# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_rad430_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1566399'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_rad430_0m_a         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          12 Note
RESPONSE: These reflections are (partially) obstructed by hardware
;
# Added during the CSD deposition process: Wednesday 02 August 2017 05:57 PM
# end Validation Reply Form

_audit_creation_date             2016-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            '[{(3,5-(CF3)2Pz)ZnEt}2(μ-THF)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H20 F12 N4 O Zn2'
_chemical_formula_sum            'C18 H20 F12 N4 O Zn2'
_chemical_formula_weight         667.12
_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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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                   12.5728(8)
_cell_length_b                   14.0025(8)
_cell_length_c                   14.2851(8)
_cell_angle_alpha                74.364(2)
_cell_angle_beta                 84.584(2)
_cell_angle_gamma                88.954(2)
_cell_volume                     2411.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      35.70
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.414
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0897 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.6913.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22618
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.951
_diffrn_ambient_temperature      101.82
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9505
_reflns_number_total             10459
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10459
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+11.0736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C35 \\sim C36-C35A \\sim C34-C33 \\sim C34A-C33 \\sim C18-C17 \\sim
C18-C17A \\sim C16A-C15 \\sim C16-
 C15
 with sigma of 0.008
 C35A-C34A \\sim C35-C34 \\sim C17A-C16A \\sim C17-C16
 with sigma of 0.008
3. Others
 Sof(H15C)=Sof(H15D)=Sof(H18C)=Sof(H18D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=
 Sof(C17A)=Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(H18A)=Sof(H18B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=
 Sof(H17A)=Sof(H17B)=FVAR(1)
 Sof(H33C)=Sof(H33D)=Sof(H36C)=Sof(H36D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=
 Sof(C35A)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(H33A)=Sof(H33B)=Sof(H36A)=Sof(H36B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C15(H15C,H15D), C18(H18A,
 H18B), C18(H18C,H18D), C16(H16A,H16B), C17(H17A,H17B), C16A(H16C,H16D),
 C17A(H17C,H17D), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C33(H33C,
 H33D), C36(H36A,H36B), C36(H36C,H36D), C34(H34A,H34B), C35(H35A,H35B),
 C34A(H34C,H34D), C35A(H35C,H35D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C20(H20), C25(H25)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C)
;
_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
Zn1 Zn 0.87921(3) 0.12688(3) 0.73453(3) 0.01577(10) Uani 1 1 d . . . . .
Zn2 Zn 1.07406(3) 0.29648(3) 0.71329(3) 0.01613(10) Uani 1 1 d . . . . .
F1 F 1.0017(2) -0.15419(18) 0.96754(18) 0.0292(5) Uani 1 1 d . . . . .
F2 F 0.9845(2) -0.13799(17) 0.81578(18) 0.0259(5) Uani 1 1 d . . . . .
F3 F 0.87361(18) -0.06642(18) 0.89787(19) 0.0256(5) Uani 1 1 d . . . . .
F4 F 1.3235(2) 0.1161(2) 0.92519(19) 0.0317(6) Uani 1 1 d . . . . .
F5 F 1.3290(2) 0.1958(2) 0.77384(19) 0.0328(6) Uani 1 1 d . . . . .
F6 F 1.2344(2) 0.2509(2) 0.8801(2) 0.0321(6) Uani 1 1 d . . . . .
F7 F 0.69803(19) 0.10138(17) 0.91566(19) 0.0273(5) Uani 1 1 d . . . . .
F8 F 0.61880(19) 0.20556(19) 0.80494(19) 0.0287(5) Uani 1 1 d . . . . .
F9 F 0.60773(19) 0.22185(19) 0.95133(19) 0.0292(5) Uani 1 1 d . . . . .
F10 F 1.06567(19) 0.4159(2) 0.8750(2) 0.0342(6) Uani 1 1 d . . . . .
F11 F 0.92959(19) 0.49441(18) 0.91900(18) 0.0250(5) Uani 1 1 d . . . . .
F12 F 0.9841(2) 0.52004(19) 0.76707(19) 0.0339(6) Uani 1 1 d . . . . .
O1 O 0.9772(2) 0.23877(19) 0.61290(19) 0.0175(5) Uani 1 1 d . . . . .
N1 N 1.0184(2) 0.0836(2) 0.7960(2) 0.0171(6) Uani 1 1 d . . . . .
N2 N 1.0963(2) 0.1521(2) 0.7876(2) 0.0162(6) Uani 1 1 d . . . . .
N3 N 0.8526(2) 0.2404(2) 0.7990(2) 0.0163(6) Uani 1 1 d . . . . .
N4 N 0.9309(2) 0.3082(2) 0.7907(2) 0.0167(6) Uani 1 1 d . . . . .
C1 C 1.0474(3) -0.0003(3) 0.8598(3) 0.0165(7) Uani 1 1 d . . . . .
C2 C 1.1442(3) 0.0118(3) 0.8946(3) 0.0192(7) Uani 1 1 d . . . . .
H2 H 1.1826 -0.0351 0.9399 0.023 Uiso 1 1 calc R . . . .
C3 C 1.1709(3) 0.1094(3) 0.8466(3) 0.0174(7) Uani 1 1 d . . . . .
C4 C 0.9773(3) -0.0898(3) 0.8852(3) 0.0208(8) Uani 1 1 d . . . . .
C5 C 1.2648(3) 0.1682(3) 0.8560(3) 0.0209(8) Uani 1 1 d . . . . .
C6 C 0.7717(3) 0.2613(3) 0.8585(3) 0.0169(7) Uani 1 1 d . . . . .
C7 C 0.7953(3) 0.3425(3) 0.8905(3) 0.0185(7) Uani 1 1 d . . . . .
H7 H 0.7524 0.3728 0.9326 0.022 Uiso 1 1 calc R . . . .
C8 C 0.8973(3) 0.3687(3) 0.8456(3) 0.0163(7) Uani 1 1 d . . . . .
C9 C 0.6733(3) 0.1979(3) 0.8823(3) 0.0186(7) Uani 1 1 d . . . . .
C10 C 0.9690(3) 0.4501(3) 0.8525(3) 0.0207(8) Uani 1 1 d . . . . .
C11 C 0.7780(3) 0.0626(3) 0.6738(3) 0.0266(9) Uani 1 1 d . . . . .
H11A H 0.7178 0.0360 0.7234 0.032 Uiso 1 1 calc R . . . .
H11B H 0.7487 0.1143 0.6209 0.032 Uiso 1 1 calc R . . . .
C12 C 0.8195(4) -0.0215(3) 0.6309(4) 0.0350(11) Uani 1 1 d . . . . .
H12A H 0.8789 0.0031 0.5811 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.7619 -0.0454 0.6013 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.8444 -0.0759 0.6829 0.052 Uiso 1 1 calc GR . . . .
C13 C 1.1646(4) 0.4005(3) 0.6231(3) 0.0291(9) Uani 1 1 d . . . . .
H13A H 1.2015 0.3713 0.5732 0.035 Uiso 1 1 calc R . . . .
H13B H 1.1169 0.4527 0.5889 0.035 Uiso 1 1 calc R . . . .
C14 C 1.2489(4) 0.4510(4) 0.6634(4) 0.0346(10) Uani 1 1 d . . . . .
H14A H 1.2873 0.5009 0.6098 0.052 Uiso 1 1 calc GR . . . .
H14B H 1.2995 0.4014 0.6951 0.052 Uiso 1 1 calc GR . . . .
H14C H 1.2143 0.4832 0.7111 0.052 Uiso 1 1 calc GR . . . .
C15 C 1.0412(3) 0.1923(3) 0.5457(3) 0.0250(8) Uani 1 1 d D . . . .
H15A H 1.0395 0.1192 0.5713 0.030 Uiso 0.70(2) 1 calc R . P A 1
H15B H 1.1164 0.2153 0.5367 0.030 Uiso 0.70(2) 1 calc R . P A 1
H15C H 1.0168 0.1235 0.5539 0.030 Uiso 0.30(2) 1 calc R . P A 2
H15D H 1.1179 0.1915 0.5566 0.030 Uiso 0.30(2) 1 calc R . P A 2
C18 C 0.9102(3) 0.3162(3) 0.5548(3) 0.0250(8) Uani 1 1 d D . . . .
H18A H 0.9152 0.3790 0.5735 0.030 Uiso 0.70(2) 1 calc R . P A 1
H18B H 0.8344 0.2947 0.5641 0.030 Uiso 0.70(2) 1 calc R . P A 1
H18C H 0.9413 0.3828 0.5460 0.030 Uiso 0.30(2) 1 calc R . P A 2
H18D H 0.8370 0.3141 0.5877 0.030 Uiso 0.30(2) 1 calc R . P A 2
C16 C 0.9908(12) 0.2239(7) 0.4502(7) 0.041(3) Uani 0.70(2) 1 d D . P A 1
H16A H 0.9291 0.1810 0.4500 0.049 Uiso 0.70(2) 1 calc R . P A 1
H16B H 1.0431 0.2238 0.3939 0.049 Uiso 0.70(2) 1 calc R . P A 1
C17 C 0.9557(10) 0.3288(6) 0.4500(4) 0.039(3) Uani 0.70(2) 1 d D . P A 1
H17A H 1.0172 0.3755 0.4325 0.047 Uiso 0.70(2) 1 calc R . P A 1
H17B H 0.9008 0.3529 0.4040 0.047 Uiso 0.70(2) 1 calc R . P A 1
C16A C 1.0225(14) 0.257(2) 0.4454(10) 0.042(7) Uani 0.30(2) 1 d D . P A 2
H16C H 1.0300 0.2190 0.3962 0.050 Uiso 0.30(2) 1 calc R . P A 2
H16D H 1.0735 0.3138 0.4251 0.050 Uiso 0.30(2) 1 calc R . P A 2
C17A C 0.9081(17) 0.2936(18) 0.4576(11) 0.034(5) Uani 0.30(2) 1 d D . P A 2
H17C H 0.8939 0.3536 0.4051 0.041 Uiso 0.30(2) 1 calc R . P A 2
H17D H 0.8550 0.2414 0.4603 0.041 Uiso 0.30(2) 1 calc R . P A 2
Zn3 Zn 0.58151(3) 0.62211(3) 0.71540(3) 0.01459(10) Uani 1 1 d . . . . .
Zn4 Zn 0.39756(3) 0.80521(3) 0.69138(3) 0.01444(10) Uani 1 1 d . . . . .
F13 F 0.5525(2) 0.4456(2) 0.9010(3) 0.0509(9) Uani 1 1 d . . . . .
F14 F 0.4658(3) 0.3727(2) 0.8210(3) 0.0511(9) Uani 1 1 d . . . . .
F15 F 0.4103(3) 0.3638(2) 0.9674(2) 0.0540(10) Uani 1 1 d . . . . .
F16 F 0.19879(19) 0.77887(17) 0.85107(19) 0.0260(5) Uani 1 1 d . . . . .
F17 F 0.1324(2) 0.71996(19) 0.74533(18) 0.0284(5) Uani 1 1 d . . . . .
F18 F 0.09656(18) 0.64987(18) 0.89873(19) 0.0276(5) Uani 1 1 d . . . . .
F19 F 0.7390(2) 0.59344(17) 0.87003(19) 0.0267(5) Uani 1 1 d . . . . .
F20 F 0.8426(2) 0.7039(2) 0.77109(19) 0.0301(6) Uani 1 1 d . . . . .
F21 F 0.81848(19) 0.70110(19) 0.92324(19) 0.0284(5) Uani 1 1 d . . . . .
F22 F 0.37967(18) 0.92534(19) 0.84586(19) 0.0276(5) Uani 1 1 d . . . . .
F23 F 0.4934(2) 1.02902(19) 0.7532(2) 0.0369(7) Uani 1 1 d . . . . .
F24 F 0.5051(2) 0.9832(2) 0.9080(2) 0.0365(7) Uani 1 1 d . . . . .
O2 O 0.5089(2) 0.73589(18) 0.59354(18) 0.0159(5) Uani 1 1 d . . . . .
N5 N 0.4303(2) 0.5925(2) 0.7834(2) 0.0161(6) Uani 1 1 d . . . . .
N6 N 0.3551(2) 0.6644(2) 0.7687(2) 0.0158(6) Uani 1 1 d . . . . .
N7 N 0.6042(2) 0.7393(2) 0.7708(2) 0.0167(6) Uani 1 1 d . . . . .
N8 N 0.5273(2) 0.8095(2) 0.7667(2) 0.0154(6) Uani 1 1 d . . . . .
C19 C 0.3890(3) 0.5147(3) 0.8541(3) 0.0171(7) Uani 1 1 d . . . . .
C20 C 0.2859(3) 0.5342(3) 0.8870(3) 0.0180(7) Uani 1 1 d . . . . .
H20 H 0.2386 0.4926 0.9363 0.022 Uiso 1 1 calc R . . . .
C21 C 0.2687(3) 0.6289(3) 0.8305(3) 0.0148(7) Uani 1 1 d . . . . .
C22 C 0.4545(3) 0.4240(3) 0.8872(3) 0.0223(8) Uani 1 1 d . . . . .
C23 C 0.1737(3) 0.6938(3) 0.8316(3) 0.0171(7) Uani 1 1 d . . . . .
C24 C 0.6760(3) 0.7559(3) 0.8283(3) 0.0160(7) Uani 1 1 d . . . . .
C25 C 0.6482(3) 0.8375(3) 0.8631(3) 0.0175(7) Uani 1 1 d . . . . .
H25 H 0.6847 0.8655 0.9048 0.021 Uiso 1 1 calc R . . . .
C26 C 0.5538(3) 0.8677(3) 0.8216(3) 0.0156(7) Uani 1 1 d . . . . .
C27 C 0.7693(3) 0.6892(3) 0.8480(3) 0.0197(7) Uani 1 1 d . . . . .
C28 C 0.4840(3) 0.9513(3) 0.8324(3) 0.0205(8) Uani 1 1 d . . . . .
C29 C 0.6860(3) 0.5428(3) 0.6585(3) 0.0269(9) Uani 1 1 d . . . . .
H29A H 0.7354 0.5891 0.6097 0.032 Uiso 1 1 calc R . . . .
H29B H 0.7287 0.5053 0.7109 0.032 Uiso 1 1 calc R . . . .
C30 C 0.6431(5) 0.4705(4) 0.6099(5) 0.0477(14) Uani 1 1 d . . . . .
H30A H 0.5997 0.5060 0.5581 0.072 Uiso 1 1 calc GR . . . .
H30B H 0.5990 0.4203 0.6583 0.072 Uiso 1 1 calc GR . . . .
H30C H 0.7028 0.4382 0.5816 0.072 Uiso 1 1 calc GR . . . .
C31 C 0.3276(3) 0.9143(3) 0.6013(3) 0.0218(8) Uani 1 1 d . . . . .
H31A H 0.3829 0.9652 0.5699 0.026 Uiso 1 1 calc R . . . .
H31B H 0.3031 0.8880 0.5492 0.026 Uiso 1 1 calc R . . . .
C32 C 0.2335(4) 0.9665(3) 0.6404(3) 0.0287(9) Uani 1 1 d . . . . .
H32A H 0.2115 1.0221 0.5880 0.043 Uiso 1 1 calc GR . . . .
H32B H 0.2546 0.9914 0.6939 0.043 Uiso 1 1 calc GR . . . .
H32C H 0.1738 0.9196 0.6646 0.043 Uiso 1 1 calc GR . . . .
C33 C 0.4515(3) 0.6961(3) 0.5270(3) 0.0210(8) Uani 1 1 d D . . . .
H33A H 0.3732 0.7006 0.5406 0.025 Uiso 0.48(2) 1 calc R . P B 1
H33B H 0.4708 0.6262 0.5318 0.025 Uiso 0.48(2) 1 calc R . P B 1
H33C H 0.3762 0.7181 0.5284 0.025 Uiso 0.52(2) 1 calc R . P B 2
H33D H 0.4521 0.6227 0.5476 0.025 Uiso 0.52(2) 1 calc R . P B 2
C36 C 0.5911(3) 0.8064(3) 0.5360(3) 0.0232(8) Uani 1 1 d D . . . .
H36A H 0.6593 0.7944 0.5666 0.028 Uiso 0.48(2) 1 calc R . P B 1
H36B H 0.5686 0.8753 0.5325 0.028 Uiso 0.48(2) 1 calc R . P B 1
H36C H 0.6628 0.7760 0.5381 0.028 Uiso 0.52(2) 1 calc R . P B 2
H36D H 0.5927 0.8668 0.5593 0.028 Uiso 0.52(2) 1 calc R . P B 2
C34 C 0.4899(9) 0.7632(11) 0.4278(7) 0.026(3) Uani 0.48(2) 1 d D . P B 1
H34A H 0.4452 0.8233 0.4118 0.031 Uiso 0.48(2) 1 calc R . P B 1
H34B H 0.4869 0.7282 0.3765 0.031 Uiso 0.48(2) 1 calc R . P B 1
C35 C 0.6051(8) 0.7910(9) 0.4354(5) 0.024(3) Uani 0.48(2) 1 d D . P B 1
H35A H 0.6553 0.7366 0.4316 0.029 Uiso 0.48(2) 1 calc R . P B 1
H35B H 0.6288 0.8523 0.3850 0.029 Uiso 0.48(2) 1 calc R . P B 1
C34A C 0.5062(16) 0.7334(10) 0.4250(7) 0.041(5) Uani 0.52(2) 1 d D . P B 2
H34C H 0.4547 0.7460 0.3748 0.050 Uiso 0.52(2) 1 calc R . P B 2
H34D H 0.5620 0.6872 0.4105 0.050 Uiso 0.52(2) 1 calc R . P B 2
C35A C 0.5541(11) 0.8294(8) 0.4344(5) 0.037(4) Uani 0.52(2) 1 d D . P B 2
H35C H 0.6151 0.8516 0.3844 0.044 Uiso 0.52(2) 1 calc R . P B 2
H35D H 0.4998 0.8824 0.4258 0.044 Uiso 0.52(2) 1 calc R . P B 2


_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
Zn1 O1 2.278(3) . ?
Zn1 N1 2.041(3) . ?
Zn1 N3 2.048(3) . ?
Zn1 C11 1.963(4) . ?
Zn2 O1 2.277(3) . ?
Zn2 N2 2.042(3) . ?
Zn2 N4 2.049(3) . ?
Zn2 C13 1.962(4) . ?
F1 C4 1.333(5) . ?
F2 C4 1.337(5) . ?
F3 C4 1.346(4) . ?
F4 C5 1.335(5) . ?
F5 C5 1.329(5) . ?
F6 C5 1.335(5) . ?
F7 C9 1.348(4) . ?
F8 C9 1.333(5) . ?
F9 C9 1.333(5) . ?
F10 C10 1.334(5) . ?
F11 C10 1.322(5) . ?
F12 C10 1.343(5) . ?
O1 C15 1.472(5) . ?
O1 C18 1.479(4) . ?
N1 N2 1.358(4) . ?
N1 C1 1.346(5) . ?
N2 C3 1.343(5) . ?
N3 N4 1.356(4) . ?
N3 C6 1.344(5) . ?
N4 C8 1.339(5) . ?
C1 C2 1.387(5) . ?
C1 C4 1.489(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
C3 C5 1.488(5) . ?
C6 C7 1.381(5) . ?
C6 C9 1.494(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(5) . ?
C8 C10 1.495(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.528(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.522(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.512(6) . ?
C15 C16A 1.513(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C17 1.516(6) . ?
C18 C17A 1.507(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.526(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.527(9) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
Zn3 O2 2.270(3) . ?
Zn3 N5 2.047(3) . ?
Zn3 N7 2.040(3) . ?
Zn3 C29 1.962(4) . ?
Zn4 O2 2.273(3) . ?
Zn4 N6 2.036(3) . ?
Zn4 N8 2.047(3) . ?
Zn4 C31 1.966(4) . ?
F13 C22 1.319(5) . ?
F14 C22 1.330(5) . ?
F15 C22 1.308(5) . ?
F16 C23 1.343(4) . ?
F17 C23 1.339(4) . ?
F18 C23 1.329(4) . ?
F19 C27 1.345(4) . ?
F20 C27 1.339(5) . ?
F21 C27 1.338(5) . ?
F22 C28 1.350(4) . ?
F23 C28 1.340(5) . ?
F24 C28 1.326(5) . ?
O2 C33 1.472(4) . ?
O2 C36 1.470(4) . ?
N5 N6 1.357(4) . ?
N5 C19 1.343(5) . ?
N6 C21 1.346(5) . ?
N7 N8 1.361(4) . ?
N7 C24 1.340(5) . ?
N8 C26 1.339(5) . ?
C19 C20 1.384(5) . ?
C19 C22 1.492(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(5) . ?
C21 C23 1.489(5) . ?
C24 C25 1.391(5) . ?
C24 C27 1.487(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(5) . ?
C26 C28 1.483(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.506(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.520(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34 1.514(6) . ?
C33 C34A 1.511(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C35 1.503(6) . ?
C36 C35A 1.515(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.527(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.527(8) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?

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
N1 Zn1 O1 87.70(11) . . ?
N1 Zn1 N3 94.58(13) . . ?
N3 Zn1 O1 86.17(11) . . ?
C11 Zn1 O1 107.77(15) . . ?
C11 Zn1 N1 133.89(16) . . ?
C11 Zn1 N3 128.71(16) . . ?
N2 Zn2 O1 87.52(11) . . ?
N2 Zn2 N4 94.12(12) . . ?
N4 Zn2 O1 86.23(11) . . ?
C13 Zn2 O1 103.64(14) . . ?
C13 Zn2 N2 134.93(17) . . ?
C13 Zn2 N4 129.61(17) . . ?
Zn2 O1 Zn1 95.78(10) . . ?
C15 O1 Zn1 112.9(2) . . ?
C15 O1 Zn2 114.4(2) . . ?
C15 O1 C18 108.3(3) . . ?
C18 O1 Zn1 112.5(2) . . ?
C18 O1 Zn2 112.7(2) . . ?
N2 N1 Zn1 119.3(2) . . ?
C1 N1 Zn1 132.7(3) . . ?
C1 N1 N2 107.2(3) . . ?
N1 N2 Zn2 120.1(2) . . ?
C3 N2 Zn2 131.4(3) . . ?
C3 N2 N1 107.6(3) . . ?
N4 N3 Zn1 119.6(2) . . ?
C6 N3 Zn1 133.0(3) . . ?
C6 N3 N4 107.2(3) . . ?
N3 N4 Zn2 119.6(2) . . ?
C8 N4 Zn2 132.3(3) . . ?
C8 N4 N3 107.8(3) . . ?
N1 C1 C2 111.3(3) . . ?
N1 C1 C4 120.1(3) . . ?
C2 C1 C4 128.5(3) . . ?
C1 C2 H2 128.7 . . ?
C3 C2 C1 102.6(3) . . ?
C3 C2 H2 128.7 . . ?
N2 C3 C2 111.2(3) . . ?
N2 C3 C5 120.0(3) . . ?
C2 C3 C5 128.7(3) . . ?
F1 C4 F2 107.2(3) . . ?
F1 C4 F3 107.4(3) . . ?
F1 C4 C1 111.3(3) . . ?
F2 C4 F3 106.1(3) . . ?
F2 C4 C1 112.8(3) . . ?
F3 C4 C1 111.6(3) . . ?
F4 C5 C3 111.0(3) . . ?
F5 C5 F4 107.2(3) . . ?
F5 C5 F6 106.8(3) . . ?
F5 C5 C3 112.9(3) . . ?
F6 C5 F4 107.5(3) . . ?
F6 C5 C3 111.2(3) . . ?
N3 C6 C7 111.4(3) . . ?
N3 C6 C9 119.6(3) . . ?
C7 C6 C9 129.1(4) . . ?
C6 C7 H7 128.7 . . ?
C6 C7 C8 102.7(3) . . ?
C8 C7 H7 128.7 . . ?
N4 C8 C7 110.9(3) . . ?
N4 C8 C10 119.8(3) . . ?
C7 C8 C10 129.3(3) . . ?
F7 C9 C6 110.9(3) . . ?
F8 C9 F7 106.6(3) . . ?
F8 C9 F9 107.8(3) . . ?
F8 C9 C6 112.7(3) . . ?
F9 C9 F7 107.5(3) . . ?
F9 C9 C6 111.1(3) . . ?
F10 C10 F12 106.2(3) . . ?
F10 C10 C8 111.2(3) . . ?
F11 C10 F10 108.2(3) . . ?
F11 C10 F12 107.4(3) . . ?
F11 C10 C8 111.9(3) . . ?
F12 C10 C8 111.5(3) . . ?
Zn1 C11 H11A 107.8 . . ?
Zn1 C11 H11B 107.8 . . ?
H11A C11 H11B 107.2 . . ?
C12 C11 Zn1 117.8(3) . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Zn2 C13 H13A 107.5 . . ?
Zn2 C13 H13B 107.5 . . ?
H13A C13 H13B 107.0 . . ?
C14 C13 Zn2 119.1(3) . . ?
C14 C13 H13A 107.5 . . ?
C14 C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 H15A 110.6 . . ?
O1 C15 H15B 110.6 . . ?
O1 C15 H15C 111.0 . . ?
O1 C15 H15D 111.0 . . ?
O1 C15 C16 105.8(5) . . ?
O1 C15 C16A 103.9(11) . . ?
H15A C15 H15B 108.7 . . ?
H15C C15 H15D 109.0 . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
C16A C15 H15C 111.0 . . ?
C16A C15 H15D 111.0 . . ?
O1 C18 H18A 110.9 . . ?
O1 C18 H18B 110.9 . . ?
O1 C18 H18C 110.5 . . ?
O1 C18 H18D 110.5 . . ?
O1 C18 C17 104.4(4) . . ?
O1 C18 C17A 106.0(7) . . ?
H18A C18 H18B 108.9 . . ?
H18C C18 H18D 108.7 . . ?
C17 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
C17A C18 H18C 110.5 . . ?
C17A C18 H18D 110.5 . . ?
C15 C16 H16A 111.6 . . ?
C15 C16 H16B 111.6 . . ?
C15 C16 C17 100.7(6) . . ?
H16A C16 H16B 109.4 . . ?
C17 C16 H16A 111.6 . . ?
C17 C16 H16B 111.6 . . ?
C18 C17 C16 102.6(7) . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.2 . . ?
C15 C16A H16C 110.9 . . ?
C15 C16A H16D 110.9 . . ?
C15 C16A C17A 104.1(10) . . ?
H16C C16A H16D 109.0 . . ?
C17A C16A H16C 110.9 . . ?
C17A C16A H16D 110.9 . . ?
C18 C17A C16A 99.3(14) . . ?
C18 C17A H17C 111.9 . . ?
C18 C17A H17D 111.9 . . ?
C16A C17A H17C 111.9 . . ?
C16A C17A H17D 111.9 . . ?
H17C C17A H17D 109.6 . . ?
N5 Zn3 O2 87.82(11) . . ?
N7 Zn3 O2 84.90(11) . . ?
N7 Zn3 N5 93.95(13) . . ?
C29 Zn3 O2 109.26(15) . . ?
C29 Zn3 N5 132.82(16) . . ?
C29 Zn3 N7 130.09(16) . . ?
N6 Zn4 O2 86.86(11) . . ?
N6 Zn4 N8 94.11(12) . . ?
N8 Zn4 O2 86.13(11) . . ?
C31 Zn4 O2 104.96(13) . . ?
C31 Zn4 N6 135.07(15) . . ?
C31 Zn4 N8 129.25(15) . . ?
Zn3 O2 Zn4 96.55(10) . . ?
C33 O2 Zn3 116.1(2) . . ?
C33 O2 Zn4 112.6(2) . . ?
C36 O2 Zn3 110.3(2) . . ?
C36 O2 Zn4 111.8(2) . . ?
C36 O2 C33 109.0(3) . . ?
N6 N5 Zn3 119.9(2) . . ?
C19 N5 Zn3 131.9(3) . . ?
C19 N5 N6 107.6(3) . . ?
N5 N6 Zn4 119.6(2) . . ?
C21 N6 Zn4 131.2(3) . . ?
C21 N6 N5 107.2(3) . . ?
N8 N7 Zn3 119.8(2) . . ?
C24 N7 Zn3 131.8(3) . . ?
C24 N7 N8 107.4(3) . . ?
N7 N8 Zn4 119.6(2) . . ?
C26 N8 Zn4 132.9(3) . . ?
C26 N8 N7 107.4(3) . . ?
N5 C19 C20 110.9(3) . . ?
N5 C19 C22 119.9(3) . . ?
C20 C19 C22 129.2(3) . . ?
C19 C20 H20 128.5 . . ?
C21 C20 C19 103.0(3) . . ?
C21 C20 H20 128.5 . . ?
N6 C21 C20 111.2(3) . . ?
N6 C21 C23 118.8(3) . . ?
C20 C21 C23 129.9(3) . . ?
F13 C22 F14 105.5(4) . . ?
F13 C22 C19 112.1(3) . . ?
F14 C22 C19 111.7(3) . . ?
F15 C22 F13 109.1(4) . . ?
F15 C22 F14 106.5(4) . . ?
F15 C22 C19 111.6(3) . . ?
F16 C23 C21 111.5(3) . . ?
F17 C23 F16 106.1(3) . . ?
F17 C23 C21 112.3(3) . . ?
F18 C23 F16 107.3(3) . . ?
F18 C23 F17 107.6(3) . . ?
F18 C23 C21 111.8(3) . . ?
N7 C24 C25 111.2(3) . . ?
N7 C24 C27 119.8(3) . . ?
C25 C24 C27 129.0(3) . . ?
C24 C25 H25 128.8 . . ?
C26 C25 C24 102.4(3) . . ?
C26 C25 H25 128.8 . . ?
N8 C26 C25 111.5(3) . . ?
N8 C26 C28 120.1(3) . . ?
C25 C26 C28 128.3(3) . . ?
F19 C27 C24 110.9(3) . . ?
F20 C27 F19 106.7(3) . . ?
F20 C27 C24 112.5(3) . . ?
F21 C27 F19 107.2(3) . . ?
F21 C27 F20 107.3(3) . . ?
F21 C27 C24 111.9(3) . . ?
F22 C28 C26 111.8(3) . . ?
F23 C28 F22 105.5(3) . . ?
F23 C28 C26 112.7(3) . . ?
F24 C28 F22 107.1(3) . . ?
F24 C28 F23 107.5(3) . . ?
F24 C28 C26 111.8(3) . . ?
Zn3 C29 H29A 108.0 . . ?
Zn3 C29 H29B 108.0 . . ?
H29A C29 H29B 107.2 . . ?
C30 C29 Zn3 117.2(3) . . ?
C30 C29 H29A 108.0 . . ?
C30 C29 H29B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Zn4 C31 H31A 107.5 . . ?
Zn4 C31 H31B 107.5 . . ?
H31A C31 H31B 107.0 . . ?
C32 C31 Zn4 119.4(3) . . ?
C32 C31 H31A 107.5 . . ?
C32 C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 H33A 111.3 . . ?
O2 C33 H33B 111.3 . . ?
O2 C33 H33C 110.0 . . ?
O2 C33 H33D 110.0 . . ?
O2 C33 C34 102.5(6) . . ?
O2 C33 C34A 108.5(6) . . ?
H33A C33 H33B 109.2 . . ?
H33C C33 H33D 108.4 . . ?
C34 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
C34A C33 H33C 110.0 . . ?
C34A C33 H33D 110.0 . . ?
O2 C36 H36A 110.2 . . ?
O2 C36 H36B 110.2 . . ?
O2 C36 H36C 111.4 . . ?
O2 C36 H36D 111.4 . . ?
O2 C36 C35 107.4(4) . . ?
O2 C36 C35A 102.0(5) . . ?
H36A C36 H36B 108.5 . . ?
H36C C36 H36D 109.2 . . ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
C35A C36 H36C 111.4 . . ?
C35A C36 H36D 111.4 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
C33 C34 C35 105.8(7) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C36 C35 C34 98.6(8) . . ?
C36 C35 H35A 112.1 . . ?
C36 C35 H35B 112.1 . . ?
C34 C35 H35A 112.1 . . ?
C34 C35 H35B 112.1 . . ?
H35A C35 H35B 109.7 . . ?
C33 C34A H34C 112.0 . . ?
C33 C34A H34D 112.0 . . ?
C33 C34A C35A 98.9(6) . . ?
H34C C34A H34D 109.7 . . ?
C35A C34A H34C 112.0 . . ?
C35A C34A H34D 112.0 . . ?
C36 C35A C34A 106.5(9) . . ?
C36 C35A H35C 110.4 . . ?
C36 C35A H35D 110.4 . . ?
C34A C35A H35C 110.4 . . ?
C34A C35A H35D 110.4 . . ?
H35C C35A H35D 108.6 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rad524_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1566400'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[{(3-(CF3),5-(t-Bu)Pz)ZnEt}2(μ-THF)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H38 F6 N4 O Zn2'
_chemical_formula_sum            'C24 H38 F6 N4 O Zn2'
_chemical_formula_weight         643.32
_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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1083(3)
_cell_length_b                   18.2839(6)
_cell_length_c                   15.3399(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.3140(10)
_cell_angle_gamma                90
_cell_volume                     2832.80(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0496 before and 0.0418 after correction. The Ratio of minimum to maximum transmission is 0.9158. 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    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rods
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27345
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5261
_reflns_number_total             5566
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+2.5127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C)
;
_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
Zn1 Zn 0.82769(2) 0.22219(2) 0.49772(2) 0.01097(5) Uani 1 1 d . . . . .
Zn2 Zn 0.50356(2) 0.19283(2) 0.48093(2) 0.01178(5) Uani 1 1 d . . . . .
F1 F 0.39705(11) 0.16102(6) 0.26762(9) 0.0341(3) Uani 1 1 d . . . . .
F2 F 0.38743(12) 0.06196(8) 0.34031(8) 0.0413(3) Uani 1 1 d . . . . .
F3 F 0.45798(11) 0.05996(7) 0.21129(8) 0.0362(3) Uani 1 1 d . . . . .
F4 F 0.94033(10) 0.36306(6) 0.40582(8) 0.0290(2) Uani 1 1 d . . . . .
F5 F 0.91193(11) 0.41958(6) 0.52592(7) 0.0292(2) Uani 1 1 d . . . . .
F6 F 0.85888(11) 0.47190(6) 0.40442(8) 0.0288(2) Uani 1 1 d . . . . .
O O 0.66869(11) 0.18404(6) 0.58491(7) 0.0137(2) Uani 1 1 d . . . . .
N1 N 0.75989(13) 0.15113(7) 0.40422(8) 0.0119(3) Uani 1 1 d . . . . .
N2 N 0.62509(13) 0.14742(7) 0.39266(8) 0.0122(3) Uani 1 1 d . . . . .
N3 N 0.69948(13) 0.30735(7) 0.46710(8) 0.0113(3) Uani 1 1 d . . . . .
N4 N 0.56506(13) 0.29715(7) 0.46267(8) 0.0113(3) Uani 1 1 d . . . . .
C1 C 0.81598(15) 0.11621(8) 0.33715(10) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.71594(16) 0.09022(8) 0.28033(10) 0.0142(3) Uani 1 1 d . . . . .
H2 H 0.7253 0.0642 0.2274 0.017 Uiso 1 1 calc R . . . .
C3 C 0.59966(16) 0.11085(8) 0.31829(10) 0.0134(3) Uani 1 1 d . . . . .
C4 C 0.96398(16) 0.10744(9) 0.33082(10) 0.0145(3) Uani 1 1 d . . . . .
C5 C 1.02025(17) 0.06830(10) 0.41248(11) 0.0200(3) Uani 1 1 d . . . . .
H5A H 1.0054 0.0984 0.4640 0.030 Uiso 1 1 calc GR . . . .
H5B H 1.1155 0.0604 0.4071 0.030 Uiso 1 1 calc GR . . . .
H5C H 0.9759 0.0210 0.4185 0.030 Uiso 1 1 calc GR . . . .
C6 C 1.03018(17) 0.18227(10) 0.32128(12) 0.0220(4) Uani 1 1 d . . . . .
H6A H 0.9912 0.2075 0.2700 0.033 Uiso 1 1 calc GR . . . .
H6B H 1.1253 0.1756 0.3141 0.033 Uiso 1 1 calc GR . . . .
H6C H 1.0164 0.2116 0.3736 0.033 Uiso 1 1 calc GR . . . .
C7 C 0.99357(19) 0.06070(11) 0.25084(12) 0.0263(4) Uani 1 1 d . . . . .
H7A H 0.9515 0.0127 0.2561 0.040 Uiso 1 1 calc GR . . . .
H7B H 1.0895 0.0544 0.2474 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.9586 0.0851 0.1979 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.46175(16) 0.09880(9) 0.28473(11) 0.0176(3) Uani 1 1 d . . . . .
C9 C 0.72066(15) 0.37783(8) 0.44766(9) 0.0121(3) Uani 1 1 d . . . . .
C10 C 0.60264(16) 0.41411(8) 0.43023(10) 0.0128(3) Uani 1 1 d . . . . .
H10 H 0.5904 0.4641 0.4148 0.015 Uiso 1 1 calc R . . . .
C11 C 0.50558(15) 0.36109(8) 0.44029(9) 0.0117(3) Uani 1 1 d . . . . .
C12 C 0.85729(16) 0.40773(9) 0.44617(11) 0.0162(3) Uani 1 1 d . . . . .
C13 C 0.35637(16) 0.36887(9) 0.42946(10) 0.0148(3) Uani 1 1 d . . . . .
C14 C 0.32263(17) 0.44392(9) 0.39009(12) 0.0200(3) Uani 1 1 d . . . . .
H14A H 0.3596 0.4824 0.4283 0.030 Uiso 1 1 calc GR . . . .
H14B H 0.2263 0.4495 0.3843 0.030 Uiso 1 1 calc GR . . . .
H14C H 0.3604 0.4479 0.3324 0.030 Uiso 1 1 calc GR . . . .
C15 C 0.29480(17) 0.36231(10) 0.51901(12) 0.0212(4) Uani 1 1 d . . . . .
H15A H 0.3136 0.3137 0.5434 0.032 Uiso 1 1 calc GR . . . .
H15B H 0.1988 0.3693 0.5124 0.032 Uiso 1 1 calc GR . . . .
H15C H 0.3327 0.3998 0.5583 0.032 Uiso 1 1 calc GR . . . .
C16 C 0.29862(18) 0.31021(9) 0.36746(12) 0.0219(4) Uani 1 1 d . . . . .
H16A H 0.3420 0.3130 0.3116 0.033 Uiso 1 1 calc GR . . . .
H16B H 0.2033 0.3184 0.3579 0.033 Uiso 1 1 calc GR . . . .
H16C H 0.3136 0.2617 0.3933 0.033 Uiso 1 1 calc GR . . . .
C17 C 0.99206(17) 0.23551(10) 0.57009(11) 0.0198(3) Uani 1 1 d . . . . .
H17A H 1.0657 0.2412 0.5300 0.024 Uiso 1 1 calc R . . . .
H17B H 0.9842 0.2824 0.6018 0.024 Uiso 1 1 calc R . . . .
C18 C 1.03320(17) 0.17692(10) 0.63713(11) 0.0208(4) Uani 1 1 d . . . . .
H18A H 1.0459 0.1302 0.6073 0.031 Uiso 1 1 calc GR . . . .
H18B H 0.9639 0.1716 0.6795 0.031 Uiso 1 1 calc GR . . . .
H18C H 1.1162 0.1915 0.6675 0.031 Uiso 1 1 calc GR . . . .
C19 C 0.34335(18) 0.15074(10) 0.53007(14) 0.0253(4) Uani 1 1 d . . . . .
H19A H 0.3210 0.1806 0.5812 0.030 Uiso 1 1 calc R . . . .
H19B H 0.2697 0.1564 0.4860 0.030 Uiso 1 1 calc R . . . .
C20 C 0.34699(18) 0.07077(10) 0.55863(14) 0.0279(4) Uani 1 1 d . . . . .
H20A H 0.3778 0.0404 0.5109 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.2579 0.0552 0.5736 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.4075 0.0654 0.6097 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.6444(2) 0.23334(10) 0.65827(11) 0.0242(4) Uani 1 1 d . . . . .
H21A H 0.5501 0.2480 0.6576 0.029 Uiso 1 1 calc R . . . .
H21B H 0.6995 0.2779 0.6545 0.029 Uiso 1 1 calc R . . . .
C22 C 0.6801(3) 0.19205(11) 0.73891(12) 0.0342(5) Uani 1 1 d . . . . .
H22A H 0.6214 0.2056 0.7865 0.041 Uiso 1 1 calc R . . . .
H22B H 0.7730 0.2018 0.7583 0.041 Uiso 1 1 calc R . . . .
C23 C 0.6619(3) 0.11319(11) 0.71422(12) 0.0332(5) Uani 1 1 d . . . . .
H23A H 0.5697 0.0973 0.7229 0.040 Uiso 1 1 calc R . . . .
H23B H 0.7229 0.0816 0.7496 0.040 Uiso 1 1 calc R . . . .
C24 C 0.69355(17) 0.10977(9) 0.61865(10) 0.0165(3) Uani 1 1 d . . . . .
H24A H 0.7871 0.0957 0.6118 0.020 Uiso 1 1 calc R . . . .
H24B H 0.6359 0.0738 0.5874 0.020 Uiso 1 1 calc R . . . .


_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
Zn1 O 2.2433(11) . ?
Zn1 N1 2.0336(13) . ?
Zn1 N3 2.0677(13) . ?
Zn1 C17 1.9757(16) . ?
Zn2 O 2.2675(11) . ?
Zn2 N2 2.0412(13) . ?
Zn2 N4 2.0291(13) . ?
Zn2 C19 1.9701(17) . ?
F1 C8 1.333(2) . ?
F2 C8 1.340(2) . ?
F3 C8 1.3310(19) . ?
F4 C12 1.340(2) . ?
F5 C12 1.3394(19) . ?
F6 C12 1.3371(19) . ?
O C21 1.4702(19) . ?
O C24 1.4712(18) . ?
N1 N2 1.3686(18) . ?
N1 C1 1.355(2) . ?
N2 C3 1.338(2) . ?
N3 N4 1.3705(18) . ?
N3 C9 1.342(2) . ?
N4 C11 1.353(2) . ?
C1 C2 1.392(2) . ?
C1 C4 1.512(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C3 C8 1.483(2) . ?
C4 C5 1.532(2) . ?
C4 C6 1.533(2) . ?
C4 C7 1.534(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.382(2) . ?
C9 C12 1.486(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(2) . ?
C11 C13 1.517(2) . ?
C13 C14 1.532(2) . ?
C13 C15 1.535(2) . ?
C13 C16 1.533(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.531(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.526(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.481(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.500(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
N1 Zn1 O 89.58(5) . . ?
N1 Zn1 N3 97.51(5) . . ?
N3 Zn1 O 84.96(5) . . ?
C17 Zn1 O 108.05(6) . . ?
C17 Zn1 N1 136.62(6) . . ?
C17 Zn1 N3 122.68(6) . . ?
N2 Zn2 O 89.55(5) . . ?
N4 Zn2 O 86.72(5) . . ?
N4 Zn2 N2 95.44(5) . . ?
C19 Zn2 O 107.24(7) . . ?
C19 Zn2 N2 128.39(7) . . ?
C19 Zn2 N4 132.93(6) . . ?
Zn1 O Zn2 94.78(4) . . ?
C21 O Zn1 114.29(10) . . ?
C21 O Zn2 110.74(10) . . ?
C21 O C24 109.15(11) . . ?
C24 O Zn1 112.36(9) . . ?
C24 O Zn2 115.05(9) . . ?
N2 N1 Zn1 115.37(9) . . ?
C1 N1 Zn1 134.22(11) . . ?
C1 N1 N2 108.86(12) . . ?
N1 N2 Zn2 121.10(9) . . ?
C3 N2 Zn2 131.96(11) . . ?
C3 N2 N1 106.93(12) . . ?
N4 N3 Zn1 121.32(9) . . ?
C9 N3 Zn1 132.03(11) . . ?
C9 N3 N4 106.64(12) . . ?
N3 N4 Zn2 115.46(9) . . ?
C11 N4 Zn2 135.40(11) . . ?
C11 N4 N3 108.94(12) . . ?
N1 C1 C2 108.71(14) . . ?
N1 C1 C4 122.99(13) . . ?
C2 C1 C4 128.29(14) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 C1 104.56(13) . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 110.94(14) . . ?
N2 C3 C8 121.04(14) . . ?
C2 C3 C8 127.99(14) . . ?
C1 C4 C5 109.43(13) . . ?
C1 C4 C6 110.40(13) . . ?
C1 C4 C7 109.62(13) . . ?
C5 C4 C6 110.24(14) . . ?
C5 C4 C7 108.40(14) . . ?
C6 C4 C7 108.72(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F1 C8 F2 105.72(14) . . ?
F1 C8 C3 112.87(13) . . ?
F2 C8 C3 113.39(14) . . ?
F3 C8 F1 106.96(14) . . ?
F3 C8 F2 105.81(14) . . ?
F3 C8 C3 111.56(14) . . ?
N3 C9 C10 111.09(14) . . ?
N3 C9 C12 120.88(14) . . ?
C10 C9 C12 128.02(14) . . ?
C9 C10 H10 127.7 . . ?
C9 C10 C11 104.54(13) . . ?
C11 C10 H10 127.7 . . ?
N4 C11 C10 108.79(13) . . ?
N4 C11 C13 122.58(14) . . ?
C10 C11 C13 128.63(14) . . ?
F4 C12 C9 112.49(13) . . ?
F5 C12 F4 106.11(13) . . ?
F5 C12 C9 113.24(13) . . ?
F6 C12 F4 107.08(13) . . ?
F6 C12 F5 106.45(13) . . ?
F6 C12 C9 111.05(13) . . ?
C11 C13 C14 109.36(13) . . ?
C11 C13 C15 109.38(13) . . ?
C11 C13 C16 110.74(13) . . ?
C14 C13 C15 109.32(14) . . ?
C14 C13 C16 107.99(13) . . ?
C16 C13 C15 110.03(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Zn1 C17 H17A 107.5 . . ?
Zn1 C17 H17B 107.5 . . ?
H17A C17 H17B 107.0 . . ?
C18 C17 Zn1 119.39(12) . . ?
C18 C17 H17A 107.5 . . ?
C18 C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Zn2 C19 H19A 107.7 . . ?
Zn2 C19 H19B 107.7 . . ?
H19A C19 H19B 107.1 . . ?
C20 C19 Zn2 118.25(12) . . ?
C20 C19 H19A 107.7 . . ?
C20 C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O C21 H21A 110.4 . . ?
O C21 H21B 110.4 . . ?
O C21 C22 106.50(14) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C21 C22 H22A 110.8 . . ?
C21 C22 H22B 110.8 . . ?
C21 C22 C23 104.82(16) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
C22 C23 C24 104.80(15) . . ?
H23A C23 H23B 108.9 . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
O C24 C23 105.23(13) . . ?
O C24 H24A 110.7 . . ?
O C24 H24B 110.7 . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rad461_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1566401'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_rad461_0m_a         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.75 Report
RESPONSE: Maximum residual density is 1.1 eA3, and the molecule refined well to an excellent R value. It is possible that some trace of solvent (not identifiable) causing this issue but considering all the factors and the quality of data, we believe that this should not be a concern.
;
_audit_creation_date             2017-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[{(3,5-(i-Pr)2Pz)ZnEt}2(μ-THF)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H48 N4 O Zn2'
_chemical_formula_sum            'C26 H48 N4 O Zn2'
_chemical_formula_weight         563.42
_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'
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'
Zn Zn 0.2839 1.4301 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.0839(7)
_cell_length_b                   8.0440(3)
_cell_length_c                   19.8329(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.2070(10)
_cell_angle_gamma                90
_cell_volume                     2892.14(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0545 before and 0.0445 after correction. The Ratio of minimum to maximum transmission is 0.9185. 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    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parappepipeds
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.994
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         3.099
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2581
_reflns_number_total             2827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+5.3558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Zn Zn 0.49955(2) 0.67607(2) 0.16513(2) 0.01006(9) Uani 1 1 d . . . . .
O O 0.5000 0.8820(2) 0.2500 0.0132(4) Uani 1 2 d S T P . .
N1 N 0.58556(8) 0.57952(18) 0.24116(8) 0.0107(3) Uani 1 1 d . . . . .
N2 N 0.58808(8) 0.58923(18) 0.31114(8) 0.0107(3) Uani 1 1 d . . . . .
C1 C 0.65054(10) 0.5192(2) 0.23889(9) 0.0109(3) Uani 1 1 d . . . . .
C2 C 0.69596(10) 0.4893(2) 0.30775(10) 0.0128(4) Uani 1 1 d . . . . .
H2 H 0.7447 0.4462 0.3220 0.015 Uiso 1 1 calc R . . . .
C3 C 0.65458(10) 0.5361(2) 0.35129(10) 0.0115(4) Uani 1 1 d . . . . .
C4 C 0.66357(10) 0.4899(2) 0.16883(10) 0.0150(4) Uani 1 1 d . . . . .
H4 H 0.6425 0.5863 0.1371 0.018 Uiso 1 1 calc R . . . .
C5 C 0.62398(12) 0.3320(3) 0.13330(12) 0.0241(5) Uani 1 1 d . . . . .
H5A H 0.6456 0.2350 0.1623 0.036 Uiso 1 1 calc GR . . . .
H5B H 0.6295 0.3204 0.0860 0.036 Uiso 1 1 calc GR . . . .
H5C H 0.5715 0.3395 0.1289 0.036 Uiso 1 1 calc GR . . . .
C6 C 0.74571(11) 0.4800(3) 0.17758(11) 0.0219(4) Uani 1 1 d . . . . .
H6A H 0.7700 0.5828 0.1994 0.033 Uiso 1 1 calc GR . . . .
H6B H 0.7525 0.4657 0.1309 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.7674 0.3852 0.2080 0.033 Uiso 1 1 calc GR . . . .
C7 C 0.67448(10) 0.5326(2) 0.43118(10) 0.0152(4) Uani 1 1 d . . . . .
H7 H 0.6552 0.6368 0.4464 0.018 Uiso 1 1 calc R . . . .
C8 C 0.75804(11) 0.5309(3) 0.46566(11) 0.0287(5) Uani 1 1 d . . . . .
H8A H 0.7783 0.4282 0.4528 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.7698 0.5367 0.5174 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.7797 0.6268 0.4490 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.63841(14) 0.3860(3) 0.45618(12) 0.0302(5) Uani 1 1 d . . . . .
H9A H 0.5848 0.3924 0.4346 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.6508 0.3895 0.5080 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.6565 0.2818 0.4420 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.50232(11) 0.7643(3) 0.07325(10) 0.0194(4) Uani 1 1 d . . . . .
H10A H 0.5099 0.6701 0.0442 0.023 Uiso 1 1 calc R . . . .
H10B H 0.4535 0.8132 0.0482 0.023 Uiso 1 1 calc R . . . .
C11 C 0.56159(12) 0.8959(3) 0.07663(12) 0.0243(5) Uani 1 1 d . . . . .
H11A H 0.5621 0.9215 0.0285 0.036 Uiso 1 1 calc GR . . . .
H11B H 0.6100 0.8531 0.1047 0.036 Uiso 1 1 calc GR . . . .
H11C H 0.5506 0.9971 0.0989 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.56564(10) 0.9882(2) 0.27338(11) 0.0179(4) Uani 1 1 d . . . . .
H12A H 0.5928 0.9867 0.2383 0.022 Uiso 1 1 calc R . . . .
H12B H 0.5991 0.9504 0.3198 0.022 Uiso 1 1 calc R . . . .
C13 C 0.53662(13) 1.1602(3) 0.27950(13) 0.0262(5) Uani 1 1 d . . . . .
H13A H 0.5701 1.2470 0.2718 0.031 Uiso 1 1 calc R . . . .
H13B H 0.5297 1.1774 0.3264 0.031 Uiso 1 1 calc R . . . .


_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
Zn O 2.3597(13) . ?
Zn N1 2.0061(15) . ?
Zn N2 1.9996(15) 2_655 ?
Zn C10 1.9715(19) . ?
O Zn 2.3597(13) 2_655 ?
O C12 1.467(2) 2_655 ?
O C12 1.467(2) . ?
N1 N2 1.376(2) . ?
N1 C1 1.345(2) . ?
N2 Zn 1.9996(15) 2_655 ?
N2 C3 1.340(2) . ?
C1 C2 1.391(2) . ?
C1 C4 1.505(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 C7 1.510(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.533(3) . ?
C4 C6 1.524(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.526(3) . ?
C7 C9 1.524(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.535(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.509(3) . ?
C13 C13 1.517(5) 2_655 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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
N1 Zn O 85.17(5) . . ?
N2 Zn O 83.93(5) 2_655 . ?
N2 Zn N1 103.64(6) 2_655 . ?
C10 Zn O 114.29(7) . . ?
C10 Zn N1 125.61(7) . . ?
C10 Zn N2 127.53(7) . 2_655 ?
Zn O Zn 90.83(6) 2_655 . ?
C12 O Zn 116.54(8) 2_655 2_655 ?
C12 O Zn 111.78(8) . 2_655 ?
C12 O Zn 116.54(8) . . ?
C12 O Zn 111.78(8) 2_655 . ?
C12 O C12 108.7(2) . 2_655 ?
N2 N1 Zn 119.92(11) . . ?
C1 N1 Zn 131.35(12) . . ?
C1 N1 N2 108.19(14) . . ?
N1 N2 Zn 119.28(11) . 2_655 ?
C3 N2 Zn 132.68(12) . 2_655 ?
C3 N2 N1 108.03(14) . . ?
N1 C1 C2 109.13(15) . . ?
N1 C1 C4 120.49(16) . . ?
C2 C1 C4 130.35(16) . . ?
C1 C2 H2 127.4 . . ?
C1 C2 C3 105.19(16) . . ?
C3 C2 H2 127.4 . . ?
N2 C3 C2 109.45(16) . . ?
N2 C3 C7 120.71(16) . . ?
C2 C3 C7 129.83(16) . . ?
C1 C4 H4 108.0 . . ?
C1 C4 C5 110.76(16) . . ?
C1 C4 C6 111.34(16) . . ?
C5 C4 H4 108.0 . . ?
C6 C4 H4 108.0 . . ?
C6 C4 C5 110.52(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7 107.7 . . ?
C3 C7 C8 110.82(16) . . ?
C3 C7 C9 111.42(16) . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C9 C7 C8 111.25(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Zn C10 H10A 108.3 . . ?
Zn C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 Zn 116.11(14) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O C12 H12A 110.7 . . ?
O C12 H12B 110.7 . . ?
O C12 C13 105.12(15) . . ?
H12A C12 H12B 108.8 . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
C12 C13 C13 102.17(14) . 2_655 ?
C12 C13 H13A 111.3 . . ?
C12 C13 H13B 111.3 . . ?
C13 C13 H13A 111.3 2_655 . ?
C13 C13 H13B 111.3 2_655 . ?
H13A C13 H13B 109.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

