 C14 2.557(15) . ?
Zr3 C15 2.559(14) . ?
O1 H1 0.9500 . ?
O2 H2 0.9500 . ?
O3 H3 0.9500 . ?
O5 C16 1.34(3) . ?
O6 C16 1.22(3) . ?
O7 C17 1.274(17) . ?
O8 C17 1.291(17) . ?
O9 C22 1.22(4) . ?
O10 C27 1.250(15) . ?
O11 C27 1.249(15) . ?
O12 C32 1.24(3) . ?
N1 H1A 0.8800 . ?
N1 C21 1.38(3) . ?
N1 C22 1.38(4) . ?
N2 H2A 0.8800 . ?
N2 C31 1.39(2) . ?
N2 C32 1.29(3) . ?
C1 H1B 1.0000 . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C2 H2B 1.0000 . ?
C2 C3 1.4200 . ?
C3 H3A 1.0000 . ?
C3 C4 1.4200 . ?
C4 H4 1.0000 . ?
C4 C5 1.4200 . ?
C5 H5 1.0000 . ?
C1A H1AA 1.0000 . ?
C1A C2A 1.4200 . ?
C1A C5A 1.4200 . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.4200 . ?
C3A H3AA 0.9500 . ?
C3A C4A 1.4200 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.4200 . ?
C5A H5A 1.0000 . ?
C6 H6 0.9500 . ?
C6 C7 1.41(2) . ?
C6 C10 1.40(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.39(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.37(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.44(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.35(2) . ?
C11 C15 1.49(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.32(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.34(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.41(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.492(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(17) 7_565 ?
C18 C19 1.360(17) . ?
C19 C20 1.417(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(17) . ?
C22 C23 1.49(4) . ?
C23 C24 1.508(18) . ?
C23 C25 1.521(18) . ?
C23 C26 1.510(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.482(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.401(15) . ?
C28 C29 1.401(15) 7_565 ?
C29 C30 1.372(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(15) . ?
C32 C33 1.60(3) . ?
C33 C34 1.490(18) . ?
C33 C35 1.497(17) . ?
C33 C36 1.512(18) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
O1 Zr1 O2 91.9(4) . . ?
O1 Zr1 O5 152.7(4) . . ?
O1 Zr1 O8 88.6(4) . . ?
O1 Zr1 C1 143.6(9) . . ?
O1 Zr1 C2 121.9(10) . . ?
O1 Zr1 C3 90.2(10) . . ?
O1 Zr1 C4 89.6(11) . . ?
O1 Zr1 C5 120.0(12) . . ?
O1 Zr1 C1A 114.5(6) . . ?
O1 Zr1 C5A 125.5(6) . . ?
O2 Zr1 O5 85.5(5) . . ?
O2 Zr1 O8 151.4(4) . . ?
O2 Zr1 C1 98.7(9) . . ?
O2 Zr1 C2 74.5(7) . . ?
O2 Zr1 C3 87.5(9) . . ?
O2 Zr1 C4 122.9(9) . . ?
O2 Zr1 C5 129.0(8) . . ?
O2 Zr1 C1A 82.3(4) . . ?
O2 Zr1 C5A 110.9(5) . . ?
O4 Zr1 O1 73.7(4) . . ?
O4 Zr1 O2 73.7(4) . . ?
O4 Zr1 O5 79.5(5) . . ?
O4 Zr1 O8 79.0(4) . . ?
O4 Zr1 C1 142.6(9) . . ?
O4 Zr1 C2 144.9(8) . . ?
O4 Zr1 C3 154.5(8) . . ?
O4 Zr1 C4 157.5(9) . . ?
O4 Zr1 C5 148.7(8) . . ?
O4 Zr1 C1A 155.1(5) . . ?
O4 Zr1 C5A 158.8(5) . . ?
O5 Zr1 C1 63.3(9) . . ?
O5 Zr1 C2 83.6(11) . . ?
O5 Zr1 C3 116.8(10) . . ?
O5 Zr1 C4 114.5(12) . . ?
O5 Zr1 C5 81.4(12) . . ?
O5 Zr1 C1A 92.1(6) . . ?
O5 Zr1 C5A 80.3(6) . . ?
O8 Zr1 O5 81.2(4) . . ?
O8 Zr1 C1 97.8(9) . . ?
O8 Zr1 C2 128.4(8) . . ?
O8 Zr1 C3 121.2(9) . . ?
O8 Zr1 C4 85.7(9) . . ?
O8 Zr1 C5 73.8(7) . . ?
O8 Zr1 C1A 123.2(5) . . ?
O8 Zr1 C5A 91.7(5) . . ?
C2 Zr1 C1 32.9(4) . . ?
C2 Zr1 C5 55.3(5) . . ?
C3 Zr1 C1 56.0(5) . . ?
C3 Zr1 C2 34.6(5) . . ?
C3 Zr1 C4 35.4(5) . . ?
C3 Zr1 C5 56.7(5) . . ?
C4 Zr1 C1 55.5(5) . . ?
C4 Zr1 C2 57.2(6) . . ?
C4 Zr1 C5 33.8(4) . . ?
C5 Zr1 C1 32.5(4) . . ?
C1A Zr1 C5A 32.12(19) . . ?
Zr3 Zr2 Zr1 59.73(4) . . ?
O2 Zr2 Zr1 37.8(3) . . ?
O2 Zr2 Zr3 86.0(3) . . ?
O2 Zr2 O6 86.2(5) . . ?
O2 Zr2 O11 153.6(3) . . ?
O2 Zr2 C6 79.4(5) . . ?
O2 Zr2 C7 102.8(5) . . ?
O2 Zr2 C8 130.8(5) . . ?
O2 Zr2 C9 122.0(5) . . ?
O2 Zr2 C10 89.5(5) . . ?
O3 Zr2 Zr1 86.3(2) . . ?
O3 Zr2 Zr3 38.3(2) . . ?
O3 Zr2 O2 92.6(4) . . ?
O3 Zr2 O6 152.4(4) . . ?
O3 Zr2 O11 85.0(3) . . ?
O3 Zr2 C6 113.6(5) . . ?
O3 Zr2 C7 133.7(6) . . ?
O3 Zr2 C8 110.1(5) . . ?
O3 Zr2 C9 82.2(5) . . ?
O3 Zr2 C10 83.4(5) . . ?
O4 Zr2 Zr1 36.0(3) . . ?
O4 Zr2 Zr3 36.1(3) . . ?
O4 Zr2 O2 73.2(4) . . ?
O4 Zr2 O3 73.7(3) . . ?
O4 Zr2 O6 79.6(5) . . ?
O4 Zr2 O11 80.9(3) . . ?
O4 Zr2 C6 152.1(6) . . ?
O4 Zr2 C7 152.6(6) . . ?
O4 Zr2 C8 154.0(5) . . ?
O4 Zr2 C9 152.4(5) . . ?
O4 Zr2 C10 150.2(5) . . ?
O6 Zr2 Zr1 75.9(5) . . ?
O6 Zr2 Zr3 114.2(4) . . ?
O6 Zr2 O11 84.0(4) . . ?
O6 Zr2 C6 93.3(6) . . ?
O6 Zr2 C7 73.0(7) . . ?
O6 Zr2 C8 91.0(6) . . ?
O6 Zr2 C9 121.5(6) . . ?
O6 Zr2 C10 124.2(5) . . ?
O11 Zr2 Zr1 115.8(2) . . ?
O11 Zr2 Zr3 75.9(2) . . ?
O11 Zr2 C6 125.6(5) . . ?
O11 Zr2 C7 97.7(5) . . ?
O11 Zr2 C8 74.0(5) . . ?
O11 Zr2 C9 83.8(5) . . ?
O11 Zr2 C10 116.3(5) . . ?
C6 Zr2 Zr1 116.1(5) . . ?
C6 Zr2 Zr3 147.9(4) . . ?
C6 Zr2 C8 51.7(6) . . ?
C6 Zr2 C9 51.9(7) . . ?
C6 Zr2 C10 31.7(6) . . ?
C7 Zr2 Zr1 130.9(5) . . ?
C7 Zr2 Zr3 169.3(5) . . ?
C7 Zr2 C6 32.3(5) . . ?
C7 Zr2 C8 31.4(6) . . ?
C7 Zr2 C9 52.5(7) . . ?
C7 Zr2 C10 53.9(6) . . ?
C8 Zr2 Zr1 162.1(5) . . ?
C8 Zr2 Zr3 138.0(5) . . ?
C9 Zr2 Zr1 156.4(4) . . ?
C9 Zr2 Zr3 117.5(4) . . ?
C9 Zr2 C8 30.9(6) . . ?
C9 Zr2 C10 32.6(6) . . ?
C10 Zr2 Zr1 125.6(4) . . ?
C10 Zr2 Zr3 120.9(4) . . ?
C10 Zr2 C8 52.8(6) . . ?
Zr1 Zr3 Zr2 60.32(5) . . ?
O1 Zr3 Zr1 37.5(3) . . ?
O1 Zr3 Zr2 85.6(3) . . ?
O1 Zr3 O7 86.5(3) . . ?
O1 Zr3 O10 152.7(4) . . ?
O1 Zr3 C11 94.4(5) . . ?
O1 Zr3 C12 125.3(5) . . ?
O1 Zr3 C13 131.9(5) . . ?
O1 Zr3 C14 104.3(5) . . ?
O1 Zr3 C15 80.6(5) . . ?
O3 Zr3 Zr1 86.6(2) . . ?
O3 Zr3 Zr2 37.9(2) . . ?
O3 Zr3 O1 92.0(4) . . ?
O3 Zr3 O7 152.3(4) . . ?
O3 Zr3 O10 85.1(3) . . ?
O3 Zr3 C11 82.7(5) . . ?
O3 Zr3 C12 83.4(5) . . ?
O3 Zr3 C13 111.2(5) . . ?
O3 Zr3 C14 133.5(5) . . ?
O3 Zr3 C15 114.1(5) . . ?
O4 Zr3 Zr1 36.3(3) . . ?
O4 Zr3 Zr2 36.4(3) . . ?
O4 Zr3 O1 73.1(4) . . ?
O4 Zr3 O3 73.7(4) . . ?
O4 Zr3 O7 79.5(4) . . ?
O4 Zr3 O10 80.1(3) . . ?
O4 Zr3 C11 152.5(5) . . ?
O4 Zr3 C12 151.5(5) . . ?
O4 Zr3 C13 152.6(5) . . ?
O4 Zr3 C14 152.6(5) . . ?
O4 Zr3 C15 152.9(5) . . ?
O7 Zr3 Zr1 75.5(2) . . ?
O7 Zr3 Zr2 114.5(3) . . ?
O7 Zr3 O10 83.8(3) . . ?
O7 Zr3 C11 125.0(5) . . ?
O7 Zr3 C12 119.7(5) . . ?
O7 Zr3 C13 89.8(5) . . ?
O7 Zr3 C14 73.2(5) . . ?
O7 Zr3 C15 92.9(5) . . ?
O10 Zr3 Zr1 115.2(2) . . ?
O10 Zr3 Zr2 75.5(2) . . ?
O10 Zr3 C11 112.0(5) . . ?
O10 Zr3 C12 81.4(4) . . ?
O10 Zr3 C13 73.6(4) . . ?
O10 Zr3 C14 97.2(4) . . ?
O10 Zr3 C15 125.2(5) . . ?
C11 Zr3 Zr1 130.3(4) . . ?
C11 Zr3 Zr2 120.4(4) . . ?
C11 Zr3 C12 30.9(5) . . ?
C11 Zr3 C13 50.7(6) . . ?
C11 Zr3 C14 53.3(6) . . ?
C11 Zr3 C15 34.1(5) . . ?
C12 Zr3 Zr1 159.8(4) . . ?
C12 Zr3 Zr2 117.4(4) . . ?
C12 Zr3 C14 51.6(6) . . ?
C12 Zr3 C15 53.3(6) . . ?
C13 Zr3 Zr1 161.3(4) . . ?
C13 Zr3 Zr2 137.9(4) . . ?
C13 Zr3 C12 30.0(5) . . ?
C13 Zr3 C14 30.5(5) . . ?
C13 Zr3 C15 51.6(5) . . ?
C14 Zr3 Zr1 131.5(4) . . ?
C14 Zr3 Zr2 168.2(4) . . ?
C14 Zr3 C15 32.1(5) . . ?
C15 Zr3 Zr1 116.7(4) . . ?
C15 Zr3 Zr2 148.5(4) . . ?
Zr1 O1 Zr3 104.1(4) . . ?
Zr1 O1 H1 127.9 . . ?
Zr3 O1 H1 127.9 . . ?
Zr1 O2 Zr2 104.0(4) . . ?
Zr1 O2 H2 128.0 . . ?
Zr2 O2 H2 128.0 . . ?
Zr2 O3 Zr3 103.8(4) . . ?
Zr2 O3 H3 128.1 . . ?
Zr3 O3 H3 128.1 . . ?
Zr1 O4 Zr2 107.8(4) . . ?
Zr3 O4 Zr1 107.5(5) . . ?
Zr3 O4 Zr2 107.6(4) . . ?
C16 O5 Zr1 130.6(13) . . ?
C16 O6 Zr2 133.4(18) . . ?
C17 O7 Zr3 130.7(9) . . ?
C17 O8 Zr1 129.9(9) . . ?
C27 O10 Zr3 129.9(8) . . ?
C27 O11 Zr2 128.7(8) . . ?
C21 N1 H1A 116.8 . . ?
C21 N1 C22 126(3) . . ?
C22 N1 H1A 116.8 . . ?
C31 N2 H2A 117.0 . . ?
C32 N2 H2A 117.0 . . ?
C32 N2 C31 126(2) . . ?
Zr1 C1 H1B 126.0 . . ?
C2 C1 Zr1 69.1(12) . . ?
C2 C1 H1B 126.0 . . ?
C5 C1 Zr1 71.7(12) . . ?
C5 C1 H1B 126.0 . . ?
C5 C1 C2 108.0 . . ?
Zr1 C2 H2B 125.8 . . ?
C1 C2 Zr1 78.1(13) . . ?
C1 C2 H2B 125.8 . . ?
C1 C2 C3 108.0 . . ?
C3 C2 Zr1 67.6(14) . . ?
C3 C2 H2B 125.8 . . ?
Zr1 C3 H3A 125.3 . . ?
C2 C3 Zr1 77.8(14) . . ?
C2 C3 H3A 125.3 . . ?
C4 C3 Zr1 73.9(13) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 H3A 125.3 . . ?
Zr1 C4 H4 125.5 . . ?
C3 C4 Zr1 70.7(13) . . ?
C3 C4 H4 125.5 . . ?
C3 C4 C5 108.0 . . ?
C5 C4 Zr1 79.1(14) . . ?
C5 C4 H4 125.5 . . ?
Zr1 C5 H5 125.9 . . ?
C1 C5 Zr1 75.8(12) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Zr1 67.2(13) . . ?
C4 C5 H5 125.9 . . ?
Zr1 C1A H1AA 125.3 . . ?
C2A C1A Zr1 76.3(7) . . ?
C2A C1A H1AA 125.3 . . ?
C2A C1A C5A 108.0 . . ?
C5A C1A Zr1 75.0(7) . . ?
C5A C1A H1AA 125.3 . . ?
Zr1 C2A H2AA 117.4 . . ?
C1A C2A Zr1 71.8(7) . . ?
C1A C2A H2AA 126.0 . . ?
C3A C2A Zr1 76.8(7) . . ?
C3A C2A C1A 108.0 . . ?
C3A C2A H2AA 126.0 . . ?
Zr1 C3A H3AA 120.0 . . ?
C2A C3A Zr1 72.1(7) . . ?
C2A C3A H3AA 126.0 . . ?
C2A C3A C4A 108.0 . . ?
C4A C3A Zr1 73.8(7) . . ?
C4A C3A H3AA 126.0 . . ?
Zr1 C4A H4A 119.2 . . ?
C3A C4A Zr1 75.3(7) . . ?
C3A C4A H4A 126.0 . . ?
C5A C4A Zr1 71.4(7) . . ?
C5A C4A C3A 108.0 . . ?
C5A C4A H4A 126.0 . . ?
Zr1 C5A H5A 125.4 . . ?
C1A C5A Zr1 72.9(7) . . ?
C1A C5A H5A 125.4 . . ?
C4A C5A Zr1 77.1(7) . . ?
C4A C5A C1A 108.0 . . ?
C4A C5A H5A 125.4 . . ?
Zr2 C6 H6 120.0 . . ?
C7 C6 Zr2 72.0(10) . . ?
C7 C6 H6 124.9 . . ?
C10 C6 Zr2 74.7(10) . . ?
C10 C6 H6 124.9 . . ?
C10 C6 C7 110.1(19) . . ?
Zr2 C7 H7 112.4 . . ?
C6 C7 Zr2 75.6(9) . . ?
C6 C7 H7 126.5 . . ?
C8 C7 Zr2 78.2(10) . . ?
C8 C7 C6 107(2) . . ?
C8 C7 H7 126.5 . . ?
Zr2 C8 H8 122.9 . . ?
C7 C8 Zr2 70.4(11) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Zr2 72.5(11) . . ?
C9 C8 C7 108.2(18) . . ?
C9 C8 H8 125.9 . . ?
Zr2 C9 H9 116.0 . . ?
C8 C9 Zr2 76.6(12) . . ?
C8 C9 H9 125.1 . . ?
C8 C9 C10 110(2) . . ?
C10 C9 Zr2 74.2(11) . . ?
C10 C9 H9 125.1 . . ?
Zr2 C10 H10 117.7 . . ?
C6 C10 Zr2 73.7(11) . . ?
C6 C10 C9 104.3(17) . . ?
C6 C10 H10 127.9 . . ?
C9 C10 Zr2 73.2(11) . . ?
C9 C10 H10 127.9 . . ?
Zr3 C11 H11 116.4 . . ?
C12 C11 Zr3 75.4(10) . . ?
C12 C11 H11 126.4 . . ?
C12 C11 C15 107.2(16) . . ?
C15 C11 Zr3 74.0(9) . . ?
C15 C11 H11 126.4 . . ?
Zr3 C12 H12 118.0 . . ?
C11 C12 Zr3 73.7(10) . . ?
C11 C12 H12 125.7 . . ?
C13 C12 Zr3 74.4(11) . . ?
C13 C12 C11 108.5(18) . . ?
C13 C12 H12 125.7 . . ?
Zr3 C13 H13 117.1 . . ?
C12 C13 Zr3 75.6(10) . . ?
C12 C13 H13 123.2 . . ?
C12 C13 C14 113.5(17) . . ?
C14 C13 Zr3 75.5(10) . . ?
C14 C13 H13 123.2 . . ?
Zr3 C14 H14 117.7 . . ?
C13 C14 Zr3 74.0(9) . . ?
C13 C14 H14 126.3 . . ?
C13 C14 C15 107.4(18) . . ?
C15 C14 Zr3 74.0(8) . . ?
C15 C14 H14 126.3 . . ?
Zr3 C15 H15 118.3 . . ?
C11 C15 Zr3 71.9(8) . . ?
C11 C15 H15 128.3 . . ?
C14 C15 Zr3 73.9(8) . . ?
C14 C15 C11 103.4(16) . . ?
C14 C15 H15 128.3 . . ?
O5 C16 H16 118.1 . . ?
O6 C16 O5 124(2) . . ?
O6 C16 H16 118.1 . . ?
O7 C17 O8 125.2(13) . . ?
O7 C17 C19 118.4(12) . . ?
O8 C17 C19 116.4(12) . . ?
C19 C18 H18 120.6 . . ?
C19 C18 H18 120.6 7_565 . ?
C19 C18 C19 118.7(18) . 7_565 ?
C18 C19 C17 119.4(13) . . ?
C18 C19 C20 121.7(14) . . ?
C20 C19 C17 118.5(13) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(14) . . ?
C21 C20 H20 120.3 . . ?
N1 C21 C20 126(2) . . ?
N1 C21 C20 114.8(19) . 7_565 ?
C20 C21 C20 118.9(18) . 7_565 ?
O9 C22 N1 118(3) . . ?
O9 C22 C23 125(3) . . ?
N1 C22 C23 117(3) . . ?
C22 C23 C24 114(2) . . ?
C22 C23 C25 111(2) . . ?
C22 C23 C26 105(2) . . ?
C24 C23 C25 108.7(14) . . ?
C24 C23 C26 110.1(14) . . ?
C26 C23 C25 108.6(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O10 C27 C29 113.8(11) . . ?
O11 C27 O10 128.7(12) . . ?
O11 C27 C29 117.4(11) . . ?
C29 C28 H28 119.5 7_565 . ?
C29 C28 H28 119.5 . . ?
C29 C28 C29 121.0(16) 7_565 . ?
C28 C29 C27 120.2(11) . . ?
C30 C29 C27 121.0(12) . . ?
C30 C29 C28 118.6(13) . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.8(13) . . ?
C31 C30 H30 119.1 . . ?
N2 C31 C30 129.8(13) . . ?
N2 C31 C30 112.0(12) . 7_565 ?
C30 C31 C30 118.1(16) 7_565 . ?
O12 C32 N2 123(2) . . ?
O12 C32 C33 117(2) . . ?
N2 C32 C33 120(2) . . ?
C34 C33 C32 110.0(19) . . ?
C34 C33 C35 111.8(12) . . ?
C34 C33 C36 110.9(14) . . ?
C35 C33 C32 111(2) . . ?
C35 C33 C36 109.7(13) . . ?
C36 C33 C32 103.0(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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 C16 O6 13(3) . . . . ?
Zr1 O8 C17 O7 -18(2) . . . . ?
Zr1 O8 C17 C19 161.6(10) . . . . ?
Zr1 C1 C2 C3 61.5(13) . . . . ?
Zr1 C1 C5 C4 -59.8(13) . . . . ?
Zr1 C2 C3 C4 68.4(13) . . . . ?
Zr1 C3 C4 C5 71.0(14) . . . . ?
Zr1 C4 C5 C1 65.4(13) . . . . ?
Zr1 C1A C2A C3A 68.9(7) . . . . ?
Zr1 C1A C5A C4A -69.8(7) . . . . ?
Zr1 C2A C3A C4A 65.6(7) . . . . ?
Zr1 C3A C4A C5A 64.4(7) . . . . ?
Zr1 C4A C5A C1A 67.0(7) . . . . ?
Zr2 O6 C16 O5 -12(3) . . . . ?
Zr2 O11 C27 O10 16(2) . . . . ?
Zr2 O11 C27 C29 -168.5(8) . . . . ?
Zr2 C6 C7 C8 72.6(12) . . . . ?
Zr2 C6 C10 C9 -67.3(11) . . . . ?
Zr2 C7 C8 C9 63.0(13) . . . . ?
Zr2 C8 C9 C10 67.5(13) . . . . ?
Zr2 C9 C10 C6 67.7(12) . . . . ?
Zr3 O7 C17 O8 22(2) . . . . ?
Zr3 O7 C17 C19 -157.7(10) . . . . ?
Zr3 O10 C27 O11 -14(2) . . . . ?
Zr3 O10 C27 C29 169.9(8) . . . . ?
Zr3 C11 C12 C13 66.9(12) . . . . ?
Zr3 C11 C15 C14 -67.8(10) . . . . ?
Zr3 C12 C13 C14 66.8(12) . . . . ?
Zr3 C13 C14 C15 67.0(11) . . . . ?
Zr3 C14 C15 C11 66.3(9) . . . . ?
O7 C17 C19 C18 6(2) . . . . ?
O7 C17 C19 C20 178.0(14) . . . . ?
O8 C17 C19 C18 -174.0(16) . . . . ?
O8 C17 C19 C20 -2(2) . . . . ?
O9 C22 C23 C24 124(3) . . . . ?
O9 C22 C23 C25 -113(3) . . . . ?
O9 C22 C23 C26 3(4) . . . . ?
O10 C27 C29 C28 -23.5(19) . . . . ?
O10 C27 C29 C30 160.7(12) . . . . ?
O11 C27 C29 C28 160.1(14) . . . . ?
O11 C27 C29 C30 -16(2) . . . . ?
O12 C32 C33 C34 131(3) . . . . ?
O12 C32 C33 C35 6(3) . . . . ?
O12 C32 C33 C36 -111(3) . . . . ?
N1 C22 C23 C24 -54(3) . . . . ?
N1 C22 C23 C25 69(3) . . . . ?
N1 C22 C23 C26 -175(2) . . . . ?
N2 C32 C33 C34 -45(3) . . . . ?
N2 C32 C33 C35 -169(2) . . . . ?
N2 C32 C33 C36 74(3) . . . . ?
C1 C2 C3 Zr1 -68.4(13) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C5 Zr1 59.8(13) . . . . ?
C2 C1 C5 C4 0.0 . . . . ?
C2 C3 C4 Zr1 -71.0(14) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 Zr1 -65.4(13) . . . . ?
C3 C4 C5 C1 0.0 . . . . ?
C5 C1 C2 Zr1 -61.5(13) . . . . ?
C5 C1 C2 C3 0.0 . . . . ?
C1A C2A C3A Zr1 -65.6(7) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C5A Zr1 69.8(7) . . . . ?
C2A C1A C5A C4A 0.0 . . . . ?
C2A C3A C4A Zr1 -64.4(7) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A Zr1 -67.0(7) . . . . ?
C3A C4A C5A C1A 0.0 . . . . ?
C5A C1A C2A Zr1 -68.9(7) . . . . ?
C5A C1A C2A C3A 0.0 . . . . ?
C6 C7 C8 Zr2 -70.8(12) . . . . ?
C6 C7 C8 C9 -8(2) . . . . ?
C7 C6 C10 Zr2 63.8(13) . . . . ?
C7 C6 C10 C9 -3(2) . . . . ?
C7 C8 C9 Zr2 -61.7(13) . . . . ?
C7 C8 C9 C10 6(2) . . . . ?
C8 C9 C10 Zr2 -69.1(13) . . . . ?
C8 C9 C10 C6 -1(2) . . . . ?
C10 C6 C7 Zr2 -65.5(13) . . . . ?
C10 C6 C7 C8 7(2) . . . . ?
C11 C12 C13 Zr3 -66.4(11) . . . . ?
C11 C12 C13 C14 0.5(19) . . . . ?
C12 C11 C15 Zr3 68.7(10) . . . . ?
C12 C11 C15 C14 0.9(16) . . . . ?
C12 C13 C14 Zr3 -66.8(12) . . . . ?
C12 C13 C14 C15 0.2(19) . . . . ?
C13 C14 C15 Zr3 -67.0(11) . . . . ?
C13 C14 C15 C11 -0.7(16) . . . . ?
C15 C11 C12 Zr3 -67.7(10) . . . . ?
C15 C11 C12 C13 -0.9(17) . . . . ?
C17 C19 C20 C21 -175.8(16) . . . . ?
C18 C19 C20 C21 -3(3) . . . . ?
C19 C18 C19 C17 177.2(12) 7_565 . . . ?
C19 C18 C19 C20 5(3) 7_565 . . . ?
C19 C20 C21 N1 176.4(19) . . . . ?
C19 C20 C21 C20 2(3) . . . 7_565 ?
C21 N1 C22 O9 8(5) . . . . ?
C21 N1 C22 C23 -174(2) . . . . ?
C22 N1 C21 C20 -15(4) . . . . ?
C22 N1 C21 C20 160(3) . . . 7_565 ?
C27 C29 C30 C31 178.1(14) . . . . ?
C28 C29 C30 C31 2(2) . . . . ?
C29 C28 C29 C27 -178.2(11) 7_565 . . . ?
C29 C28 C29 C30 -2(3) 7_565 . . . ?
C29 C30 C31 N2 176.3(18) . . . . ?
C29 C30 C31 C30 -2(3) . . . 7_565 ?
C31 N2 C32 O12 16(4) . . . . ?
C31 N2 C32 C33 -169(2) . . . . ?
C32 N2 C31 C30 152(2) . . . 7_565 ?
C32 N2 C31 C30 -27(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 614 electrons were 
found in a volume of 3451Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C3H7NO] per Asymmetric Unit 
which account for 640 electrons 
per unit cell.
;
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 -0.320 -0.827 -0.728 3451.4 614.2 '16 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT342_eric635             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02255 Ang.  
RESPONSE: Low reolution data yield low precision structures.
;
_vrf_PLAT420_eric635             
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: Acceptor is most likely disordered DMF solvent that was 
treated as diffused contributions using SQUEEZE.
;
_vrf_THETM01_eric635             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOPs, this compound consistently deposits 
multiple crystals. The data herein represent the best of several
trials.
;
