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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20200304cu_andres_0m
_database_code_depnum_ccdc_archive 'CCDC 2027569'
loop_
_audit_author_name
_audit_author_address
'Mohammad Rasel Mian'
;Northwestern University
United States of America
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Cu N5 O4'
_chemical_formula_sum            'C30 H26 Cu N5 O4'
_chemical_formula_weight         584.10
_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'
Cu Cu 0.3201 1.2651 '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'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.1598(14)
_cell_length_b                   24.203(2)
_cell_length_c                   13.9450(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.387(3)
_cell_angle_gamma                90
_cell_volume                     6078.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0824 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.9394.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.100
_diffrn_reflns_theta_min         1.409
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6297
_reflns_number_total             9118
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9118
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.036
_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)+(0.0802P)²+10.6110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1641
_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. Restrained planarity
 C28, C29, C30, N5, C26, C27
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
N6 \\sim C34 \\sim C35 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C28 \\sim C29 \\sim C30 \\sim N5 \\sim C26 \\sim C27: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 N5, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C29(0.5) H29(0.5) C30(0.5) H30(0.5) C26(0.5) H26(0.5) C27(0.5)
 H27(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C24(H24), C3(H3), C23(H23), C21(H21), C4(H4), C20(H20), C6(H6),
 C33(H33), C32(H32), C35(H35), C34(H34), C29(H29), C30(H30), C26(H26), C27(H27)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu2 Cu 0.31139(2) 0.5000 0.63781(3) 0.02501(12) Uani 1 2 d S T P . .
Cu1 Cu 0.30744(2) 0.5000 0.82487(3) 0.02746(12) Uani 1 2 d S T P . .
O4 O 1.23249(10) 0.55722(8) 0.63556(13) 0.0356(4) Uani 1 1 d . . . . .
O2 O 0.38920(10) 0.55663(9) 0.66836(12) 0.0382(5) Uani 1 1 d . . . . .
O1 O 0.38465(12) 0.55571(9) 0.82726(13) 0.0431(5) Uani 1 1 d . . . . .
N6 N 0.31003(17) 0.5000 -0.0210(2) 0.0308(6) Uani 1 2 d S TU P . .
O3 O 1.22971(12) 0.55485(11) 0.79463(14) 0.0534(6) Uani 1 1 d . . . . .
N1 N 0.65278(12) 0.72188(11) 0.82522(17) 0.0385(5) Uani 1 1 d . . . . .
N2 N 0.64910(13) 0.76035(10) 0.89669(16) 0.0398(5) Uani 1 1 d . . . . .
N4 N 0.95546(12) 0.71339(10) 0.70211(17) 0.0371(5) Uani 1 1 d . . . . .
N3 N 0.92456(13) 0.73815(11) 0.61774(18) 0.0444(6) Uani 1 1 d . . . . .
C19 C 1.01572(14) 0.67630(12) 0.7006(2) 0.0356(6) Uani 1 1 d . . . . .
C22 C 1.13862(14) 0.60694(12) 0.70285(19) 0.0333(6) Uani 1 1 d . . . . .
C2 C 0.47603(13) 0.61035(12) 0.76999(18) 0.0325(5) Uani 1 1 d . . . . .
C25 C 1.20525(14) 0.57049(12) 0.71050(18) 0.0322(5) Uani 1 1 d . . . . .
C1 C 0.41173(13) 0.57133(11) 0.75356(17) 0.0295(5) Uani 1 1 d . . . . .
C5 C 0.59412(14) 0.68361(13) 0.8052(2) 0.0375(6) Uani 1 1 d . . . . .
C10 C 0.75207(14) 0.77400(12) 0.8238(2) 0.0366(6) Uani 1 1 d . . . . .
C31 C 0.3152(2) 0.5000 0.1791(2) 0.0303(7) Uani 1 2 d S TU P B .
C13 C 0.82141(16) 0.80328(14) 0.8009(3) 0.0506(8) Uani 1 1 d . . . . .
H13A H 0.8062 0.8373 0.7642 0.061 Uiso 1 1 calc R . . . .
H13B H 0.8506 0.8147 0.8626 0.061 Uiso 1 1 calc R . . . .
C7 C 0.50707(14) 0.63313(13) 0.69432(19) 0.0378(6) Uani 1 1 d . . . . .
H7 H 0.4884 0.6233 0.6298 0.045 Uiso 1 1 calc R . . . .
C24 C 1.06240(16) 0.68138(13) 0.6291(2) 0.0414(7) Uani 1 1 d . . . . .
H24 H 1.0529 0.7087 0.5801 0.050 Uiso 1 1 calc R . . . .
C3 C 0.50364(16) 0.62525(13) 0.86442(19) 0.0402(6) Uani 1 1 d . . . . .
H3 H 0.4816 0.6103 0.9169 0.048 Uiso 1 1 calc R . . . .
C23 C 1.12272(15) 0.64626(13) 0.6302(2) 0.0408(6) Uani 1 1 d . . . . .
H23 H 1.1538 0.6490 0.5805 0.049 Uiso 1 1 calc R . . . .
C11 C 0.70875(15) 0.79162(12) 0.89516(19) 0.0366(6) Uani 1 1 d . . . . .
C21 C 1.08961(17) 0.60107(14) 0.7707(2) 0.0466(7) Uani 1 1 d . . . . .
H21 H 1.0988 0.5737 0.8197 0.056 Uiso 1 1 calc R . . . .
C4 C 0.56245(16) 0.66135(14) 0.88249(19) 0.0431(7) Uani 1 1 d . . . . .
H4 H 0.5812 0.6710 0.9471 0.052 Uiso 1 1 calc R . . . .
C15 C 0.87373(15) 0.77219(13) 0.6443(2) 0.0439(7) Uani 1 1 d . . . . .
C20 C 1.02768(16) 0.63433(15) 0.7682(2) 0.0475(8) Uani 1 1 d . . . . .
H20 H 0.9932 0.6284 0.8129 0.057 Uiso 1 1 calc R . . . .
C8 C 0.71568(15) 0.72859(14) 0.7809(2) 0.0424(7) Uani 1 1 d . . . . .
C14 C 0.87132(15) 0.77043(13) 0.7441(2) 0.0439(7) Uani 1 1 d . . . . .
C6 C 0.56497(15) 0.67009(13) 0.71123(19) 0.0401(6) Uani 1 1 d . . . . .
H6 H 0.5850 0.6864 0.6583 0.048 Uiso 1 1 calc R . . . .
C17 C 0.92449(14) 0.73327(13) 0.7807(2) 0.0396(6) Uani 1 1 d . . . . .
C12 C 0.72389(18) 0.83878(13) 0.9648(2) 0.0460(7) Uani 1 1 d . . . . .
H12A H 0.6808 0.8445 0.9993 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.7333 0.8724 0.9292 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.7675 0.8302 1.0115 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.82840(19) 0.80723(16) 0.5700(3) 0.0624(10) Uani 1 1 d . . . . .
H16A H 0.8466 0.8026 0.5073 0.094 Uiso 1 1 calc GR . . . .
H16B H 0.8328 0.8461 0.5894 0.094 Uiso 1 1 calc GR . . . .
H16C H 0.7762 0.7959 0.5646 0.094 Uiso 1 1 calc GR . . . .
C18 C 0.94764(17) 0.71743(15) 0.8827(2) 0.0483(8) Uani 1 1 d . . . . .
H18A H 0.9270 0.6811 0.8951 0.072 Uiso 1 1 calc GR . . . .
H18B H 0.9293 0.7449 0.9255 0.072 Uiso 1 1 calc GR . . . .
H18C H 1.0020 0.7159 0.8950 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.7366(2) 0.68735(17) 0.7096(3) 0.0696(12) Uani 1 1 d . . . . .
H9A H 0.7121 0.6521 0.7191 0.104 Uiso 1 1 calc GR . . . .
H9B H 0.7906 0.6821 0.7191 0.104 Uiso 1 1 calc GR . . . .
H9C H 0.7210 0.7008 0.6439 0.104 Uiso 1 1 calc GR . . . .
C33 C 0.3726(3) 0.5000 0.0356(3) 0.0727(18) Uani 1 2 d S TU P . .
H33 H 0.4174 0.5000 0.0070 0.087 Uiso 0.5 1 calc RS T P A -1
C32 C 0.3774(3) 0.5000 0.1355(3) 0.0714(18) Uani 1 2 d S TU P . .
H32 H 0.4247 0.5000 0.1736 0.086 Uiso 1 2 calc RS T P . .
C35 C 0.2477(3) 0.5000 0.1175(4) 0.093(2) Uani 1 2 d S TU P . .
H35 H 0.2017 0.5000 0.1432 0.111 Uiso 1 2 calc RS T P . .
C34 C 0.2496(3) 0.5000 0.0181(4) 0.092(2) Uani 1 2 d S TU P . .
H34 H 0.2037 0.5000 -0.0232 0.111 Uiso 1 2 calc RS T P . .
C28 C 0.3164(2) 0.5000 0.2856(2) 0.0315(8) Uani 1 2 d S TU P . .
C29 C 0.2602(3) 0.4705(2) 0.3283(3) 0.0399(13) Uani 0.5 1 d . U . B -1
H29 H 0.2219 0.4513 0.2889 0.048 Uiso 0.5 1 calc R . . B -1
C30 C 0.2630(3) 0.4705(2) 0.4265(3) 0.0369(12) Uani 0.5 1 d . U . B -1
H30 H 0.2275 0.4494 0.4552 0.044 Uiso 0.5 1 calc R . . B -1
N5 N 0.31525(16) 0.5000 0.4851(2) 0.0286(6) Uani 1 2 d S TU P . .
C26 C 0.3699(3) 0.5184(3) 0.4451(4) 0.051(2) Uani 0.5 1 d . U . B -1
H26 H 0.4116 0.5324 0.4861 0.061 Uiso 0.5 1 calc R . . B -1
C27 C 0.3726(3) 0.5194(3) 0.3468(4) 0.053(2) Uani 0.5 1 d . U . B -1
H27 H 0.4150 0.5340 0.3225 0.064 Uiso 0.5 1 calc R . . B -1


_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
Cu2 Cu1 2.6188(6) . ?
Cu2 O4 1.9901(18) 6_465 ?
Cu2 O4 1.9901(18) 1_455 ?
Cu2 O2 1.9753(19) . ?
Cu2 O2 1.9753(19) 6_565 ?
Cu2 N5 2.140(3) . ?
Cu1 O1 1.9424(19) 6_565 ?
Cu1 O1 1.9424(19) . ?
Cu1 N6 2.144(3) 1_556 ?
Cu1 O3 1.944(2) 1_455 ?
Cu1 O3 1.944(2) 6_465 ?
O4 Cu2 1.9901(18) 1_655 ?
O4 C25 1.254(3) . ?
O2 C1 1.257(3) . ?
O1 C1 1.254(3) . ?
N6 Cu1 2.144(3) 1_554 ?
N6 C33 1.297(6) . ?
N6 C34 1.287(6) . ?
O3 Cu1 1.944(2) 1_655 ?
O3 C25 1.258(3) . ?
N1 N2 1.372(3) . ?
N1 C5 1.412(4) . ?
N1 C8 1.376(3) . ?
N2 C11 1.324(4) . ?
N4 N3 1.374(3) . ?
N4 C19 1.418(3) . ?
N4 C17 1.381(3) . ?
N3 C15 1.325(4) . ?
C19 C24 1.395(4) . ?
C19 C20 1.383(4) . ?
C22 C25 1.490(4) . ?
C22 C23 1.393(4) . ?
C22 C21 1.388(4) . ?
C2 C1 1.496(4) . ?
C2 C7 1.374(4) . ?
C2 C3 1.395(4) . ?
C5 C4 1.394(4) . ?
C5 C6 1.388(4) . ?
C10 C13 1.514(4) . ?
C10 C11 1.412(4) . ?
C10 C8 1.378(4) . ?
C31 C32 1.349(6) . ?
C31 C35 1.404(6) . ?
C31 C28 1.482(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.505(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C23 H23 0.9500 . ?
C11 C12 1.501(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.380(4) . ?
C4 H4 0.9500 . ?
C15 C14 1.398(5) . ?
C15 C16 1.501(5) . ?
C20 H20 0.9500 . ?
C8 C9 1.492(4) . ?
C14 C17 1.369(4) . ?
C6 H6 0.9500 . ?
C17 C18 1.482(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.385(6) . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.392(7) . ?
C34 H34 0.9500 . ?
C28 C29 1.437(6) . ?
C28 C27 1.328(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.364(7) . ?
C30 H30 0.9500 . ?
C30 N5 1.371(6) . ?
N5 C26 1.279(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(7) . ?
C27 H27 0.9500 . ?

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
O4 Cu2 Cu1 84.48(5) 1_455 . ?
O4 Cu2 Cu1 84.48(5) 6_465 . ?
O4 Cu2 O4 88.20(12) 6_465 1_455 ?
O4 Cu2 N5 95.74(8) 6_465 . ?
O4 Cu2 N5 95.74(8) 1_455 . ?
O2 Cu2 Cu1 84.01(5) . . ?
O2 Cu2 Cu1 84.01(5) 6_565 . ?
O2 Cu2 O4 168.49(7) . 6_465 ?
O2 Cu2 O4 168.49(7) 6_565 1_455 ?
O2 Cu2 O4 90.81(9) 6_565 6_465 ?
O2 Cu2 O4 90.81(9) . 1_455 ?
O2 Cu2 O2 87.87(12) . 6_565 ?
O2 Cu2 N5 95.77(7) . . ?
O2 Cu2 N5 95.77(7) 6_565 . ?
N5 Cu2 Cu1 179.69(8) . . ?
O1 Cu1 Cu2 84.55(5) 6_565 . ?
O1 Cu1 Cu2 84.55(5) . . ?
O1 Cu1 O1 87.91(14) . 6_565 ?
O1 Cu1 N6 93.44(8) 6_565 1_556 ?
O1 Cu1 N6 93.44(8) . 1_556 ?
O1 Cu1 O3 168.55(8) . 6_465 ?
O1 Cu1 O3 91.84(11) 6_565 6_465 ?
O1 Cu1 O3 91.84(11) . 1_455 ?
O1 Cu1 O3 168.55(8) 6_565 1_455 ?
N6 Cu1 Cu2 177.20(8) 1_556 . ?
O3 Cu1 Cu2 84.03(6) 6_465 . ?
O3 Cu1 Cu2 84.03(6) 1_455 . ?
O3 Cu1 N6 98.00(8) 6_465 1_556 ?
O3 Cu1 N6 98.00(8) 1_455 1_556 ?
O3 Cu1 O3 86.14(16) 6_465 1_455 ?
C25 O4 Cu2 121.69(17) . 1_655 ?
C1 O2 Cu2 122.49(17) . . ?
C1 O1 Cu1 123.63(17) . . ?
C33 N6 Cu1 120.9(3) . 1_554 ?
C34 N6 Cu1 121.0(3) . 1_554 ?
C34 N6 C33 118.1(4) . . ?
C25 O3 Cu1 124.55(17) . 1_655 ?
N2 N1 C5 118.9(2) . . ?
N2 N1 C8 111.5(2) . . ?
C8 N1 C5 129.6(2) . . ?
C11 N2 N1 105.1(2) . . ?
N3 N4 C19 119.6(2) . . ?
N3 N4 C17 111.3(2) . . ?
C17 N4 C19 128.8(2) . . ?
C15 N3 N4 104.7(2) . . ?
C24 C19 N4 119.7(3) . . ?
C20 C19 N4 120.6(2) . . ?
C20 C19 C24 119.7(3) . . ?
C23 C22 C25 123.2(2) . . ?
C21 C22 C25 118.5(3) . . ?
C21 C22 C23 118.4(3) . . ?
C7 C2 C1 121.7(2) . . ?
C7 C2 C3 119.2(2) . . ?
C3 C2 C1 119.1(2) . . ?
O4 C25 O3 124.8(2) . . ?
O4 C25 C22 119.7(2) . . ?
O3 C25 C22 115.5(2) . . ?
O2 C1 C2 118.4(2) . . ?
O1 C1 O2 125.1(2) . . ?
O1 C1 C2 116.5(2) . . ?
C4 C5 N1 118.5(2) . . ?
C6 C5 N1 121.9(2) . . ?
C6 C5 C4 119.6(3) . . ?
C11 C10 C13 124.1(3) . . ?
C8 C10 C13 130.3(3) . . ?
C8 C10 C11 105.5(2) . . ?
C32 C31 C35 116.1(4) . . ?
C32 C31 C28 123.1(4) . . ?
C35 C31 C28 120.8(4) . . ?
C10 C13 H13A 108.3 . . ?
C10 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 C10 115.9(3) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
N2 C11 C10 111.7(3) . . ?
N2 C11 C12 120.4(3) . . ?
C10 C11 C12 127.9(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
N3 C15 C14 111.8(3) . . ?
N3 C15 C16 119.9(3) . . ?
C14 C15 C16 128.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
N1 C8 C10 106.2(2) . . ?
N1 C8 C9 121.2(3) . . ?
C10 C8 C9 132.3(3) . . ?
C15 C14 C13 127.3(3) . . ?
C17 C14 C13 126.5(3) . . ?
C17 C14 C15 106.2(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
N4 C17 C18 125.3(3) . . ?
C14 C17 N4 105.9(3) . . ?
C14 C17 C18 128.8(3) . . ?
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 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C33 H33 118.4 . . ?
N6 C33 C32 123.2(5) . . ?
C32 C33 H33 118.4 . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C31 C35 H35 120.7 . . ?
C34 C35 C31 118.5(5) . . ?
C34 C35 H35 120.7 . . ?
N6 C34 C35 123.6(5) . . ?
N6 C34 H34 118.2 . . ?
C35 C34 H34 118.2 . . ?
C29 C28 C31 119.7(3) . . ?
C27 C28 C31 123.7(3) . . ?
C27 C28 C29 115.9(4) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 118.9 . . ?
C29 C30 N5 122.2(5) . . ?
N5 C30 H30 118.9 . . ?
C30 N5 Cu2 119.0(3) . . ?
C26 N5 Cu2 124.1(3) . . ?
C26 N5 C30 116.0(4) . . ?
N5 C26 H26 117.7 . . ?
N5 C26 C27 124.6(5) . . ?
C27 C26 H26 117.7 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?


_olex2_submission_special_instructions 'No special instructions were received'

_smtbx_masks_special_details     
;
A solvent mask was calculated and two voids of 
104.5 electrons, in a volume of 476.7Å^3 each, were found per unit cell. This is 
consistent with the presence of 0.5[C3H7NO] and 0.5[H2O]per Formula 
Unit.
;
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 0.000 0.187 0.500 9.4 0.0 ?
2 0.000 0.500 -0.953 476.7 104.5 ?
3 0.000 0.813 0.500 9.4 0.0 ?
4 0.500 0.000 -0.924 476.7 104.5 ?
5 0.500 0.312 0.500 9.4 0.0 ?
6 0.500 0.687 0.500 9.4 0.0 ?

# start Validation Reply Form
_vrf_PLAT242_20200304cu_andres_0m 
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of         N6 Check   
RESPONSE: This is due to the thermal vibration and disorder
of the neighbouring carbon atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cx1829
_database_code_depnum_ccdc_archive 'CCDC 2027578'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stern'
;Northwestern University
United States of America
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H36 Cu N6 O4'
_chemical_formula_sum            'C31 H36 Cu N6 O4'
_chemical_formula_weight         620.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C45H42N6O6
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3159(2)
_cell_length_b                   26.0056(4)
_cell_length_c                   13.1078(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.233(2)
_cell_angle_gamma                90
_cell_volume                     3114.73(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8498
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.5180
_cell_measurement_theta_min      3.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1300
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0412
0 1 0 0.0318
1 0 1 0.0599
-1 0 -1 0.0507
-4 1 7 0.0167
4 -1 -7 0.0111

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.028
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 -0.9997 0.0001 0.0587 0.0015 0.0079
0.0002 0.9997 -0.0001 -0.0587 -0.0015 -0.0079
1.0001 0.0003 0.9984 0.0301 -0.0085 -0.2227
-1.0001 -0.0003 -0.9984 -0.0301 0.0085 0.2227
-4.2663 0.9226 7.0649 -0.0785 0.9969 -0.0090
4.2663 -0.9226 -7.0649 0.0785 -0.9969 0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21276
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.355
_diffrn_reflns_theta_min         3.399
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  26.00   0.50   15.00    --  -48.45  19.00 -60.00   90
  2  ω    -57.00 -28.00   0.50   60.00    --  -98.15  57.00  90.00   58
  3  ω   -127.00-101.00   0.50   60.00    --  -98.15 -37.00  30.00   52
  4  ω   -119.00 -91.00   0.50   15.00    --  -48.45-125.00 -90.00   56
  5  ω   -100.00 -52.00   0.50   15.00    --  -48.45-157.00 -15.00   96
  6  ω   -109.00 -53.00   0.50   60.00    --  -98.15-157.00 -15.00  112
  7  ω   -166.00-134.00   0.50   60.00    --  -98.15 -37.00  30.00   64
  8  ω    -56.00 -26.00   0.50   60.00    --  -98.15  57.00-120.00   60
  9  ω    -87.00 -50.00   0.50   15.00    --  -48.45 118.00-135.00   74
 10  ω     55.00 118.00   0.50   15.00    --   50.32 157.00  18.00  126
 11  ω     82.00 107.00   0.50   60.00    --  100.03 157.00  18.00   50
 12  ω    110.00 171.00   0.50   60.00    --  100.03   0.00 -30.00  122
 13  ω     68.00 107.00   0.50   60.00    --  100.03-118.00 138.00   78
 14  ω     27.00  52.00   0.50   15.00    --   50.32-118.00 138.00   50
 15  ω     34.00  62.00   0.50   60.00    --  100.03 -57.00 150.00   56
 16  ω     28.00 105.00   0.50   60.00    --  100.03 -99.00 150.00  154
 17  ω     28.00  54.00   0.50   60.00    --  100.03 -99.00   0.00   52
 18  ω     28.00  64.00   0.50   60.00    --  100.03 -57.00  30.00   72
 19  ω     39.00  64.00   0.50   60.00    --  100.03 -57.00 -30.00   50
 20  ω     33.00  59.00   0.50   60.00    --  100.03 -57.00   0.00   52
 21  ω    -15.00  13.00   0.50   15.00    --   50.32 -19.00-150.00   56
 22  ω     29.00  64.00   0.50   60.00    --  100.03 -57.00-150.00   70
 23  ω     32.00  64.00   0.50   60.00    --  100.03 -57.00-180.00   64
 24  ω    -20.00  11.00   0.50   15.00    --   50.32 -19.00 120.00   62
 25  ω   -108.00 -44.00   0.50   60.00    --  -98.15 118.00-135.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0209389000
_diffrn_orient_matrix_UB_12      -0.0587012000
_diffrn_orient_matrix_UB_13      0.0091944000
_diffrn_orient_matrix_UB_21      -0.0932917000
_diffrn_orient_matrix_UB_22      -0.0014519000
_diffrn_orient_matrix_UB_23      0.0849547000
_diffrn_orient_matrix_UB_31      -0.1387739000
_diffrn_orient_matrix_UB_32      -0.0078883000
_diffrn_orient_matrix_UB_33      -0.0840522000
_diffrn_oxdiff_digest_frames     
;
01ae663c5d50efd785757cbe05667eee96000257633
;
_diffrn_oxdiff_digest_hkl        
;
013e8c9780fb6cd466be6b86b9087a8c18c0e1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5179
_reflns_number_total             6032
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.084
_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)+(0.0542P)²+4.7157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1376
_refine_special_details          
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.

Total solvent accessible volume / cell = 389.2 Ang³[12.5%]
Total electron count / cell = 100.0
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H13A,H13B} of C13, {H31A,H31B} of C31, {H30A,H30B} of C30,
   {H28A,H28B} of C28, {H29A,H29B} of C29, {H26A,H26B} of C26, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H27A,H27B} of C27
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C3(H3), C4(H4A), C6(H6), C7(H7), C20(H20), C21(H21), C23(H23),
  C24(H24)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.87512(4) 0.50569(2) -0.08622(3) 0.01916(13) Uani 1 1 d . . . . .
O1 O 0.8067(3) 0.44775(9) -0.00243(18) 0.0400(5) Uani 1 1 d . . . . .
O2 O 0.9936(3) 0.43943(9) 0.1295(2) 0.0441(6) Uani 1 1 d . . . . .
O3 O 0.0000(3) 0.45425(9) 0.85061(17) 0.0392(5) Uani 1 1 d . . . . .
O4 O 0.1810(3) 0.44182(9) 0.98566(18) 0.0433(6) Uani 1 1 d . . . . .
N1 N 0.5645(3) 0.27280(9) 0.26159(19) 0.0278(5) Uani 1 1 d . . . . .
N2 N 0.4840(3) 0.23794(9) 0.19783(19) 0.0294(5) Uani 1 1 d . . . . .
H2 H 0.474018 0.235863 0.131336 0.035 Uiso 1 1 calc R . . . .
N3 N 0.3721(3) 0.28570(9) 0.6613(2) 0.0291(5) Uani 1 1 d . . . . .
N4 N 0.4990(3) 0.26267(9) 0.7087(2) 0.0315(6) Uani 1 1 d . . . . .
H4 H 0.549622 0.269177 0.769525 0.038 Uiso 1 1 calc R . . . .
N5 N 0.6894(3) 0.51000(9) -0.1991(2) 0.0315(6) Uani 1 1 d . . . . .
N6 N 0.4593(4) 0.51281(13) -0.3441(3) 0.0554(9) Uani 1 1 d . . . . .
C1 C 0.8685(3) 0.42811(10) 0.0815(2) 0.0272(6) Uani 1 1 d . . . . .
C2 C 0.7873(3) 0.38733(10) 0.1281(2) 0.0279(6) Uani 1 1 d . . . . .
C3 C 0.6504(3) 0.37057(11) 0.0778(2) 0.0295(6) Uani 1 1 d . . . . .
H3 H 0.607718 0.384597 0.013780 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5771(3) 0.33311(11) 0.1223(2) 0.0301(6) Uani 1 1 d . . . . .
H4A H 0.484774 0.322373 0.088662 0.036 Uiso 1 1 calc R . . . .
C5 C 0.6410(3) 0.31148(10) 0.2171(2) 0.0269(6) Uani 1 1 d . . . . .
C6 C 0.7791(3) 0.32693(11) 0.2667(2) 0.0293(6) Uani 1 1 d . . . . .
H6 H 0.823551 0.311759 0.329193 0.035 Uiso 1 1 calc R . . . .
C7 C 0.8510(3) 0.36534(11) 0.2225(2) 0.0294(6) Uani 1 1 d . . . . .
H7 H 0.942794 0.376404 0.256564 0.035 Uiso 1 1 calc R . . . .
C8 C 0.4241(3) 0.20778(10) 0.2593(2) 0.0279(6) Uani 1 1 d . . . . .
C9 C 0.4644(3) 0.22336(10) 0.3644(2) 0.0290(6) Uani 1 1 d . . . . .
C10 C 0.5544(4) 0.26542(11) 0.3638(2) 0.0314(7) Uani 1 1 d . . . . .
C11 C 0.3278(4) 0.16401(12) 0.2178(3) 0.0342(7) Uani 1 1 d . . . . .
H11A H 0.328997 0.159520 0.145297 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.229641 0.170995 0.226349 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.362545 0.133224 0.254990 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.6298(5) 0.29954(13) 0.4499(3) 0.0459(9) Uani 1 1 d . . . . .
H12A H 0.724583 0.285708 0.478583 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.572506 0.301411 0.503294 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.640497 0.333371 0.423059 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.4166(4) 0.19616(11) 0.4539(3) 0.0362(8) Uani 1 1 d . . . . .
H13A H 0.317511 0.183731 0.430400 0.043 Uiso 1 1 calc R . . . .
H13B H 0.478975 0.166387 0.472458 0.043 Uiso 1 1 calc R . . . .
C14 C 0.4205(4) 0.22821(11) 0.5501(2) 0.0306(7) Uani 1 1 d . . . . .
C15 C 0.3199(4) 0.26506(11) 0.5641(2) 0.0307(7) Uani 1 1 d . . . . .
C16 C 0.5280(3) 0.22804(11) 0.6411(3) 0.0319(7) Uani 1 1 d . . . . .
C17 C 0.1813(4) 0.27943(12) 0.4928(3) 0.0376(7) Uani 1 1 d . . . . .
H17A H 0.104426 0.282478 0.531719 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.156051 0.253375 0.440505 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.193900 0.311722 0.460158 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.6622(4) 0.19505(12) 0.6663(3) 0.0406(8) Uani 1 1 d . . . . .
H18A H 0.730954 0.205438 0.624401 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.635775 0.159719 0.652140 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.705892 0.198875 0.738528 0.061 Uiso 1 1 calc GR . . . .
C19 C 0.3101(3) 0.32362(11) 0.7178(2) 0.0275(6) Uani 1 1 d . . . . .
C20 C 0.2198(4) 0.36194(12) 0.6673(2) 0.0340(7) Uani 1 1 d . . . . .
H20 H 0.201807 0.364170 0.595106 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1565(4) 0.39695(12) 0.7252(2) 0.0321(7) Uani 1 1 d . . . . .
H21 H 0.092667 0.421700 0.690972 0.038 Uiso 1 1 calc R . . . .
C22 C 0.1865(3) 0.39572(10) 0.8326(2) 0.0268(6) Uani 1 1 d . . . . .
C23 C 0.2826(4) 0.35884(12) 0.8819(2) 0.0320(7) Uani 1 1 d . . . . .
H23 H 0.307097 0.358491 0.954180 0.038 Uiso 1 1 calc R . . . .
C24 C 0.3430(4) 0.32247(12) 0.8258(2) 0.0332(7) Uani 1 1 d . . . . .
H24 H 0.405306 0.297360 0.860249 0.040 Uiso 1 1 calc R . . . .
C25 C 0.1171(3) 0.43361(10) 0.8942(2) 0.0271(6) Uani 1 1 d . . . . .
C26 C 0.6781(5) 0.46481(19) -0.2660(4) 0.0767(16) Uani 1 1 d . . . . .
H26A H 0.675283 0.434072 -0.224511 0.092 Uiso 1 1 calc R . . . .
H26B H 0.763600 0.462769 -0.297823 0.092 Uiso 1 1 calc R . . . .
C27 C 0.5399(6) 0.4674(2) -0.3510(5) 0.086(2) Uani 1 1 d . . . . .
H27A H 0.551(8) 0.460(3) -0.423(6) 0.129 Uiso 1 1 d R . . . .
H27B H 0.483(8) 0.437(3) -0.334(6) 0.129 Uiso 1 1 d R . . . .
C28 C 0.5547(5) 0.5118(3) -0.1548(4) 0.089(2) Uani 1 1 d . . . . .
H28A H 0.556846 0.541790 -0.110636 0.107 Uiso 1 1 calc R . . . .
H28B H 0.549573 0.481419 -0.112582 0.107 Uiso 1 1 calc R . . . .
C29 C 0.4194(5) 0.5140(3) -0.2432(4) 0.105(3) Uani 1 1 d . . . . .
H29A H 0.355915 0.485113 -0.236993 0.126 Uiso 1 1 calc R . . . .
H29B H 0.365268 0.545351 -0.236739 0.126 Uiso 1 1 calc R . . . .
C30 C 0.6880(7) 0.5563(2) -0.2613(6) 0.123(3) Uani 1 1 d . . . . .
H30A H 0.774546 0.557204 -0.292158 0.148 Uiso 1 1 calc R . . . .
H30B H 0.689623 0.586371 -0.217249 0.148 Uiso 1 1 calc R . . . .
C31 C 0.5507(9) 0.5575(3) -0.3472(7) 0.168(5) Uani 1 1 d . . . . .
H31A H 0.494838 0.588230 -0.339601 0.201 Uiso 1 1 calc R . . . .
H31B H 0.579585 0.559069 -0.414359 0.201 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
Cu1 Cu1 2.9260(8) 3_765 ?
Cu1 O1 2.039(2) . ?
Cu1 O2 2.031(2) 3_765 ?
Cu1 O3 2.050(2) 1_654 ?
Cu1 O4 2.035(2) 3_666 ?
Cu1 N5 2.048(3) . ?
O1 C1 1.248(4) . ?
O2 C1 1.247(4) . ?
O3 C25 1.250(4) . ?
O4 C25 1.249(4) . ?
N1 N2 1.356(4) . ?
N1 C5 1.422(3) . ?
N1 C10 1.375(4) . ?
N2 H2 0.8600 . ?
N2 C8 1.324(4) . ?
N3 N4 1.363(4) . ?
N3 C15 1.380(4) . ?
N3 C19 1.422(3) . ?
N4 H4 0.8600 . ?
N4 C16 1.328(4) . ?
N5 C26 1.458(5) . ?
N5 C28 1.483(5) . ?
N5 C30 1.454(5) . ?
N6 C27 1.412(6) . ?
N6 C29 1.442(7) . ?
N6 C31 1.446(7) . ?
C1 C2 1.500(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.387(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.388(4) . ?
C5 C6 1.383(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(4) . ?
C8 C11 1.485(4) . ?
C9 C10 1.379(4) . ?
C9 C13 1.509(4) . ?
C10 C12 1.499(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.506(4) . ?
C14 C15 1.377(4) . ?
C14 C16 1.400(5) . ?
C15 C17 1.487(5) . ?
C16 C18 1.499(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.387(4) . ?
C19 C24 1.389(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C22 C23 1.383(4) . ?
C22 C25 1.498(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.531(6) . ?
C27 H27A 0.99(7) . ?
C27 H27B 1.00(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.538(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.531(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

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 Cu1 Cu1 78.12(7) . 3_765 ?
O1 Cu1 O3 89.82(10) . 1_654 ?
O1 Cu1 N5 96.93(10) . . ?
O2 Cu1 Cu1 81.69(7) 3_765 3_765 ?
O2 Cu1 O1 159.79(10) 3_765 . ?
O2 Cu1 O3 85.75(11) 3_765 1_654 ?
O2 Cu1 O4 87.37(11) 3_765 3_666 ?
O2 Cu1 N5 103.28(10) 3_765 . ?
O3 Cu1 Cu1 79.49(7) 1_654 3_765 ?
O4 Cu1 Cu1 80.41(7) 3_666 3_765 ?
O4 Cu1 O1 90.00(11) 3_666 . ?
O4 Cu1 O3 159.49(10) 3_666 1_654 ?
O4 Cu1 N5 98.27(10) 3_666 . ?
N5 Cu1 Cu1 174.84(8) . 3_765 ?
N5 Cu1 O3 102.11(10) . 1_654 ?
C1 O1 Cu1 129.7(2) . . ?
C1 O2 Cu1 125.4(2) . 3_765 ?
C25 O3 Cu1 127.5(2) . 1_456 ?
C25 O4 Cu1 127.0(2) . 3_666 ?
N2 N1 C5 118.8(2) . . ?
N2 N1 C10 111.9(2) . . ?
C10 N1 C5 129.3(3) . . ?
N1 N2 H2 127.2 . . ?
C8 N2 N1 105.6(2) . . ?
C8 N2 H2 127.2 . . ?
N4 N3 C15 111.6(2) . . ?
N4 N3 C19 118.1(2) . . ?
C15 N3 C19 130.2(3) . . ?
N3 N4 H4 127.3 . . ?
C16 N4 N3 105.3(3) . . ?
C16 N4 H4 127.3 . . ?
C26 N5 Cu1 110.0(2) . . ?
C26 N5 C28 107.0(4) . . ?
C28 N5 Cu1 112.3(2) . . ?
C30 N5 Cu1 111.4(2) . . ?
C30 N5 C26 109.8(5) . . ?
C30 N5 C28 106.2(5) . . ?
C27 N6 C29 108.2(5) . . ?
C27 N6 C31 110.3(6) . . ?
C29 N6 C31 105.5(6) . . ?
O1 C1 C2 117.7(3) . . ?
O2 C1 O1 125.0(3) . . ?
O2 C1 C2 117.2(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 C7 119.2(3) . . ?
C7 C2 C1 119.5(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4A 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 N1 119.4(3) . . ?
C6 C5 N1 120.5(3) . . ?
C6 C5 C4 120.1(3) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N2 C8 C9 111.1(3) . . ?
N2 C8 C11 121.8(3) . . ?
C9 C8 C11 127.1(3) . . ?
C8 C9 C13 124.0(3) . . ?
C10 C9 C8 105.6(2) . . ?
C10 C9 C13 130.4(3) . . ?
N1 C10 C9 105.9(3) . . ?
N1 C10 C12 122.7(3) . . ?
C9 C10 C12 131.4(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 108.4 . . ?
C9 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C9 115.4(2) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C15 C14 C13 126.2(3) . . ?
C15 C14 C16 106.3(3) . . ?
C16 C14 C13 127.4(3) . . ?
N3 C15 C17 126.1(3) . . ?
C14 C15 N3 105.5(3) . . ?
C14 C15 C17 128.4(3) . . ?
N4 C16 C14 111.2(3) . . ?
N4 C16 C18 120.6(3) . . ?
C14 C16 C18 128.1(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 121.3(3) . . ?
C20 C19 C24 119.7(3) . . ?
C24 C19 N3 119.0(3) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 118.4(3) . . ?
C21 C22 C25 120.7(3) . . ?
C23 C22 C25 120.8(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
O3 C25 C22 117.8(3) . . ?
O4 C25 O3 125.2(3) . . ?
O4 C25 C22 117.0(3) . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 C27 110.8(3) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
N6 C27 C26 111.8(4) . . ?
N6 C27 H27A 113(4) . . ?
N6 C27 H27B 110(4) . . ?
C26 C27 H27A 117(4) . . ?
C26 C27 H27B 102(4) . . ?
H27A C27 H27B 102(6) . . ?
N5 C28 H28A 109.7 . . ?
N5 C28 H28B 109.7 . . ?
N5 C28 C29 109.8(4) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
N6 C29 C28 111.7(4) . . ?
N6 C29 H29A 109.3 . . ?
N6 C29 H29B 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
N5 C30 H30A 109.6 . . ?
N5 C30 H30B 109.6 . . ?
N5 C30 C31 110.1(4) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
N6 C31 C30 112.1(4) . . ?
N6 C31 H31A 109.2 . . ?
N6 C31 H31B 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?

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
Cu1 O1 C1 O2 -3.8(5) . . . . ?
Cu1 O1 C1 C2 176.88(19) . . . . ?
Cu1 O2 C1 O1 2.4(4) 3_765 . . . ?
Cu1 O2 C1 C2 -178.26(19) 3_765 . . . ?
Cu1 O3 C25 O4 -1.4(4) 1_456 . . . ?
Cu1 O3 C25 C22 178.15(19) 1_456 . . . ?
Cu1 O4 C25 O3 -5.2(5) 3_666 . . . ?
Cu1 O4 C25 C22 175.18(19) 3_666 . . . ?
Cu1 N5 C26 C27 -179.9(4) . . . . ?
Cu1 N5 C28 C29 -179.1(4) . . . . ?
Cu1 N5 C30 C31 178.0(6) . . . . ?
O1 C1 C2 C3 2.4(4) . . . . ?
O1 C1 C2 C7 -178.6(3) . . . . ?
O2 C1 C2 C3 -177.0(3) . . . . ?
O2 C1 C2 C7 2.0(4) . . . . ?
N1 N2 C8 C9 0.6(3) . . . . ?
N1 N2 C8 C11 -179.5(3) . . . . ?
N1 C5 C6 C7 -179.1(2) . . . . ?
N2 N1 C5 C4 37.3(4) . . . . ?
N2 N1 C5 C6 -141.6(3) . . . . ?
N2 N1 C10 C9 0.8(3) . . . . ?
N2 N1 C10 C12 -178.4(3) . . . . ?
N2 C8 C9 C10 -0.2(3) . . . . ?
N2 C8 C9 C13 -178.7(3) . . . . ?
N3 N4 C16 C14 -0.2(3) . . . . ?
N3 N4 C16 C18 179.5(3) . . . . ?
N3 C19 C20 C21 177.3(3) . . . . ?
N3 C19 C24 C23 -179.5(3) . . . . ?
N4 N3 C15 C14 -1.0(3) . . . . ?
N4 N3 C15 C17 177.3(3) . . . . ?
N4 N3 C19 C20 154.6(3) . . . . ?
N4 N3 C19 C24 -24.4(4) . . . . ?
N5 C26 C27 N6 0.6(8) . . . . ?
N5 C28 C29 N6 1.2(8) . . . . ?
N5 C30 C31 N6 0.0(12) . . . . ?
C1 C2 C3 C4 -179.7(3) . . . . ?
C1 C2 C7 C6 -179.0(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C3 C4 C5 N1 -179.7(3) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C7 2.0(4) . . . . ?
C5 N1 N2 C8 -179.0(2) . . . . ?
C5 N1 C10 C9 178.6(3) . . . . ?
C5 N1 C10 C12 -0.6(5) . . . . ?
C5 C6 C7 C2 -1.6(4) . . . . ?
C7 C2 C3 C4 1.3(4) . . . . ?
C8 C9 C10 N1 -0.4(3) . . . . ?
C8 C9 C10 C12 178.8(4) . . . . ?
C8 C9 C13 C14 -157.6(3) . . . . ?
C9 C13 C14 C15 77.0(4) . . . . ?
C9 C13 C14 C16 -100.6(4) . . . . ?
C10 N1 N2 C8 -0.9(3) . . . . ?
C10 N1 C5 C4 -140.3(3) . . . . ?
C10 N1 C5 C6 40.7(4) . . . . ?
C10 C9 C13 C14 24.3(5) . . . . ?
C11 C8 C9 C10 180.0(3) . . . . ?
C11 C8 C9 C13 1.5(5) . . . . ?
C13 C9 C10 N1 178.0(3) . . . . ?
C13 C9 C10 C12 -2.9(6) . . . . ?
C13 C14 C15 N3 -177.2(3) . . . . ?
C13 C14 C15 C17 4.5(5) . . . . ?
C13 C14 C16 N4 177.6(3) . . . . ?
C13 C14 C16 C18 -2.1(5) . . . . ?
C15 N3 N4 C16 0.8(3) . . . . ?
C15 N3 C19 C20 -29.5(4) . . . . ?
C15 N3 C19 C24 151.5(3) . . . . ?
C15 C14 C16 N4 -0.4(3) . . . . ?
C15 C14 C16 C18 179.9(3) . . . . ?
C16 C14 C15 N3 0.8(3) . . . . ?
C16 C14 C15 C17 -177.5(3) . . . . ?
C19 N3 N4 C16 177.4(2) . . . . ?
C19 N3 C15 C14 -177.1(3) . . . . ?
C19 N3 C15 C17 1.2(5) . . . . ?
C19 C20 C21 C22 2.7(5) . . . . ?
C20 C19 C24 C23 1.5(5) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C20 C21 C22 C25 -179.8(3) . . . . ?
C21 C22 C23 C24 -2.7(5) . . . . ?
C21 C22 C25 O3 23.1(4) . . . . ?
C21 C22 C25 O4 -157.3(3) . . . . ?
C22 C23 C24 C19 1.8(5) . . . . ?
C23 C22 C25 O3 -157.2(3) . . . . ?
C23 C22 C25 O4 22.4(4) . . . . ?
C24 C19 C20 C21 -3.7(5) . . . . ?
C25 C22 C23 C24 177.5(3) . . . . ?
C26 N5 C28 C29 -58.2(6) . . . . ?
C26 N5 C30 C31 55.9(8) . . . . ?
C27 N6 C29 C28 58.0(7) . . . . ?
C27 N6 C31 C30 -56.6(10) . . . . ?
C28 N5 C26 C27 57.8(6) . . . . ?
C28 N5 C30 C31 -59.5(8) . . . . ?
C29 N6 C27 C26 -59.1(7) . . . . ?
C29 N6 C31 C30 60.0(9) . . . . ?
C30 N5 C26 C27 -57.0(6) . . . . ?
C30 N5 C28 C29 59.0(6) . . . . ?
C31 N6 C27 C26 55.8(8) . . . . ?
C31 N6 C29 C28 -60.0(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 194.6 50.0 ?
2 0.500 0.000 1.000 194.6 50.0 ?

_olex2_date_sample_data_collection 2020-02-28
_olex2_date_sample_submission    2020-02-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id cx1829
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.080
_oxdiff_exptl_absorpt_empirical_full_min 0.471

# start Validation Reply Form
_vrf_PLAT242_cx1829              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N6 Check  
RESPONSE: This is due to the thermal vibration
of the neighbouring carbon atoms.
;
_vrf_PLAT241_cx1829              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C31 Check 
RESPONSE: This is due to the thermal vibration of cabon atom in pillar linker.
;
_vrf_PLAT220_cx1829              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio
RESPONSE: This is due to the thermal vibration Carbon atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_20201002_ZnH2LBPY
_database_code_depnum_ccdc_archive 'CCDC 2027570'
loop_
_audit_author_name
_audit_author_address
'Mohammad Rasel Mian'
;Northwestern University
United States of America
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_chemical_formula_moiety         'C30 H28 N5 O4 Zn, 1[C3H7NO], 1[H2O]'
_chemical_formula_sum            'C36 H44 N7 O7 Zn1 '
_chemical_formula_weight         752.189
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      12
_cell_length_a                   18.3045(4)
_cell_length_b                   24.0896(6)
_cell_length_c                   14.0301(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.598(2)
_cell_angle_gamma                90
_cell_volume                     6132.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19149
_cell_measurement_temperature    99.98(18)
_cell_measurement_theta_max      33.8340
_cell_measurement_theta_min      2.4960
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.79a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       plate
_exptl_crystal_F_000             3164.085
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.8693
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43086
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.8693
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         33.82
_diffrn_reflns_theta_min         1.92
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.8693
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  28.00   0.50   32.00    --   13.12-100.00 170.00   52
  2  ω    -43.00 -17.00   0.50   32.00    --  -13.59 100.00 -83.00   52
  3  ω    -60.00  20.00   0.50   32.00    --   13.12 -37.00 -30.00  160
  4  ω    -22.00  45.00   0.50   32.00    --   13.12 -99.00 -60.00  134
  5  ω    -62.00   4.00   0.50   32.00    --   13.12 -19.00-150.00  132
  6  ω    -77.00  -1.00   0.50   32.00    --  -13.59 -57.00 150.00  152
  7  ω    -12.00  21.00   0.50   32.00    --  -13.59 100.00 -83.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0264560000
_diffrn_orient_matrix_UB_12      -0.0201771000
_diffrn_orient_matrix_UB_13      -0.0181412000
_diffrn_orient_matrix_UB_21      0.0286797000
_diffrn_orient_matrix_UB_22      -0.0193508000
_diffrn_orient_matrix_UB_23      -0.0037728000
_diffrn_orient_matrix_UB_31      -0.0022708000
_diffrn_orient_matrix_UB_32      -0.0092539000
_diffrn_orient_matrix_UB_33      0.0475247000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              -27
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                8331
_reflns_number_total             10944
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.79a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.8913
_refine_diff_density_min         -0.7634
_refine_diff_density_rms         0.0910
_refine_ls_d_res_high            0.6385
_refine_ls_d_res_low             10.6098
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     415
_refine_ls_number_reflns         10944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.0120
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+6.3847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1352
_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. Others
 Fixed Sof: C33(0.5) C34(0.5) H2(0.5) C31(0.5) C32(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C24(H24), C20(H20), C6(H6), C4(H4), C23(H23), C21(H21),
 C29(H29), C28(H28), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C16(H16a,H16b,H16c), C18(H18a,H18b,H18c), C9(H9a,H9b,H9c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn2 Zn 0.310845(14) 0.5 0.629353(17) 0.02448(8) Uani 1.000000 2 S T P
Zn1 Zn 0.306777(14) 0.5 0.836238(17) 0.02542(8) Uani 1.000000 2 S T P
N2 N 0.31463(11) 0.5 0.48496(13) 0.0272(4) Uani 1.000000 2 S T P
O4 O 1.23056(8) 0.55895(6) 0.63525(11) 0.0413(3) Uani 1.000000 1 . . .
O2 O 0.39012(8) 0.55806(7) 0.66993(10) 0.0395(3) Uani 1.000000 1 . . .
N1 N 0.30981(11) 0.5 -0.01852(13) 0.0292(4) Uani 1.000000 2 S T P
O1 O 0.38527(10) 0.55677(8) 0.82732(11) 0.0555(5) Uani 1.000000 1 . . .
N3 N 0.65372(9) 0.72219(7) 0.82708(11) 0.0354(3) Uani 1.000000 1 . . .
N6 N 0.95390(8) 0.71321(7) 0.70277(11) 0.0335(3) Uani 1.000000 1 . . .
N4 N 0.65007(9) 0.76070(7) 0.89816(11) 0.0360(3) Uani 1.000000 1 . . .
N5 N 0.92266(9) 0.73799(8) 0.61890(12) 0.0379(4) Uani 1.000000 1 . . .
O3 O 1.22810(11) 0.55578(10) 0.79267(12) 0.0720(7) Uani 1.000000 1 . . .
C19 C 1.01377(9) 0.67654(8) 0.70038(13) 0.0315(3) Uani 1.000000 1 . . .
C22 C 1.13633(10) 0.60744(8) 0.70218(13) 0.0327(4) Uani 1.000000 1 . . .
C2 C 0.47667(10) 0.61106(8) 0.77167(12) 0.0318(4) Uani 1.000000 1 . . .
C13 C 0.82121(11) 0.80290(10) 0.80341(18) 0.0442(5) Uani 1.000000 1 . . .
H13a H 0.80633(11) 0.83745(10) 0.76785(18) 0.0531(6) Uiso 1.000000 1 R . .
H13b H 0.85047(11) 0.81377(10) 0.86502(18) 0.0531(6) Uiso 1.000000 1 R . .
C10 C 0.75240(10) 0.77377(8) 0.82557(14) 0.0329(4) Uani 1.000000 1 . . .
C5 C 0.59510(10) 0.68399(9) 0.80740(13) 0.0352(4) Uani 1.000000 1 . . .
C36 C 0.31478(13) 0.5 0.18051(15) 0.0283(5) Uani 1.000000 2 S T P
C7 C 0.50825(10) 0.63396(9) 0.69593(13) 0.0358(4) Uani 1.000000 1 . . .
H7 H 0.48972(10) 0.62422(9) 0.63165(13) 0.0430(5) Uiso 1.000000 1 R . .
C25 C 1.20372(10) 0.57143(9) 0.70976(14) 0.0367(4) Uani 1.000000 1 . . .
C14 C 0.87047(10) 0.77018(9) 0.74580(15) 0.0378(4) Uani 1.000000 1 . . .
C3 C 0.50487(12) 0.62568(10) 0.86549(14) 0.0429(5) Uani 1.000000 1 . . .
H3 H 0.48310(12) 0.61064(10) 0.91765(14) 0.0515(6) Uiso 1.000000 1 R . .
C11 C 0.70915(10) 0.79184(8) 0.89637(13) 0.0324(4) Uani 1.000000 1 . . .
C1 C 0.41227(10) 0.57253(8) 0.75436(13) 0.0320(3) Uani 1.000000 1 . . .
C30 C 0.31626(13) 0.5 0.28642(15) 0.0283(5) Uani 1.000000 2 S T P
C15 C 0.87200(11) 0.77213(9) 0.64591(16) 0.0397(4) Uani 1.000000 1 . . .
C8 C 0.71599(10) 0.72839(9) 0.78325(14) 0.0366(4) Uani 1.000000 1 . . .
C17 C 0.92353(10) 0.73301(9) 0.78084(14) 0.0353(4) Uani 1.000000 1 . . .
C24 C 1.02589(11) 0.63391(10) 0.76714(14) 0.0415(5) Uani 1.000000 1 . . .
H24 H 0.99164(11) 0.62749(10) 0.81124(14) 0.0498(5) Uiso 1.000000 1 R . .
C20 C 1.06093(11) 0.68245(9) 0.63038(15) 0.0406(4) Uani 1.000000 1 . . .
H20 H 1.05190(11) 0.71048(9) 0.58265(15) 0.0488(5) Uiso 1.000000 1 R . .
C6 C 0.56645(10) 0.67084(9) 0.71328(13) 0.0372(4) Uani 1.000000 1 . . .
H6 H 0.58680(10) 0.68715(9) 0.66104(13) 0.0446(5) Uiso 1.000000 1 R . .
C4 C 0.56362(13) 0.66147(10) 0.88402(14) 0.0438(5) Uani 1.000000 1 . . .
H4 H 0.58256(13) 0.67075(10) 0.94837(14) 0.0526(6) Uiso 1.000000 1 R . .
C23 C 1.08760(12) 0.60088(10) 0.76949(14) 0.0433(5) Uani 1.000000 1 . . .
H23 H 1.09699(12) 0.57322(10) 0.81782(14) 0.0520(6) Uiso 1.000000 1 R . .
C21 C 1.12099(11) 0.64723(9) 0.63086(16) 0.0413(4) Uani 1.000000 1 . . .
H21 H 1.15192(11) 0.65040(9) 0.58183(16) 0.0495(5) Uiso 1.000000 1 R . .
C12 C 0.72436(12) 0.83923(9) 0.96460(15) 0.0407(4) Uani 1.000000 1 . . .
H12a H 0.6841(5) 0.8426(4) 1.0039(8) 0.0610(6) Uiso 1.000000 1 GR . .
H12b H 0.7708(5) 0.8326(3) 1.0065(8) 0.0610(6) Uiso 1.000000 1 GR . .
H12c H 0.7282(9) 0.87362(14) 0.92828(15) 0.0610(6) Uiso 1.000000 1 GR . .
C16 C 0.82621(13) 0.80701(11) 0.57222(19) 0.0536(6) Uani 1.000000 1 . . .
H16a H 0.8481(6) 0.8067(7) 0.5122(5) 0.0804(9) Uiso 1.000000 1 GR . .
H16b H 0.7761(3) 0.7919(5) 0.5605(11) 0.0804(9) Uiso 1.000000 1 GR . .
H16c H 0.8244(9) 0.8452(2) 0.5958(6) 0.0804(9) Uiso 1.000000 1 GR . .
C18 C 0.94784(12) 0.71708(10) 0.88348(15) 0.0445(5) Uani 1.000000 1 . . .
H18a H 0.9277(8) 0.6805(4) 0.8962(4) 0.0667(7) Uiso 1.000000 1 GR . .
H18b H 1.00179(13) 0.7157(8) 0.8951(4) 0.0667(7) Uiso 1.000000 1 GR . .
H18c H 0.9299(9) 0.7446(4) 0.92623(15) 0.0667(7) Uiso 1.000000 1 GR . .
C9 C 0.73670(14) 0.68709(12) 0.7115(2) 0.0601(7) Uani 1.000000 1 . . .
H9a H 0.7114(9) 0.6519(3) 0.7194(10) 0.0901(11) Uiso 1.000000 1 GR . .
H9b H 0.7221(11) 0.7013(4) 0.6463(2) 0.0901(11) Uiso 1.000000 1 GR . .
H9c H 0.7901(2) 0.6811(7) 0.7219(10) 0.0901(11) Uiso 1.000000 1 GR . .
C29 C 0.3717(2) 0.5 0.0380(2) 0.0864(18) Uani 1.000000 2 S T P
H29 H 0.4161(2) 0.5 0.0097(2) 0.104(2) Uiso 1.000000 2 RS T P
C28 C 0.37694(19) 0.5 0.1377(2) 0.0862(18) Uani 1.000000 2 S T P
H28 H 0.42391(19) 0.5 0.1757(2) 0.103(2) Uiso 1.000000 2 RS T P
C26 C 0.2496(2) 0.5 0.0211(2) 0.0885(18) Uani 1.000000 2 S T P
H26 H 0.2038(2) 0.5 -0.0195(2) 0.106(2) Uiso 1.000000 2 RS T P
C27 C 0.2492(2) 0.5 0.1200(2) 0.092(2) Uani 1.000000 2 S T P
H27 H 0.2037(2) 0.5 0.1458(2) 0.110(2) Uiso 1.000000 2 RS T P
C32 C 0.2626(2) 0.47046(19) 0.4265(2) 0.0372(8) Uani 0.500000 1 . . .
C31 C 0.2606(2) 0.4701(2) 0.3279(2) 0.0396(9) Uani 0.500000 1 . . .
C34 C 0.3719(2) 0.5208(2) 0.3473(2) 0.0500(13) Uani 0.500000 1 . . .
C33 C 0.3680(2) 0.5205(2) 0.4450(3) 0.0508(13) Uani 0.500000 1 . . .
H33 H 0.4033(16) 0.5426(13) 0.482(2) 0.068(9) Uiso 1.000000 1 . . .
H31 H 0.2183(17) 0.4492(13) 0.279(2) 0.069(9) Uiso 1.000000 1 . . .
H32 H 0.2223(16) 0.4450(12) 0.455(2) 0.064(8) Uiso 1.000000 1 . . .
H34 H 0.4161(15) 0.5401(11) 0.301(2) 0.061(8) Uiso 1.000000 1 . . .


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
Zn2 Zn1 2.9134(3) . ?
Zn2 N2 2.0362(18) . ?
Zn2 O4 2.0532(14) 4_465 ?
Zn2 O4 2.0532(14) 1_455 ?
Zn2 O2 2.0415(14) . ?
Zn2 O2 2.0415(14) 4_565 ?
Zn1 N1 2.0311(19) 1_556 ?
Zn1 O1 1.9994(15) 4_565 ?
Zn1 O1 1.9994(15) . ?
Zn1 O3 2.0050(16) 4_465 ?
Zn1 O3 2.0050(16) 1_455 ?
N2 C32 1.371(4) 4_565 ?
N2 C32 1.371(4) . ?
N2 C33 1.287(4) 4_565 ?
N2 C33 1.287(4) . ?
O4 C25 1.249(2) . ?
O2 C1 1.250(2) . ?
N1 C29 1.294(4) . ?
N1 C26 1.297(4) . ?
O1 C1 1.253(2) . ?
N3 N4 1.370(2) . ?
N3 C5 1.413(2) . ?
N3 C8 1.373(2) . ?
N6 N5 1.375(2) . ?
N6 C19 1.411(2) . ?
N6 C17 1.377(2) . ?
N4 C11 1.319(2) . ?
N5 C15 1.332(3) . ?
O3 C25 1.248(3) . ?
C19 C24 1.388(3) . ?
C19 C20 1.398(2) . ?
C22 C25 1.500(3) . ?
C22 C23 1.391(3) . ?
C22 C21 1.387(3) . ?
C2 C7 1.389(2) . ?
C2 C3 1.394(3) . ?
C2 C1 1.495(3) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C10 1.510(3) . ?
C13 C14 1.510(3) . ?
C10 C11 1.418(2) . ?
C10 C8 1.374(3) . ?
C5 C6 1.391(3) . ?
C5 C4 1.395(3) . ?
C36 C30 1.483(3) . ?
C36 C28 1.355(4) . ?
C36 C27 1.376(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(3) . ?
C14 C15 1.406(3) . ?
C14 C17 1.364(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(3) . ?
C11 C12 1.492(3) . ?
C30 C31 1.434(4) . ?
C30 C31 1.434(4) 4_565 ?
C30 C34 1.337(4) . ?
C30 C34 1.337(4) 4_565 ?
C15 C16 1.499(3) . ?
C8 C9 1.499(3) . ?
C17 C18 1.500(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.389(4) . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9500 . ?
C32 C32 1.423(9) 4_565 ?
C32 C31 1.988(6) 4_565 ?
C32 C31 1.378(5) . ?
C32 C33 1.925(6) 4_565 ?
C32 H32 1.07(3) . ?
C31 C31 1.442(9) 4_565 ?
C31 C34 2.032(6) 4_565 ?
C31 H31 1.08(3) . ?
C34 C34 1.002(10) 4_565 ?
C34 C33 1.382(5) . ?
C34 C33 1.703(6) 4_565 ?
C34 H34 1.19(3) . ?
C33 C33 0.987(10) 4_565 ?
C33 H33 0.94(3) . ?

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
N2 Zn2 Zn1 179.52(6) . . ?
O4 Zn2 Zn1 81.20(4) 4_465 . ?
O4 Zn2 Zn1 81.20(4) 1_455 . ?
O4 Zn2 N2 99.14(6) 1_455 . ?
O4 Zn2 N2 99.14(6) 4_465 . ?
O4 Zn2 O4 87.52(9) 4_465 1_455 ?
O2 Zn2 Zn1 80.39(4) 4_565 . ?
O2 Zn2 Zn1 80.39(4) . . ?
O2 Zn2 N2 99.26(6) . . ?
O2 Zn2 N2 99.26(6) 4_565 . ?
O2 Zn2 O4 90.06(6) . 1_455 ?
O2 Zn2 O4 90.06(6) 4_565 4_465 ?
O2 Zn2 O4 161.59(6) . 4_465 ?
O2 Zn2 O4 161.59(6) 4_565 1_455 ?
O2 Zn2 O2 86.49(9) 4_565 . ?
N1 Zn1 Zn2 177.00(6) 1_556 . ?
O1 Zn1 Zn2 79.89(5) 4_565 . ?
O1 Zn1 Zn2 79.89(5) . . ?
O1 Zn1 N1 97.95(6) 4_565 1_556 ?
O1 Zn1 N1 97.95(6) . 1_556 ?
O1 Zn1 O1 86.31(12) 4_565 . ?
O3 Zn1 Zn2 78.94(5) 1_455 . ?
O3 Zn1 Zn2 78.94(5) 4_465 . ?
O3 Zn1 N1 103.24(6) 1_455 1_556 ?
O3 Zn1 N1 103.24(6) 4_465 1_556 ?
O3 Zn1 O1 90.90(10) 1_455 . ?
O3 Zn1 O1 90.90(10) 4_465 4_565 ?
O3 Zn1 O1 158.81(7) 1_455 4_565 ?
O3 Zn1 O1 158.81(7) 4_465 . ?
O3 Zn1 O3 84.16(14) 4_465 1_455 ?
C32 N2 Zn2 118.86(17) . . ?
C32 N2 Zn2 118.86(17) 4_565 . ?
C32 N2 C32 62.5(4) . 4_565 ?
C33 N2 Zn2 124.1(2) . . ?
C33 N2 Zn2 124.1(2) 4_565 . ?
C33 N2 C32 92.7(3) . 4_565 ?
C33 N2 C32 116.5(3) 4_565 4_565 ?
C33 N2 C32 92.7(3) 4_565 . ?
C33 N2 C32 116.5(3) . . ?
C33 N2 C33 45.1(5) 4_565 . ?
C25 O4 Zn2 124.26(14) . 1_655 ?
C1 O2 Zn2 125.79(12) . . ?
C29 N1 Zn1 121.34(19) . 1_554 ?
C26 N1 Zn1 121.17(19) . 1_554 ?
C26 N1 C29 117.5(2) . . ?
C1 O1 Zn1 128.51(14) . . ?
C5 N3 N4 118.32(15) . . ?
C8 N3 N4 112.06(16) . . ?
C8 N3 C5 129.60(17) . . ?
C19 N6 N5 119.20(15) . . ?
C17 N6 N5 111.37(16) . . ?
C17 N6 C19 129.19(17) . . ?
C11 N4 N3 104.60(15) . . ?
C15 N5 N6 104.54(16) . . ?
C25 O3 Zn1 129.83(14) . 1_655 ?
C24 C19 N6 120.16(16) . . ?
C20 C19 N6 120.43(18) . . ?
C20 C19 C24 119.40(17) . . ?
C23 C22 C25 118.77(18) . . ?
C21 C22 C25 122.46(17) . . ?
C21 C22 C23 118.78(17) . . ?
C3 C2 C7 118.84(17) . . ?
C1 C2 C7 121.42(16) . . ?
C1 C2 C3 119.72(16) . . ?
H13b C13 H13a 107.4 . . ?
C10 C13 H13a 108.24(12) . . ?
C10 C13 H13b 108.24(12) . . ?
C14 C13 H13a 108.24(13) . . ?
C14 C13 H13b 108.24(12) . . ?
C14 C13 C10 116.18(17) . . ?
C11 C10 C13 124.05(17) . . ?
C8 C10 C13 130.63(18) . . ?
C8 C10 C11 105.26(16) . . ?
C6 C5 N3 121.00(16) . . ?
C4 C5 N3 118.89(17) . . ?
C4 C5 C6 120.04(18) . . ?
C28 C36 C30 122.6(2) . . ?
C27 C36 C30 121.1(2) . . ?
C27 C36 C28 116.3(2) . . ?
H7 C7 C2 119.70(11) . . ?
C6 C7 C2 120.59(17) . . ?
C6 C7 H7 119.70(10) . . ?
O3 C25 O4 125.15(18) . . ?
C22 C25 O4 119.37(18) . . ?
C22 C25 O3 115.47(17) . . ?
C15 C14 C13 127.4(2) . . ?
C17 C14 C13 126.6(2) . . ?
C17 C14 C15 105.92(17) . . ?
H3 C3 C2 119.36(11) . . ?
C4 C3 C2 121.28(18) . . ?
C4 C3 H3 119.36(11) . . ?
C10 C11 N4 111.96(17) . . ?
C12 C11 N4 120.44(17) . . ?
C12 C11 C10 127.60(17) . . ?
O1 C1 O2 125.19(18) . . ?
C2 C1 O2 118.49(15) . . ?
C2 C1 O1 116.31(17) . . ?
C31 C30 C36 119.2(2) . . ?
C31 C30 C36 119.2(2) 4_565 . ?
C31 C30 C31 60.4(4) . 4_565 ?
C34 C30 C36 123.5(2) 4_565 . ?
C34 C30 C36 123.5(2) . . ?
C34 C30 C31 116.9(2) . . ?
C34 C30 C31 94.3(3) . 4_565 ?
C34 C30 C31 116.9(2) 4_565 4_565 ?
C34 C30 C31 94.3(3) 4_565 . ?
C34 C30 C34 44.0(5) 4_565 . ?
C14 C15 N5 111.67(18) . . ?
C16 C15 N5 119.8(2) . . ?
C16 C15 C14 128.54(19) . . ?
C10 C8 N3 106.08(17) . . ?
C9 C8 N3 121.81(19) . . ?
C9 C8 C10 131.84(19) . . ?
C14 C17 N6 106.48(17) . . ?
C18 C17 N6 125.11(18) . . ?
C18 C17 C14 128.38(17) . . ?
H24 C24 C19 119.98(10) . . ?
C23 C24 C19 120.04(17) . . ?
C23 C24 H24 119.98(12) . . ?
H20 C20 C19 120.11(12) . . ?
C21 C20 C19 119.78(19) . . ?
C21 C20 H20 120.11(12) . . ?
C7 C6 C5 119.86(17) . . ?
H6 C6 C5 120.07(11) . . ?
H6 C6 C7 120.07(10) . . ?
C3 C4 C5 119.35(18) . . ?
H4 C4 C5 120.32(11) . . ?
H4 C4 C3 120.32(11) . . ?
C24 C23 C22 121.01(19) . . ?
H23 C23 C22 119.50(12) . . ?
H23 C23 C24 119.50(12) . . ?
C20 C21 C22 120.69(17) . . ?
H21 C21 C22 119.65(10) . . ?
H21 C21 C20 119.65(12) . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H29 C29 N1 118.15(16) . . ?
C28 C29 N1 123.7(3) . . ?
C28 C29 H29 118.2(2) . . ?
C29 C28 C36 119.8(3) . . ?
H28 C28 C36 120.12(16) . . ?
H28 C28 C29 120.1(2) . . ?
H26 C26 N1 118.46(17) . . ?
C27 C26 N1 123.1(3) . . ?
C27 C26 H26 118.5(2) . . ?
C26 C27 C36 119.7(3) . . ?
H27 C27 C36 120.14(16) . . ?
H27 C27 C26 120.1(2) . . ?
C32 C32 N2 58.7(2) 4_565 4_565 ?
C31 C32 N2 89.4(2) 4_565 4_565 ?
C31 C32 N2 121.9(3) . 4_565 ?
C33 C32 N2 41.90(18) 4_565 4_565 ?
C33 C32 C31 86.5(2) 4_565 4_565 ?
C33 C32 C31 91.7(3) 4_565 . ?
H32 C32 N2 122.2(16) . 4_565 ?
H32 C32 C31 115.9(16) . . ?
H32 C32 C31 135.9(16) . 4_565 ?
H32 C32 C33 137.7(16) . 4_565 ?
C32 C31 C30 118.6(3) . 4_565 ?
C32 C31 C30 88.4(2) 4_565 4_565 ?
C31 C31 C30 59.8(2) 4_565 4_565 ?
C31 C31 C32 89.6(3) 4_565 . ?
C31 C31 C32 43.90(16) 4_565 4_565 ?
C34 C31 C30 41.00(17) 4_565 4_565 ?
C34 C31 C32 84.4(2) 4_565 4_565 ?
C34 C31 C32 88.4(3) 4_565 . ?
H31 C31 C30 117.7(16) . 4_565 ?
H31 C31 C32 123.8(16) . . ?
H31 C31 C32 135.9(17) . 4_565 ?
H31 C31 C34 138.9(16) . 4_565 ?
C31 C34 C30 44.7(2) 4_565 . ?
C34 C34 C30 68.0(2) 4_565 . ?
C34 C34 C31 96.2(2) 4_565 4_565 ?
C33 C34 C30 100.7(3) 4_565 . ?
C33 C34 C30 119.7(3) . . ?
C33 C34 C31 91.3(2) 4_565 4_565 ?
C33 C34 C31 87.1(3) . 4_565 ?
H34 C34 C30 108.4(14) . . ?
H34 C34 C31 128.7(14) . 4_565 ?
H34 C34 C33 131.7(14) . . ?
H34 C34 C33 140.0(14) . 4_565 ?
C32 C33 N2 45.4(2) 4_565 . ?
C34 C33 N2 104.0(3) 4_565 . ?
C34 C33 N2 125.2(3) . . ?
C34 C33 C32 96.1(3) 4_565 4_565 ?
C34 C33 C32 92.8(3) . 4_565 ?
C33 C33 N2 67.4(2) 4_565 . ?
C33 C33 C32 96.5(2) 4_565 4_565 ?
C33 C33 C34 90.3(3) 4_565 . ?
C33 C33 C34 54.3(2) 4_565 4_565 ?
H33 C33 N2 118.9(19) . . ?
H33 C33 C32 127.9(19) . 4_565 ?
H33 C33 C34 132.6(19) . 4_565 ?
H33 C33 C34 115.0(19) . . ?

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
Zn2 N2 C32 C32 -109.54(18) . . 4_565 . ?
Zn2 N2 C32 C32 109.54(18) . . . 4_565 ?
Zn2 N2 C32 C31 -142.7(2) . . 4_565 . ?
Zn2 N2 C32 C31 -178.0(3) . . 4_565 4_565 ?
Zn2 N2 C32 C31 142.7(2) . . . 4_565 ?
Zn2 N2 C32 C31 178.0(3) . . . . ?
Zn2 N2 C32 C33 -131.9(5) . . . 4_565 ?
Zn2 N2 C32 C33 131.9(5) . . 4_565 . ?
Zn2 N2 C33 C32 -128.0(5) . . . 4_565 ?
Zn2 N2 C33 C32 128.0(5) . . 4_565 . ?
Zn2 N2 C33 C34 -147.3(3) . . 4_565 . ?
Zn2 N2 C33 C34 179.7(4) . . . . ?
Zn2 N2 C33 C34 147.3(3) . . . 4_565 ?
Zn2 N2 C33 C34 -179.7(4) . . 4_565 4_565 ?
Zn2 N2 C33 C33 -106.4(3) . . 4_565 . ?
Zn2 N2 C33 C33 106.4(3) . . . 4_565 ?
Zn2 O4 C25 O3 10.2(2) 1_655 . . . ?
Zn2 O4 C25 O3 10.2(2) 4_665 . . . ?
Zn2 O4 C25 C22 -169.06(14) 4_665 . . . ?
Zn2 O4 C25 C22 -169.06(14) 1_655 . . . ?
Zn2 O2 C1 O1 -5.9(2) . . . . ?
Zn2 O2 C1 O1 -5.9(2) 4_565 . . . ?
Zn2 O2 C1 C2 173.23(15) 4_565 . . . ?
Zn2 O2 C1 C2 173.23(15) . . . . ?
Zn1 N1 C29 C28 180.0 1_554 . . . ?
Zn1 N1 C26 C27 180.0 1_554 . . . ?
Zn1 O1 C1 O2 6.0(2) . . . . ?
Zn1 O1 C1 O2 6.0(2) 4_565 . . . ?
Zn1 O1 C1 C2 -173.10(18) 4_565 . . . ?
Zn1 O1 C1 C2 -173.10(18) . . . . ?
Zn1 O3 C25 O4 -8.5(3) 4_665 . . . ?
Zn1 O3 C25 O4 -8.5(3) 1_655 . . . ?
Zn1 O3 C25 C22 170.8(2) 1_655 . . . ?
Zn1 O3 C25 C22 170.8(2) 4_665 . . . ?
N2 C32 C32 C31 127.8(2) . . 4_565 4_565 ?
N2 C32 C32 C31 -127.8(2) . 4_565 . . ?
N2 C32 C32 C31 -127.8(2) . 4_565 . 4_565 ?
N2 C32 C32 C31 127.8(2) . . 4_565 . ?
N2 C32 C32 C33 -36.2(3) . 4_565 . 4_565 ?
N2 C32 C32 C33 36.2(3) . . 4_565 . ?
N2 C32 C31 C30 -2.1(5) . 4_565 4_565 . ?
N2 C32 C31 C30 2.1(5) . . . 4_565 ?
N2 C32 C31 C32 52.7(4) . 4_565 4_565 . ?
N2 C32 C31 C32 -52.7(4) . . . 4_565 ?
N2 C32 C31 C31 -52.7(4) . . . 4_565 ?
N2 C32 C31 C31 52.7(4) . 4_565 4_565 . ?
N2 C32 C31 C34 -31.1(4) . 4_565 4_565 . ?
N2 C32 C31 C34 31.1(4) . . . 4_565 ?
N2 C33 C34 C30 2.0(6) 4_565 . . . ?
N2 C33 C34 C30 2.0(6) . . . . ?
N2 C33 C34 C31 34.0(5) . . . 4_565 ?
N2 C33 C34 C31 -34.0(5) . 4_565 4_565 . ?
N2 C33 C34 C34 62.2(5) . 4_565 4_565 . ?
N2 C33 C34 C34 -62.2(5) . . . 4_565 ?
N2 C33 C34 C33 62.2(6) . 4_565 4_565 . ?
N2 C33 C34 C33 -62.2(6) . . . 4_565 ?
N2 C33 C33 C32 35.6(3) . . 4_565 . ?
N2 C33 C33 C32 -35.6(3) . 4_565 . 4_565 ?
N2 C33 C33 C34 -128.5(3) . 4_565 . 4_565 ?
N2 C33 C33 C34 128.5(3) . . 4_565 . ?
N2 C33 C33 C34 -128.5(3) . 4_565 . . ?
N2 C33 C33 C34 128.5(3) . . 4_565 4_565 ?
O4 C25 C22 C23 150.2(2) . . . . ?
O4 C25 C22 C21 -30.1(2) . . . . ?
O2 C1 C2 C7 4.9(2) . . . . ?
O2 C1 C2 C3 -176.8(2) . . . . ?
N1 C29 C28 C36 0.0 . . . . ?
N1 C26 C27 C36 0.0 . . . . ?
O1 C1 C2 C7 -176.0(2) . . . . ?
O1 C1 C2 C3 2.4(2) . . . . ?
N3 N4 C11 C10 -0.80(17) . . . . ?
N3 N4 C11 C12 179.85(14) . . . . ?
N3 C5 C6 C7 -179.0(2) . . . . ?
N3 C5 C4 C3 177.8(2) . . . . ?
N3 C8 C10 C13 -175.62(16) . . . . ?
N3 C8 C10 C11 1.46(18) . . . . ?
N6 N5 C15 C14 0.53(17) . . . . ?
N6 N5 C15 C16 179.70(17) . . . . ?
N6 C19 C24 C23 -174.9(2) . . . . ?
N6 C19 C20 C21 177.9(2) . . . . ?
N6 C17 C14 C13 179.63(14) . . . . ?
N6 C17 C14 C15 -1.13(18) . . . . ?
N4 C11 C10 C13 176.91(17) . . . . ?
N4 C11 C10 C8 -0.42(18) . . . . ?
N5 C15 C14 C13 179.61(16) . . . . ?
N5 C15 C14 C17 0.4(2) . . . . ?
O3 C25 C22 C23 -29.0(3) . . . . ?
O3 C25 C22 C21 150.6(2) . . . . ?
C19 C24 C23 C22 -3.7(3) . . . . ?
C19 C20 C21 C22 -2.3(3) . . . . ?
C2 C7 C6 C5 1.8(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C13 C10 C11 C12 -3.8(3) . . . . ?
C13 C10 C8 C9 10.4(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C13 C14 C17 C18 -2.4(3) . . . . ?
C36 C30 C31 C32 -179.9(3) . . . . ?
C36 C30 C31 C32 179.9(3) . . 4_565 4_565 ?
C36 C30 C31 C32 144.1(3) . . 4_565 . ?
C36 C30 C31 C32 -144.1(3) . . . 4_565 ?
C36 C30 C31 C31 109.0(2) . . 4_565 . ?
C36 C30 C31 C31 -109.0(2) . . . 4_565 ?
C36 C30 C31 C34 132.5(5) . . . 4_565 ?
C36 C30 C31 C34 -132.5(5) . . 4_565 . ?
C36 C30 C34 C31 -129.5(5) . . 4_565 . ?
C36 C30 C34 C31 129.5(5) . . . 4_565 ?
C36 C30 C34 C34 105.5(2) . . 4_565 . ?
C36 C30 C34 C34 -105.5(2) . . . 4_565 ?
C36 C30 C34 C33 149.7(3) . . 4_565 . ?
C36 C30 C34 C33 -178.2(4) . . 4_565 4_565 ?
C36 C30 C34 C33 178.2(4) . . . . ?
C36 C30 C34 C33 -149.7(3) . . . 4_565 ?
C30 C31 C32 C32 -54.8(4) . 4_565 4_565 . ?
C30 C31 C32 C32 54.8(4) . . . 4_565 ?
C30 C31 C32 C31 -54.8(4) . 4_565 4_565 . ?
C30 C31 C32 C31 54.8(4) . . . 4_565 ?
C30 C31 C32 C33 28.7(4) . 4_565 4_565 . ?
C30 C31 C32 C33 -28.7(4) . . . 4_565 ?
C30 C31 C31 C32 123.9(2) . 4_565 . . ?
C30 C31 C31 C32 123.9(2) . 4_565 . 4_565 ?
C30 C31 C31 C32 -123.9(2) . . 4_565 . ?
C30 C31 C31 C32 -123.9(2) . . 4_565 4_565 ?
C30 C31 C31 C34 -35.4(3) . . 4_565 . ?
C30 C31 C31 C34 35.4(3) . 4_565 . 4_565 ?
C30 C34 C34 C31 35.4(3) . 4_565 . 4_565 ?
C30 C34 C34 C31 -35.4(3) . . 4_565 . ?
C30 C34 C34 C33 122.5(3) . 4_565 . . ?
C30 C34 C34 C33 -122.5(3) . . 4_565 4_565 ?
C30 C34 C34 C33 -122.5(3) . . 4_565 . ?
C30 C34 C34 C33 122.5(3) . 4_565 . 4_565 ?
C30 C34 C33 C32 32.3(4) . 4_565 4_565 . ?
C30 C34 C33 C32 -32.3(4) . . . 4_565 ?
C30 C34 C33 C34 64.2(6) . . . 4_565 ?
C30 C34 C33 C34 -64.2(6) . 4_565 4_565 . ?
C30 C34 C33 C33 64.2(4) . . . 4_565 ?
C30 C34 C33 C33 -64.2(4) . 4_565 4_565 . ?
C32 C32 C31 C31 -0.00(3) . 4_565 4_565 . ?
C32 C32 C31 C34 -83.8(2) . 4_565 4_565 . ?
C32 C31 C32 C31 0.0(4) . 4_565 4_565 . ?
C32 C31 C32 C33 83.5(2) . 4_565 4_565 . ?
C32 C31 C31 C32 0.0(5) . . 4_565 4_565 ?
C32 C31 C31 C32 0.0(5) . 4_565 . 4_565 ?
C32 C31 C31 C34 88.4(3) . . 4_565 . ?
C32 C31 C31 C34 -88.4(3) . 4_565 . 4_565 ?
C32 C33 C34 C31 0.3(3) . 4_565 4_565 . ?
C32 C33 C34 C34 96.5(2) . 4_565 4_565 . ?
C32 C33 C34 C33 96.5(8) . 4_565 4_565 . ?
C32 C33 C33 C32 0.0(3) . 4_565 . 4_565 ?
C32 C33 C33 C34 -92.8(3) . 4_565 . 4_565 ?
C32 C33 C33 C34 -92.8(3) . 4_565 . . ?
C31 C34 C34 C31 0.0(3) . 4_565 . 4_565 ?
C31 C34 C34 C33 87.1(3) . 4_565 . 4_565 ?
C31 C34 C34 C33 87.1(3) . 4_565 . . ?
C31 C34 C33 C34 -96.2(7) . 4_565 4_565 . ?
C31 C34 C33 C33 -96.24(19) . 4_565 4_565 . ?
C34 C34 C33 C33 -0.00(8) . 4_565 4_565 . ?
C34 C33 C34 C33 0.0(7) . 4_565 4_565 . ?
C34 C33 C33 C34 0.0(5) . 4_565 . 4_565 ?
C34 C33 C33 C34 0.0(5) . . 4_565 4_565 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 234 electrons were
found in a volume of 1018Å^3 in 2 voids per unit cell.
This is consistent with the presence of 
1[C3H7NO], 1[H2O] per Formula Unit 
which account for 400 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 0.000 0.190 0.500 12.6 1.4 '2 DMF'
2 0.000 0.500 -0.126 483.1 114.5 '4 H2O'
3 0.000 0.810 0.500 12.6 1.4 '2 DMF'
4 0.500 0.000 -0.014 483.1 114.5 '4 H2O'
5 0.500 0.310 0.500 12.6 1.4 '2 DMF'
6 0.500 0.690 0.500 12.6 1.4 '2 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.795

# start Validation Reply Form
_vrf_PLAT242_20201002_ZnH2LBPY   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check  
RESPONSE: This is due to the thermal vibration and disorder
of the neighbouring carbon atoms.
;
