# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

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

data_1-h
_database_code_depnum_ccdc_archive 'CCDC 2086265'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 N5, 0.5(C3 H6 O), Cl'
_chemical_formula_sum            'C22.50 H25 Cl N5 O0.50'
_chemical_formula_weight         408.92
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C180 H200 Cl8 N40 O4'
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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   35.1476(7)
_cell_length_b                   7.20907(13)
_cell_length_c                   16.4888(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4177.95(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5318
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      73.5410
_cell_measurement_theta_min      5.0420
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10775
_diffrn_reflns_point_group_measured_fraction_full 0.784
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.872
_diffrn_reflns_theta_min         3.676
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   30.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega  -64.00  -25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega -109.00  -49.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -37.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -72.00  -13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega   42.00  121.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -45.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega  140.00  173.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775   45.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   89.00  174.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775   45.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   45.00  111.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -30.0000  120.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0043035000
_diffrn_orient_matrix_UB_12      -0.1287939000
_diffrn_orient_matrix_UB_13      0.0740034000
_diffrn_orient_matrix_UB_21      0.0359582000
_diffrn_orient_matrix_UB_22      -0.0859685000
_diffrn_orient_matrix_UB_23      -0.0380435000
_diffrn_orient_matrix_UB_31      0.0247000000
_diffrn_orient_matrix_UB_32      0.1472870000
_diffrn_orient_matrix_UB_33      0.0424690000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.492
_reflns_Friedel_fraction_full    0.551
_reflns_Friedel_fraction_max     0.517
_reflns_number_gt                5835
_reflns_number_total             6378
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    ?
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1751 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6378
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+0.1976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), N3(H3), C3(H3A), C4(H4), N5(H5), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), N6(H6),
 N8(H8), N10(H10A), C23(H23), C24(H24), C25(H25), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C36(H36A,H36B,
 H36C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C)
;
_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
N1 N 0.46903(8) 0.3644(3) 0.61599(16) 0.0222(5) Uani 1 1 d . . . . .
H1 H 0.4502 0.3383 0.5848 0.027 Uiso 1 1 calc R . . . .
C1 C 0.46118(10) 0.4506(4) 0.68673(19) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.39746(8) 0.4499(3) 0.65012(16) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.49177(10) 0.4959(5) 0.7369(2) 0.0292(7) Uani 1 1 d . . . . .
H2 H 0.4876 0.5581 0.7855 0.035 Uiso 1 1 calc R . . . .
N3 N 0.36042(8) 0.4863(4) 0.66098(16) 0.0245(5) Uani 1 1 d . . . . .
H3 H 0.3530 0.5363 0.7056 0.029 Uiso 1 1 calc R . . . .
C3 C 0.52810(10) 0.4478(5) 0.7140(2) 0.0306(7) Uani 1 1 d . . . . .
H3A H 0.5484 0.4761 0.7479 0.037 Uiso 1 1 calc R . . . .
N4 N 0.47763(8) 0.2356(3) 0.46618(16) 0.0224(5) Uani 1 1 d . . . . .
C4 C 0.53483(10) 0.3576(5) 0.6410(2) 0.0280(7) Uani 1 1 d . . . . .
H4 H 0.5595 0.3255 0.6261 0.034 Uiso 1 1 calc R . . . .
N5 N 0.47875(8) 0.1584(4) 0.39223(16) 0.0230(5) Uani 1 1 d . . . . .
H5 H 0.4984 0.0966 0.3769 0.028 Uiso 1 1 calc R . . . .
C5 C 0.50427(9) 0.3156(4) 0.59011(19) 0.0235(6) Uani 1 1 d . . . . .
C6 C 0.42165(10) 0.4951(4) 0.70595(19) 0.0239(6) Uani 1 1 d . . . . .
C7 C 0.41346(10) 0.5859(5) 0.7855(2) 0.0309(7) Uani 1 1 d . . . . .
H7A H 0.4256 0.7051 0.7873 0.046 Uiso 1 1 calc GR . . . .
H7B H 0.4231 0.5098 0.8287 0.046 Uiso 1 1 calc GR . . . .
H7C H 0.3865 0.6010 0.7917 0.046 Uiso 1 1 calc GR . . . .
C8 C 0.33383(9) 0.4446(4) 0.60112(19) 0.0224(6) Uani 1 1 d . . . . .
C9 C 0.29582(10) 0.4893(4) 0.6163(2) 0.0266(7) Uani 1 1 d . . . . .
H9 H 0.2890 0.5458 0.6649 0.032 Uiso 1 1 calc R . . . .
C10 C 0.26822(10) 0.4495(5) 0.5589(2) 0.0296(7) Uani 1 1 d . . . . .
H10 H 0.2430 0.4790 0.5696 0.036 Uiso 1 1 calc R . . . .
C11 C 0.27772(10) 0.3659(5) 0.4856(2) 0.0311(7) Uani 1 1 d . . . . .
H11 H 0.2592 0.3401 0.4470 0.037 Uiso 1 1 calc R . . . .
C12 C 0.31550(10) 0.3221(5) 0.4715(2) 0.0304(7) Uani 1 1 d . . . . .
H12 H 0.3222 0.2661 0.4227 0.036 Uiso 1 1 calc R . . . .
C13 C 0.34340(10) 0.3594(4) 0.5279(2) 0.0269(6) Uani 1 1 d . . . . .
H13 H 0.3686 0.3278 0.5173 0.032 Uiso 1 1 calc R . . . .
C14 C 0.50817(10) 0.2303(4) 0.51028(19) 0.0243(6) Uani 1 1 d . . . . .
C15 C 0.54526(10) 0.1466(5) 0.4848(2) 0.0314(7) Uani 1 1 d . . . . .
H15A H 0.5414 0.0194 0.4697 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.5630 0.1527 0.5290 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.5552 0.2140 0.4393 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.44760(9) 0.1794(4) 0.34026(18) 0.0214(6) Uani 1 1 d . . . . .
C17 C 0.41658(9) 0.2900(4) 0.3603(2) 0.0248(6) Uani 1 1 d . . . . .
H17 H 0.4152 0.3456 0.4111 0.030 Uiso 1 1 calc R . . . .
C18 C 0.38768(9) 0.3173(4) 0.3045(2) 0.0287(7) Uani 1 1 d . . . . .
H18 H 0.3669 0.3907 0.3182 0.034 Uiso 1 1 calc R . . . .
C19 C 0.38939(10) 0.2360(5) 0.2280(2) 0.0307(7) Uani 1 1 d . . . . .
H19 H 0.3704 0.2578 0.1900 0.037 Uiso 1 1 calc R . . . .
C20 C 0.41985(11) 0.1221(5) 0.2094(2) 0.0313(7) Uani 1 1 d . . . . .
H20 H 0.4209 0.0652 0.1589 0.038 Uiso 1 1 calc R . . . .
C21 C 0.44896(10) 0.0910(4) 0.2647(2) 0.0256(6) Uani 1 1 d . . . . .
H21 H 0.4691 0.0125 0.2517 0.031 Uiso 1 1 calc R . . . .
N6 N 0.28483(7) 0.9845(3) 0.62903(16) 0.0218(5) Uani 1 1 d . . . . .
H6 H 0.3011 0.9392 0.5955 0.026 Uiso 1 1 calc R . . . .
N7 N 0.26670(8) 0.8679(3) 0.48151(16) 0.0227(5) Uani 1 1 d . . . . .
N8 N 0.26040(8) 0.7876(4) 0.40991(16) 0.0253(6) Uani 1 1 d . . . . .
H8 H 0.2379 0.7502 0.3973 0.030 Uiso 1 1 calc R . . . .
N9 N 0.35888(8) 0.9787(3) 0.65334(16) 0.0228(5) Uani 1 1 d . . . . .
N10 N 0.39658(8) 0.9643(4) 0.65990(17) 0.0253(6) Uani 1 1 d . . . . .
H10A H 0.4078 1.0010 0.7034 0.030 Uiso 1 1 calc R . . . .
C22 C 0.24747(9) 0.9795(4) 0.60733(19) 0.0227(6) Uani 1 1 d . . . . .
C23 C 0.22148(9) 1.0536(4) 0.6619(2) 0.0254(6) Uani 1 1 d . . . . .
H23 H 0.1956 1.0525 0.6499 0.031 Uiso 1 1 calc R . . . .
C24 C 0.23404(10) 1.1291(4) 0.7342(2) 0.0270(7) Uani 1 1 d . . . . .
H24 H 0.2165 1.1795 0.7702 0.032 Uiso 1 1 calc R . . . .
C25 C 0.27236(10) 1.1307(4) 0.7537(2) 0.0268(7) Uani 1 1 d . . . . .
H25 H 0.2806 1.1816 0.8024 0.032 Uiso 1 1 calc R . . . .
C26 C 0.29830(9) 1.0553(4) 0.69948(19) 0.0217(6) Uani 1 1 d . . . . .
C27 C 0.23791(9) 0.8962(4) 0.5296(2) 0.0241(6) Uani 1 1 d . . . . .
C28 C 0.19759(10) 0.8460(5) 0.5096(2) 0.0329(8) Uani 1 1 d . . . . .
H28A H 0.1888 0.9219 0.4657 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.1818 0.8661 0.5564 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.1964 0.7178 0.4941 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.29067(9) 0.7644(4) 0.35517(19) 0.0234(6) Uani 1 1 d . . . . .
C30 C 0.32536(10) 0.8538(4) 0.3662(2) 0.0283(7) Uani 1 1 d . . . . .
H30 H 0.3296 0.9257 0.4122 0.034 Uiso 1 1 calc R . . . .
C31 C 0.35377(10) 0.8346(5) 0.3078(2) 0.0308(7) Uani 1 1 d . . . . .
H31 H 0.3771 0.8931 0.3153 0.037 Uiso 1 1 calc R . . . .
C32 C 0.34763(11) 0.7295(5) 0.2386(2) 0.0329(7) Uani 1 1 d . . . . .
H32 H 0.3664 0.7204 0.1990 0.040 Uiso 1 1 calc R . . . .
C33 C 0.31328(11) 0.6381(5) 0.2294(2) 0.0333(8) Uani 1 1 d . . . . .
H33 H 0.3093 0.5646 0.1838 0.040 Uiso 1 1 calc R . . . .
C34 C 0.28478(10) 0.6543(4) 0.2868(2) 0.0279(7) Uani 1 1 d . . . . .
H34 H 0.2618 0.5921 0.2798 0.034 Uiso 1 1 calc R . . . .
C35 C 0.33947(10) 1.0458(4) 0.71357(19) 0.0238(6) Uani 1 1 d . . . . .
C36 C 0.35494(10) 1.1070(5) 0.7939(2) 0.0325(7) Uani 1 1 d . . . . .
H36A H 0.3489 1.0159 0.8344 0.049 Uiso 1 1 calc GR . . . .
H36B H 0.3438 1.2237 0.8086 0.049 Uiso 1 1 calc GR . . . .
H36C H 0.3821 1.1206 0.7901 0.049 Uiso 1 1 calc GR . . . .
C37 C 0.41810(10) 0.8896(4) 0.5962(2) 0.0235(6) Uani 1 1 d . . . . .
C38 C 0.45730(10) 0.8729(4) 0.6081(2) 0.0296(7) Uani 1 1 d . . . . .
H38 H 0.4683 0.9136 0.6562 0.036 Uiso 1 1 calc R . . . .
C39 C 0.47980(10) 0.7956(5) 0.5480(2) 0.0342(8) Uani 1 1 d . . . . .
H39 H 0.5059 0.7836 0.5564 0.041 Uiso 1 1 calc R . . . .
C40 C 0.46410(12) 0.7360(5) 0.4756(2) 0.0394(9) Uani 1 1 d . . . . .
H40 H 0.4794 0.6863 0.4350 0.047 Uiso 1 1 calc R . . . .
C41 C 0.42504(12) 0.7519(5) 0.4647(2) 0.0365(8) Uani 1 1 d . . . . .
H41 H 0.4142 0.7108 0.4165 0.044 Uiso 1 1 calc R . . . .
C42 C 0.40183(10) 0.8281(4) 0.5243(2) 0.0301(7) Uani 1 1 d . . . . .
H42 H 0.3757 0.8377 0.5162 0.036 Uiso 1 1 calc R . . . .
O1 O 0.12105(8) 0.5853(4) 0.55536(19) 0.0471(7) Uani 1 1 d . . . . .
C43 C 0.15766(14) 0.3313(6) 0.5099(3) 0.0509(11) Uani 1 1 d . . . . .
H43A H 0.1691 0.3665 0.4592 0.076 Uiso 1 1 calc GR . . . .
H43B H 0.1526 0.2005 0.5096 0.076 Uiso 1 1 calc GR . . . .
H43C H 0.1747 0.3604 0.5535 0.076 Uiso 1 1 calc GR . . . .
C44 C 0.12147(12) 0.4344(5) 0.5211(2) 0.0372(8) Uani 1 1 d . . . . .
C45 C 0.08579(13) 0.3473(6) 0.4900(3) 0.0435(9) Uani 1 1 d . . . . .
H45A H 0.0782 0.2490 0.5257 0.065 Uiso 1 1 calc GR . . . .
H45B H 0.0902 0.2979 0.4367 0.065 Uiso 1 1 calc GR . . . .
H45C H 0.0660 0.4390 0.4874 0.065 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.18678(3) 0.59116(15) 0.32828(5) 0.0417(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54365(2) -0.08776(11) 0.30404(5) 0.03068(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.8600 . ?
N1 C1 1.350(4) . ?
N1 C5 1.356(4) . ?
C1 C2 1.395(5) . ?
C1 C6 1.461(5) . ?
N2 N3 1.340(4) . ?
N2 C6 1.295(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(5) . ?
N3 H3 0.8600 . ?
N3 C8 1.392(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.389(5) . ?
N4 N5 1.341(4) . ?
N4 C14 1.297(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(5) . ?
N5 H5 0.8600 . ?
N5 C16 1.399(4) . ?
C5 C14 1.459(5) . ?
C6 C7 1.494(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.397(5) . ?
C8 C13 1.395(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.496(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.390(4) . ?
C16 C21 1.400(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(5) . ?
C21 H21 0.9300 . ?
N6 H6 0.8600 . ?
N6 C22 1.362(4) . ?
N6 C26 1.354(4) . ?
N7 N8 1.333(4) . ?
N7 C27 1.301(4) . ?
N8 H8 0.8600 . ?
N8 C29 1.405(4) . ?
N9 N10 1.333(4) . ?
N9 C35 1.299(4) . ?
N10 H10A 0.8600 . ?
N10 C37 1.403(4) . ?
C22 C23 1.389(5) . ?
C22 C27 1.455(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(5) . ?
C26 C35 1.467(5) . ?
C27 C28 1.499(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.391(5) . ?
C29 C34 1.395(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.498(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.397(5) . ?
C37 C42 1.388(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.391(5) . ?
C42 H42 0.9300 . ?
O1 C44 1.227(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.485(6) . ?
C44 C45 1.493(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
C1 N1 H1 117.4 . . ?
C1 N1 C5 125.3(3) . . ?
C5 N1 H1 117.4 . . ?
N1 C1 C2 117.5(3) . . ?
N1 C1 C6 118.9(3) . . ?
C2 C1 C6 123.6(3) . . ?
C6 N2 N3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
N2 N3 H3 119.5 . . ?
N2 N3 C8 121.0(3) . . ?
C8 N3 H3 119.5 . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3A 119.6 . . ?
C14 N4 N5 118.2(3) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
N4 N5 H5 120.4 . . ?
N4 N5 C16 119.3(3) . . ?
C16 N5 H5 120.4 . . ?
N1 C5 C4 117.2(3) . . ?
N1 C5 C14 118.6(3) . . ?
C4 C5 C14 124.1(3) . . ?
C1 C6 C7 118.0(3) . . ?
N2 C6 C1 114.5(3) . . ?
N2 C6 C7 127.5(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 117.7(3) . . ?
N3 C8 C13 123.1(3) . . ?
C13 C8 C9 119.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
N4 C14 C5 114.5(3) . . ?
N4 C14 C15 125.1(3) . . ?
C5 C14 C15 120.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C21 118.0(3) . . ?
C17 C16 N5 122.0(3) . . ?
C17 C16 C21 120.0(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C22 N6 H6 117.5 . . ?
C26 N6 H6 117.5 . . ?
C26 N6 C22 124.9(3) . . ?
C27 N7 N8 118.6(3) . . ?
N7 N8 H8 120.2 . . ?
N7 N8 C29 119.6(3) . . ?
C29 N8 H8 120.2 . . ?
C35 N9 N10 119.3(3) . . ?
N9 N10 H10A 119.8 . . ?
N9 N10 C37 120.3(3) . . ?
C37 N10 H10A 119.8 . . ?
N6 C22 C23 117.0(3) . . ?
N6 C22 C27 117.7(3) . . ?
C23 C22 C27 125.3(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.1(3) . . ?
C26 C25 H25 120.4 . . ?
N6 C26 C25 118.1(3) . . ?
N6 C26 C35 117.6(3) . . ?
C25 C26 C35 124.4(3) . . ?
N7 C27 C22 115.0(3) . . ?
N7 C27 C28 124.3(3) . . ?
C22 C27 C28 120.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N8 121.6(3) . . ?
C30 C29 C34 120.0(3) . . ?
C34 C29 N8 118.3(3) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 H34 120.2 . . ?
C33 C34 C29 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
N9 C35 C26 114.5(3) . . ?
N9 C35 C36 126.5(3) . . ?
C26 C35 C36 119.0(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N10 117.3(3) . . ?
C42 C37 N10 122.7(3) . . ?
C42 C37 C38 119.9(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.7(3) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.4(4) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 119.2(3) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
O1 C44 C43 120.8(4) . . ?
O1 C44 C45 121.4(4) . . ?
C43 C44 C45 117.8(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.6(5) . . . . ?
N1 C1 C6 N2 -1.8(4) . . . . ?
N1 C1 C6 C7 178.4(3) . . . . ?
N1 C5 C14 N4 10.2(4) . . . . ?
N1 C5 C14 C15 -170.1(3) . . . . ?
C1 N1 C5 C4 0.2(4) . . . . ?
C1 N1 C5 C14 -177.3(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
N2 N3 C8 C9 -179.0(3) . . . . ?
N2 N3 C8 C13 1.7(4) . . . . ?
C2 C1 C6 N2 176.8(3) . . . . ?
C2 C1 C6 C7 -3.0(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
N3 N2 C6 C1 -179.2(3) . . . . ?
N3 N2 C6 C7 0.6(5) . . . . ?
N3 C8 C9 C10 -179.5(3) . . . . ?
N3 C8 C13 C12 179.9(3) . . . . ?
C3 C4 C5 N1 -0.8(5) . . . . ?
C3 C4 C5 C14 176.6(3) . . . . ?
N4 N5 C16 C17 5.1(4) . . . . ?
N4 N5 C16 C21 -177.5(3) . . . . ?
C4 C5 C14 N4 -167.1(3) . . . . ?
C4 C5 C14 C15 12.6(5) . . . . ?
N5 N4 C14 C5 -179.3(3) . . . . ?
N5 N4 C14 C15 1.0(5) . . . . ?
N5 C16 C17 C18 175.3(3) . . . . ?
N5 C16 C21 C20 -174.7(3) . . . . ?
C5 N1 C1 C2 1.0(4) . . . . ?
C5 N1 C1 C6 179.7(3) . . . . ?
C6 C1 C2 C3 179.8(3) . . . . ?
C6 N2 N3 C8 178.1(3) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C8 C13 C12 0.6(5) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C8 -0.5(5) . . . . ?
C13 C8 C9 C10 -0.2(5) . . . . ?
C14 N4 N5 C16 -173.3(3) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C16 C21 C20 2.8(5) . . . . ?
C17 C18 C19 C20 2.1(5) . . . . ?
C18 C19 C20 C21 -1.4(5) . . . . ?
C19 C20 C21 C16 -1.0(5) . . . . ?
C21 C16 C17 C18 -2.1(4) . . . . ?
N6 C22 C23 C24 0.5(4) . . . . ?
N6 C22 C27 N7 -13.1(4) . . . . ?
N6 C22 C27 C28 165.9(3) . . . . ?
N6 C26 C35 N9 3.9(4) . . . . ?
N6 C26 C35 C36 -174.5(3) . . . . ?
N7 N8 C29 C30 -12.6(4) . . . . ?
N7 N8 C29 C34 169.8(3) . . . . ?
N8 N7 C27 C22 178.3(3) . . . . ?
N8 N7 C27 C28 -0.6(5) . . . . ?
N8 C29 C30 C31 -176.4(3) . . . . ?
N8 C29 C34 C33 176.1(3) . . . . ?
N9 N10 C37 C38 -178.0(3) . . . . ?
N9 N10 C37 C42 0.1(4) . . . . ?
N10 N9 C35 C26 179.9(3) . . . . ?
N10 N9 C35 C36 -1.8(5) . . . . ?
N10 C37 C38 C39 178.3(3) . . . . ?
N10 C37 C42 C41 -178.6(3) . . . . ?
C22 N6 C26 C25 -0.7(4) . . . . ?
C22 N6 C26 C35 178.8(3) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C22 C27 N7 167.5(3) . . . . ?
C23 C22 C27 C28 -13.6(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 N6 0.6(4) . . . . ?
C24 C25 C26 C35 -178.9(3) . . . . ?
C25 C26 C35 N9 -176.6(3) . . . . ?
C25 C26 C35 C36 5.0(5) . . . . ?
C26 N6 C22 C23 0.2(4) . . . . ?
C26 N6 C22 C27 -179.3(3) . . . . ?
C27 N7 N8 C29 176.6(3) . . . . ?
C27 C22 C23 C24 179.9(3) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C30 C29 C34 C33 -1.5(5) . . . . ?
C30 C31 C32 C33 -2.1(5) . . . . ?
C31 C32 C33 C34 1.8(5) . . . . ?
C32 C33 C34 C29 0.0(5) . . . . ?
C34 C29 C30 C31 1.1(5) . . . . ?
C35 N9 N10 C37 179.0(3) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C38 C37 C42 C41 -0.6(5) . . . . ?
C38 C39 C40 C41 -1.2(5) . . . . ?
C39 C40 C41 C42 0.8(5) . . . . ?
C40 C41 C42 C37 0.1(5) . . . . ?
C42 C37 C38 C39 0.3(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
5 2 9 0.0140 4.9835 2.0053 8.9997 0.4292 -0.3356 0.8007
-21 0 4 0.0347 -20.9967 -0.0043 4.0004 0.2062 -0.9068 -0.3494
22 1 -3 0.0059 21.9912 1.0049 -3.0021 -0.2570 0.8186 0.5637
1 -4 -3 0.0309 1.0200 -4.0004 -2.9924 0.2982 0.4944 -0.6911
-4 4 4 0.0395 -4.0198 4.0000 3.9927 -0.2370 -0.6403 0.6594
-19 -1 -6 0.0183 -18.9861 -1.0082 -6.0015 -0.3960 -0.3677 -0.8723
10 -2 9 0.0308 10.0004 -1.9925 9.0088 0.9663 0.1882 0.3361
2 3 -8 0.0386 1.9910 2.9963 -8.0098 -0.9701 0.1187 0.1503
-18 2 5 0.0279 -18.0073 1.9967 4.9966 0.0351 -1.0093 0.0615
-15 -2 6 0.0396 -14.9905 -2.0013 6.0060 0.6377 -0.5955 -0.4100
10 -2 -8 0.0073 10.0116 -2.0004 -7.9984 -0.2912 0.8363 -0.3870

_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_yy10_cu
_database_code_depnum_ccdc_archive 'CCDC 2086272'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 N5 O2, Cl O4'
_chemical_formula_sum            'C23 H26 Cl N5 O6'
_chemical_formula_weight         503.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C184 H208 Cl8 N40 O48'
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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   13.6704(6)
_cell_length_b                   17.4161(8)
_cell_length_c                   19.5839(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4662.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1134
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      71.9030
_cell_measurement_theta_min      4.6670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.53434
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2767
_diffrn_reflns_point_group_measured_fraction_full 0.677
_diffrn_reflns_point_group_measured_fraction_max 0.655
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.458
_diffrn_reflns_theta_min         4.691
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00  -19.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   27.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   19.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega   91.00  128.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -61.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega   45.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -61.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00  142.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -15.0000  -90.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0985036000
_diffrn_orient_matrix_UB_12      0.0307703000
_diffrn_orient_matrix_UB_13      0.0267146000
_diffrn_orient_matrix_UB_21      -0.0270759000
_diffrn_orient_matrix_UB_22      0.0809737000
_diffrn_orient_matrix_UB_23      -0.0252688000
_diffrn_orient_matrix_UB_31      -0.0475623000
_diffrn_orient_matrix_UB_32      0.0176864000
_diffrn_orient_matrix_UB_33      0.0696104000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.297
_reflns_Friedel_fraction_full    0.334
_reflns_Friedel_fraction_max     0.310
_reflns_number_gt                1433
_reflns_number_total             1544
_reflns_odcompleteness_completeness 93.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.680
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 297 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1544
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²+5.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1482
_refine_special_details          
;
 Heteroatom H positions were located in the Fourier Map, but added in calculated positions.
 
 Perchlorate counterion showed disorder around oxygen positions. Occupancies of O3, O4 and O5 were refined
 0.6, 0.4 and 0.5 occupancies respectively. All Cl-O bond lengths were restrained to sensible values through
 DFIX and SADI commands.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O2 = Cl1-O3 = Cl1-O5 = Cl1-O4
 1.44 with sigma of 0.01
 Cl1-O2 \\sim Cl1-O3 \\sim Cl1-O4 \\sim Cl1-O5
 with sigma of 0.01
3. Others
 Fixed Sof: O3(0.6) O4(0.4) O5(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), N3(H3), C3(H3A), C7(H7), C8(H8), C10(H10), C11(H11)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C12(H12A,H12B,H12C)
;
_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
O1 O 0.8957(3) 0.5951(2) 0.2420(2) 0.0395(9) Uani 1 1 d . . . . .
N1 N 1.0000 0.5000 0.6403(3) 0.0295(12) Uani 1 2 d S T P . .
H1 H 1.0000 0.5000 0.5954 0.035 Uiso 1 2 calc RS T P . .
C1 C 0.9165(3) 0.5202(3) 0.6711(3) 0.0304(10) Uani 1 1 d . . . . .
N2 N 0.8596(2) 0.5410(2) 0.5624(2) 0.0284(8) Uani 1 1 d . . . . .
C2 C 0.9170(4) 0.5220(3) 0.7430(3) 0.0398(12) Uani 1 1 d . . . . .
H2 H 0.8606 0.5382 0.7674 0.048 Uiso 1 1 calc R . . . .
N3 N 0.7929(3) 0.5529(2) 0.5143(2) 0.0319(9) Uani 1 1 d . . . . .
H3 H 0.7304 0.5546 0.5249 0.038 Uiso 1 1 calc R . . . .
C3 C 1.0000 0.5000 0.7773(4) 0.047(2) Uani 1 2 d S T P . .
H3A H 1.0000 0.5000 0.8258 0.057 Uiso 1 2 calc RS T P . .
C4 C 0.8346(4) 0.5384(2) 0.6267(3) 0.0324(10) Uani 1 1 d . . . . .
C5 C 0.7335(4) 0.5502(3) 0.6543(4) 0.0453(14) Uani 1 1 d . . . . .
H5A H 0.6975 0.5016 0.6528 0.068 Uiso 1 1 calc GR . . . .
H5B H 0.6994 0.5886 0.6266 0.068 Uiso 1 1 calc GR . . . .
H5C H 0.7375 0.5682 0.7017 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.8229(3) 0.5626(2) 0.4465(3) 0.0286(10) Uani 1 1 d . . . . .
C7 C 0.9210(3) 0.5773(3) 0.4291(3) 0.0281(9) Uani 1 1 d . . . . .
H7 H 0.9694 0.5795 0.4639 0.034 Uiso 1 1 calc R . . . .
C8 C 0.9474(3) 0.5884(2) 0.3618(3) 0.0296(10) Uani 1 1 d . . . . .
H8 H 1.0138 0.5986 0.3508 0.036 Uiso 1 1 calc R . . . .
C9 C 0.8781(3) 0.5850(2) 0.3096(3) 0.0305(10) Uani 1 1 d . . . . .
C10 C 0.7802(3) 0.5697(2) 0.3282(3) 0.0340(11) Uani 1 1 d . . . . .
H10 H 0.7315 0.5675 0.2936 0.041 Uiso 1 1 calc R . . . .
C11 C 0.7536(3) 0.5581(2) 0.3948(3) 0.0332(11) Uani 1 1 d . . . . .
H11 H 0.6874 0.5469 0.4058 0.040 Uiso 1 1 calc R . . . .
C12 C 0.9936(4) 0.6062(3) 0.2216(3) 0.0399(12) Uani 1 1 d . . . . .
H12A H 1.0196 0.6525 0.2437 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.9964 0.6124 0.1719 0.060 Uiso 1 1 calc GR . . . .
H12C H 1.0327 0.5616 0.2352 0.060 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.5000 0.5000 0.51364(7) 0.0355(4) Uani 1 2 d DS T P . .
O2 O 0.5000 0.5000 0.4416(3) 0.102(4) Uani 1 2 d DS T P A .
O3 O 0.4603(8) 0.5685(4) 0.5459(5) 0.076(3) Uani 0.6 1 d D . . A 1
O4 O 0.5688(5) 0.5589(5) 0.5302(5) 0.039(2) Uani 0.4 1 d D . . A 2
O5 O 0.5905(5) 0.4909(7) 0.5446(7) 0.083(4) Uani 0.5 1 d D . . A 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
O1 C9 1.357(7) . ?
O1 C12 1.409(7) . ?
N1 H1 0.8800 . ?
N1 C1 1.339(5) . ?
N1 C1 1.339(5) 2_765 ?
C1 C2 1.407(7) . ?
C1 C4 1.452(7) . ?
N2 N3 1.329(6) . ?
N2 C4 1.305(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(8) . ?
N3 H3 0.8800 . ?
N3 C6 1.399(7) . ?
C3 C2 1.373(8) 2_765 ?
C3 H3A 0.9500 . ?
C4 C5 1.499(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.407(6) . ?
C6 C11 1.388(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(7) . ?
C9 C10 1.413(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Cl1 O2 1.411(6) . ?
Cl1 O3 1.454(6) 2_665 ?
Cl1 O3 1.454(6) . ?
Cl1 O4 1.430(6) . ?
Cl1 O4 1.430(6) 2_665 ?
Cl1 O5 1.387(7) 2_665 ?
Cl1 O5 1.387(7) . ?
O3 O5 1.246(14) 2_665 ?

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
C9 O1 C12 117.5(4) . . ?
C1 N1 H1 116.8 2_765 . ?
C1 N1 H1 116.8 . . ?
C1 N1 C1 126.4(6) 2_765 . ?
N1 C1 C2 116.9(5) . . ?
N1 C1 C4 116.4(5) . . ?
C2 C1 C4 126.7(5) . . ?
C4 N2 N3 120.7(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
N2 N3 H3 120.3 . . ?
N2 N3 C6 119.4(3) . . ?
C6 N3 H3 120.3 . . ?
C2 C3 C2 121.4(8) 2_765 . ?
C2 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 2_765 . ?
C1 C4 C5 121.6(5) . . ?
N2 C4 C1 112.6(4) . . ?
N2 C4 C5 125.8(5) . . ?
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 . . ?
N3 C6 C7 122.1(4) . . ?
C11 C6 N3 119.0(4) . . ?
C11 C6 C7 119.0(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
O1 C9 C8 126.1(5) . . ?
O1 C9 C10 116.4(4) . . ?
C8 C9 C10 117.5(5) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.3(4) . . ?
C10 C11 H11 119.8 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 Cl1 O3 115.7(4) . 2_665 ?
O2 Cl1 O3 115.7(4) . . ?
O2 Cl1 O4 103.1(4) . 2_665 ?
O2 Cl1 O4 103.1(4) . . ?
O3 Cl1 O3 128.6(8) . 2_665 ?
O4 Cl1 O4 153.8(8) 2_665 . ?
O5 Cl1 O2 115.9(6) . . ?
O5 Cl1 O2 115.9(6) 2_665 . ?
O5 Cl1 O3 52.0(6) . 2_665 ?
O5 Cl1 O3 103.7(8) 2_665 2_665 ?
O5 Cl1 O3 103.7(8) . . ?
O5 Cl1 O3 52.0(6) 2_665 . ?
O5 Cl1 O5 128.1(12) . 2_665 ?
O5 O3 Cl1 61.2(4) 2_665 . ?

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
O1 C9 C10 C11 179.7(4) . . . . ?
N1 C1 C2 C3 -2.9(6) . . . . ?
N1 C1 C4 N2 -8.0(5) . . . . ?
N1 C1 C4 C5 170.6(4) . . . . ?
C1 N1 C1 C2 1.4(3) 2_765 . . . ?
C1 N1 C1 C4 -178.7(4) 2_765 . . . ?
C1 C2 C3 C2 1.5(3) . . . 2_765 ?
N2 N3 C6 C7 -14.4(6) . . . . ?
N2 N3 C6 C11 166.1(4) . . . . ?
C2 C1 C4 N2 171.8(4) . . . . ?
C2 C1 C4 C5 -9.6(7) . . . . ?
N3 N2 C4 C1 176.4(3) . . . . ?
N3 N2 C4 C5 -2.1(6) . . . . ?
N3 C6 C7 C8 -178.4(4) . . . . ?
N3 C6 C11 C10 177.9(4) . . . . ?
C4 C1 C2 C3 177.3(4) . . . . ?
C4 N2 N3 C6 174.1(4) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C7 C6 C11 C10 -1.6(6) . . . . ?
C7 C8 C9 O1 179.9(4) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C6 1.3(6) . . . . ?
C11 C6 C7 C8 1.2(6) . . . . ?
C12 O1 C9 C8 3.6(6) . . . . ?
C12 O1 C9 C10 -176.6(4) . . . . ?
O2 Cl1 O3 O5 103.9(9) . . . 2_665 ?
O3 Cl1 O3 O5 -76.1(9) 2_665 . . 2_665 ?
O5 Cl1 O3 O5 -128.1(13) . . . 2_665 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
2 11 0 0.0275 2.0000 11.0000 0.0000 0.1437 0.9442 0.2898
-2 -11 0 0.0275 -2.0000 -11.0000 -0.0000 -0.1437 -0.9442 -0.2898
1 9 -7 0.0338 1.0000 9.0000 -7.0000 0.3666 0.5778 0.6941
1 4 12 0.0686 1.0000 4.0000 12.0000 -0.2940 0.6548 -0.7169
7 -3 7 0.0354 7.0000 -3.0000 7.0000 -0.9686 0.1254 -0.2076
-8 4 -5 0.0295 -8.0000 4.0000 -5.0000 1.0448 -0.0211 0.0386
7 -4 -6 0.0430 7.0000 -4.0000 -6.0000 -0.6535 -0.2849 0.6796
-1 9 8 0.0529 -1.0000 9.0000 8.0000 0.1643 0.9034 -0.4451
6 -3 -9 0.0466 6.0000 -3.0000 -9.0000 -0.4442 -0.3073 0.8585
-9 0 1 0.0391 -9.0000 -0.0000 1.0000 0.8597 -0.2198 -0.4974
-4 -7 -8 0.0399 -4.0000 -7.0000 -8.0000 0.3901 -0.8779 0.2428
-3 10 -4 0.0265 -3.0000 10.0000 -4.0000 0.7116 0.6258 0.3128
7 7 0 0.0315 7.0000 7.0000 -0.0000 -0.4726 0.7569 0.4566

_olex2_date_sample_data_collection 2016-04-12
_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_agc29
_database_code_depnum_ccdc_archive 'CCDC 2086268'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2016-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H50 Cu N10 O4, 2(Cl O4)'
_chemical_formula_sum            'C46 H50 Cl2 Cu N10 O12'
_chemical_formula_weight         1069.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C368 H400 Cl16 Cu8 N80 O112'
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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   13.6541(5)
_cell_length_b                   20.9932(10)
_cell_length_c                   33.7804(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9682.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2743
_cell_measurement_temperature    120.01(19)
_cell_measurement_theta_max      72.7590
_cell_measurement_theta_min      4.9570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            5787
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.310
_diffrn_reflns_theta_min         4.078
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -104.00   35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000    0.0000  -30.0000 139

#__ type_ start__ end____ width___ exp.time_
  2 omega   87.00  173.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775   45.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega  112.00  164.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775   61.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega   98.00  172.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775   61.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  100.00  127.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -45.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   67.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -45.0000 -180.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1032066000
_diffrn_orient_matrix_UB_12      -0.0298905000
_diffrn_orient_matrix_UB_13      -0.0001072000
_diffrn_orient_matrix_UB_21      -0.0282406000
_diffrn_orient_matrix_UB_22      -0.0409021500
_diffrn_orient_matrix_UB_23      -0.0360885500
_diffrn_orient_matrix_UB_31      0.0362397000
_diffrn_orient_matrix_UB_32      0.0530753000
_diffrn_orient_matrix_UB_33      -0.0278114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2032
_reflns_number_total             2365
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.876
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.107
_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)+(0.0962P)²+61.9396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Cl1, O2, O2, O3, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O3(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), N3(H3), C3(H3A), C7(H7), C8(H8), C10(H10), C11(H11)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C12(H12A,H12B,H12C)
;
_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
Cu1 Cu 0.3750 0.8750 0.3750 0.0367(3) Uani 1 4 d S T P . .
O1 O 0.7655(2) 0.8146(2) 0.26627(11) 0.0824(10) Uani 1 1 d . . . . .
N1 N 0.2334(3) 0.8750 0.3750 0.0380(8) Uani 1 2 d S T P . .
C1 C 0.1849(3) 0.82501(16) 0.35941(10) 0.0413(7) Uani 1 1 d . . . . .
N2 N 0.3362(2) 0.79046(13) 0.33526(8) 0.0416(6) Uani 1 1 d . . . . .
C2 C 0.0836(3) 0.82348(19) 0.36004(12) 0.0523(9) Uani 1 1 d . . . . .
H2 H 0.0500 0.7881 0.3505 0.063 Uiso 1 1 calc R . . . .
N3 N 0.3979(2) 0.74451(16) 0.32166(10) 0.0542(8) Uani 1 1 d . . . . .
H3 H 0.3802 0.7052 0.3224 0.065 Uiso 1 1 calc R . . . .
C3 C 0.0330(4) 0.8750 0.3750 0.0608(15) Uani 1 2 d S T P . .
H3A H -0.0351 0.8750 0.3750 0.073 Uiso 1 2 calc RS T P . .
C4 C 0.2457(3) 0.77482(16) 0.34147(10) 0.0428(8) Uani 1 1 d . . . . .
C5 C 0.2044(3) 0.71059(19) 0.33203(13) 0.0562(10) Uani 1 1 d . . . . .
H5A H 0.2288 0.6966 0.3068 0.084 Uiso 1 1 calc GR . . . .
H5B H 0.1343 0.7131 0.3311 0.084 Uiso 1 1 calc GR . . . .
H5C H 0.2237 0.6808 0.3521 0.084 Uiso 1 1 calc GR . . . .
C6 C 0.4903(3) 0.76086(18) 0.30649(11) 0.0481(8) Uani 1 1 d . . . . .
C7 C 0.5671(3) 0.7175(2) 0.31006(12) 0.0528(9) Uani 1 1 d . . . . .
H7 H 0.5565 0.6779 0.3217 0.063 Uiso 1 1 calc R . . . .
C8 C 0.6601(3) 0.7338(2) 0.29613(12) 0.0609(11) Uani 1 1 d . . . . .
H8 H 0.7116 0.7050 0.2983 0.073 Uiso 1 1 calc R . . . .
C9 C 0.6757(3) 0.7927(2) 0.27916(12) 0.0621(11) Uani 1 1 d . . . . .
C10 C 0.5986(3) 0.8341(2) 0.27466(12) 0.0568(10) Uani 1 1 d . . . . .
H10 H 0.6091 0.8732 0.2625 0.068 Uiso 1 1 calc R . . . .
C11 C 0.5059(3) 0.81868(19) 0.28782(11) 0.0520(9) Uani 1 1 d . . . . .
H11 H 0.4542 0.8470 0.2842 0.062 Uiso 1 1 calc R . . . .
C12 C 0.8500(4) 0.7773(4) 0.2741(2) 0.111(2) Uani 1 1 d . . . . .
H12A H 0.8438 0.7367 0.2612 0.166 Uiso 1 1 calc GR . . . .
H12B H 0.8564 0.7710 0.3021 0.166 Uiso 1 1 calc GR . . . .
H12C H 0.9070 0.7989 0.2643 0.166 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3750 0.57212(7) 0.3750 0.0709(5) Uani 1 2 d S TU P . .
O2 O 0.3522(4) 0.6054(2) 0.40799(18) 0.142(2) Uani 1 1 d . U . . .
O3 O 0.2608(6) 0.5753(3) 0.3716(3) 0.091(2) Uani 0.5 1 d . U . . .
O4 O 0.3750 0.5072(3) 0.3750 0.0963(18) Uani 1 2 d S TU P . .


_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 N1 1.934(4) 2_565 ?
Cu1 N1 1.934(4) . ?
Cu1 N2 2.288(3) 3 ?
Cu1 N2 2.288(3) 4_565 ?
Cu1 N2 2.288(3) . ?
Cu1 N2 2.288(3) 2_565 ?
O1 C9 1.379(6) . ?
O1 C12 1.420(7) . ?
N1 C1 1.348(4) 4_565 ?
N1 C1 1.348(4) . ?
C1 C2 1.384(5) . ?
C1 C4 1.472(5) . ?
N2 N3 1.361(4) . ?
N2 C4 1.295(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(5) . ?
N3 H3 0.8600 . ?
N3 C6 1.405(5) . ?
C3 C2 1.379(5) 4_565 ?
C3 H3A 0.9300 . ?
C4 C5 1.496(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.394(5) . ?
C6 C11 1.384(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(7) . ?
C9 C10 1.373(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(6) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Cl1 O2 1.351(5) 3 ?
Cl1 O2 1.351(5) . ?
Cl1 O3 1.565(8) 3 ?
Cl1 O3 1.565(8) . ?
Cl1 O4 1.362(5) . ?

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 Cu1 N1 180.0 2_565 . ?
N1 Cu1 N2 76.59(7) 2_565 3 ?
N1 Cu1 N2 103.41(7) 2_565 . ?
N1 Cu1 N2 76.59(7) . . ?
N1 Cu1 N2 103.41(7) . 3 ?
N1 Cu1 N2 103.41(7) 2_565 4_565 ?
N1 Cu1 N2 76.59(7) . 4_565 ?
N1 Cu1 N2 103.41(7) . 2_565 ?
N1 Cu1 N2 76.59(7) 2_565 2_565 ?
N2 Cu1 N2 153.19(15) 2_565 3 ?
N2 Cu1 N2 108.13(15) 4_565 3 ?
N2 Cu1 N2 108.13(15) . 2_565 ?
N2 Cu1 N2 78.25(14) . 3 ?
N2 Cu1 N2 78.25(14) 4_565 2_565 ?
N2 Cu1 N2 153.19(15) . 4_565 ?
C9 O1 C12 118.6(5) . . ?
C1 N1 Cu1 119.4(2) . . ?
C1 N1 Cu1 119.4(2) 4_565 . ?
C1 N1 C1 121.2(4) 4_565 . ?
N1 C1 C2 120.2(3) . . ?
N1 C1 C4 116.2(3) . . ?
C2 C1 C4 123.6(3) . . ?
N3 N2 Cu1 127.2(2) . . ?
C4 N2 Cu1 108.8(2) . . ?
C4 N2 N3 117.7(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
N2 N3 H3 119.8 . . ?
N2 N3 C6 120.4(3) . . ?
C6 N3 H3 119.8 . . ?
C2 C3 C2 119.9(5) . 4_565 ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 4_565 . ?
C1 C4 C5 121.3(3) . . ?
N2 C4 C1 115.0(3) . . ?
N2 C4 C5 123.6(3) . . ?
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 . . ?
C7 C6 N3 119.0(4) . . ?
C11 C6 N3 121.3(4) . . ?
C11 C6 C7 119.8(4) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
O1 C9 C8 124.5(4) . . ?
C10 C9 O1 115.8(5) . . ?
C10 C9 C8 119.6(4) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(4) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 H11 120.2 . . ?
C10 C11 C6 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 Cl1 O2 117.8(5) . 3 ?
O2 Cl1 O3 98.4(4) . 3 ?
O2 Cl1 O3 98.4(4) 3 . ?
O2 Cl1 O3 79.1(4) . . ?
O2 Cl1 O3 79.1(4) 3 3 ?
O2 Cl1 O4 121.1(2) 3 . ?
O2 Cl1 O4 121.1(2) . . ?
O3 Cl1 O3 175.2(5) 3 . ?
O4 Cl1 O3 92.4(3) . 3 ?
O4 Cl1 O3 92.4(3) . . ?

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 N1 C1 C2 178.4(2) . . . . ?
Cu1 N1 C1 C4 -3.0(3) . . . . ?
Cu1 N2 N3 C6 -44.5(5) . . . . ?
Cu1 N2 C4 C1 20.6(3) . . . . ?
Cu1 N2 C4 C5 -158.4(3) . . . . ?
O1 C9 C10 C11 -177.4(4) . . . . ?
N1 C1 C2 C3 3.2(5) . . . . ?
N1 C1 C4 N2 -14.0(4) . . . . ?
N1 C1 C4 C5 165.1(3) . . . . ?
C1 N1 C1 C2 -1.6(2) 4_565 . . . ?
C1 N1 C1 C4 177.0(3) 4_565 . . . ?
C1 C2 C3 C2 -1.6(2) . . . 4_565 ?
N2 N3 C6 C7 150.2(3) . . . . ?
N2 N3 C6 C11 -30.5(5) . . . . ?
C2 C1 C4 N2 164.6(3) . . . . ?
C2 C1 C4 C5 -16.3(5) . . . . ?
N3 N2 C4 C1 174.9(3) . . . . ?
N3 N2 C4 C5 -4.2(5) . . . . ?
N3 C6 C7 C8 -178.2(3) . . . . ?
N3 C6 C11 C10 177.5(3) . . . . ?
C4 C1 C2 C3 -175.3(3) . . . . ?
C4 N2 N3 C6 166.5(3) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C6 C11 C10 -3.2(5) . . . . ?
C7 C8 C9 O1 176.7(4) . . . . ?
C7 C8 C9 C10 -2.6(6) . . . . ?
C8 C9 C10 C11 1.9(6) . . . . ?
C9 C10 C11 C6 1.0(6) . . . . ?
C11 C6 C7 C8 2.5(5) . . . . ?
C12 O1 C9 C8 -6.3(7) . . . . ?
C12 O1 C9 C10 173.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-2 2 22 0.0924 -2.0000 1.9999 22.0013 -0.2685 -0.8193 -0.5782
6 6 -12 0.0607 6.0000 6.0003 -12.0026 0.4412 0.0183 0.8697
7 7 -5 0.0911 7.0000 7.0003 -5.0026 0.5137 -0.3035 0.7643
-7 -7 5 0.1336 -7.0000 -7.0003 5.0026 -0.5137 0.3035 -0.7643
-7 7 -1 0.1151 -7.0000 6.9999 -0.9992 -0.9316 -0.0526 0.1456
-3 1 -21 0.0210 -3.0000 1.0000 -21.0005 -0.3373 0.8017 0.5284
-2 10 -14 0.1078 -2.0000 10.0002 -14.0013 -0.5038 0.1527 0.8477
4 4 -20 0.0270 4.0000 4.0002 -20.0023 0.2954 0.4453 0.9136
7 -7 5 0.0966 7.0000 -6.9999 4.9994 0.9311 -0.0918 -0.2569
1 -1 23 0.0604 1.0000 -1.0001 23.0010 0.1306 -0.8174 -0.6565
3 -5 -17 0.0308 3.0000 -4.9999 -17.0010 0.4609 0.7333 0.3162

_olex2_date_sample_data_collection 2016-06-15
_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_yy04_cu
_database_code_depnum_ccdc_archive 'CCDC 2086270'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl O4, C23 H20 F6 N5 O2'
_chemical_formula_sum            'C23 H20 Cl F6 N5 O6'
_chemical_formula_weight         611.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C92 H80 Cl4 F24 N20 O24'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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/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                   15.2533(7)
_cell_length_b                   12.9873(5)
_cell_length_c                   13.5404(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.731(4)
_cell_angle_gamma                90
_cell_volume                     2554.92(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4236
_cell_measurement_temperature    120.00(11)
_cell_measurement_theta_max      73.3930
_cell_measurement_theta_min      4.8230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10606
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.661
_diffrn_reflns_theta_min         3.042
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega  -68.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -37.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega -105.00  -21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   97.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -45.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   77.00  150.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775    0.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
  7 omega   60.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -30.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   52.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -30.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -45.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega   88.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000  -77.5236 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -64.0000  -89.7910 63

#__ type_ start__ end____ width___ exp.time_
 12 omega   32.00   88.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -30.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 13 omega   25.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775    0.0000  150.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0980196000
_diffrn_orient_matrix_UB_12      -0.0412154000
_diffrn_orient_matrix_UB_13      -0.0520032000
_diffrn_orient_matrix_UB_21      0.0140688000
_diffrn_orient_matrix_UB_22      0.0124106000
_diffrn_orient_matrix_UB_23      -0.1073531000
_diffrn_orient_matrix_UB_31      0.0379131000
_diffrn_orient_matrix_UB_32      -0.1104903000
_diffrn_orient_matrix_UB_33      0.0073003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4034
_reflns_number_total             5017
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.531
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²+1.9671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1640
_refine_special_details          
'Disorder around one of the OCF3 groups. Refined as two parts in a 60:40 ratio. C-F bond lengths were restrained using DFIX and F thermal parameters restrained using SIMU and DELU.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6B-C23 = F6A-C23 = F4B-C23 = F4A-C23 = F5B-C23 = F5A-C23
 1.33 with sigma of 0.005
3. Rigid bond restraints
 F5A, F5B, F4A, F4B, F6A, F6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F5A \\sim F5B \\sim F4A \\sim F4B \\sim F6B \\sim F6A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: F4A(0.6) F6A(0.6) F5A(0.6) F5B(0.4) F6B(0.4) F4B(0.4)
6.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N3(H3), N1(H1), C10(H10), C12(H12), C4(H4), C13(H13), C3(H3A), C9(H9),
  C22(H22), C2(H2), C19(H19), C21(H21), C18(H18)
6.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C7(H7A,H7B,H7C)
;
_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
Cl1 Cl 0.41464(5) 0.35794(6) 0.09319(5) 0.0452(2) Uani 1 1 d . . . . .
O1 O -0.02318(14) 0.81214(19) -0.63741(16) 0.0520(5) Uani 1 1 d . . . . .
O4 O 0.32653(14) 0.30826(16) 0.07056(16) 0.0467(5) Uani 1 1 d . . . . .
F2 F 0.05998(14) 0.7772(2) -0.74139(15) 0.0739(7) Uani 1 1 d . . . . .
O6 O 0.42256(16) 0.43585(16) 0.17013(16) 0.0523(5) Uani 1 1 d . . . . .
N5 N 0.31946(18) 0.6112(2) -0.10311(18) 0.0444(6) Uani 1 1 d . . . . .
H5 H 0.3364 0.5667 -0.0539 0.053 Uiso 1 1 calc R . . . .
N2 N 0.26371(18) 1.0045(2) -0.23541(17) 0.0441(6) Uani 1 1 d . . . . .
F1 F -0.06323(16) 0.69429(19) -0.75475(16) 0.0704(6) Uani 1 1 d . . . . .
N3 N 0.22365(18) 1.0436(2) -0.33027(18) 0.0457(6) Uani 1 1 d . . . . .
H3 H 0.2340 1.1063 -0.3438 0.055 Uiso 1 1 calc R . . . .
N4 N 0.32983(15) 0.71190(19) -0.08201(17) 0.0383(5) Uani 1 1 d . . . . .
N1 N 0.34930(17) 0.91120(19) -0.06065(17) 0.0405(5) Uani 1 1 d . . . . .
H1 H 0.3212 0.8802 -0.1176 0.049 Uiso 1 1 calc R . . . .
C10 C 0.0629(2) 0.8382(3) -0.4579(2) 0.0479(7) Uani 1 1 d . . . . .
H10 H 0.0348 0.7800 -0.4410 0.057 Uiso 1 1 calc R . . . .
C11 C 0.04423(19) 0.8683(3) -0.5606(2) 0.0448(7) Uani 1 1 d . . . . .
C5 C 0.38372(19) 0.8520(2) 0.0249(2) 0.0378(6) Uani 1 1 d . . . . .
C12 C 0.0843(2) 0.9545(3) -0.5875(2) 0.0475(7) Uani 1 1 d . . . . .
H12 H 0.0704 0.9741 -0.6566 0.057 Uiso 1 1 calc R . . . .
C1 C 0.3556(2) 1.0154(2) -0.0638(2) 0.0447(7) Uani 1 1 d . . . . .
C4 C 0.4307(2) 0.9021(2) 0.1166(2) 0.0416(6) Uani 1 1 d . . . . .
H4 H 0.4554 0.8648 0.1774 0.050 Uiso 1 1 calc R . . . .
C15 C 0.37065(18) 0.7408(2) 0.0126(2) 0.0379(6) Uani 1 1 d . . . . .
C8 C 0.16529(19) 0.9821(2) -0.4065(2) 0.0432(7) Uani 1 1 d . . . . .
C13 C 0.1452(2) 1.0116(3) -0.5108(2) 0.0465(7) Uani 1 1 d . . . . .
H13 H 0.1729 1.0697 -0.5283 0.056 Uiso 1 1 calc R . . . .
C3 C 0.4403(2) 1.0077(2) 0.1162(2) 0.0483(7) Uani 1 1 d . . . . .
H3A H 0.4723 1.0412 0.1773 0.058 Uiso 1 1 calc R . . . .
C6 C 0.3108(2) 1.0659(2) -0.1631(2) 0.0457(7) Uani 1 1 d . . . . .
O2 O 0.1743(2) 0.4854(3) -0.5136(2) 0.0805(9) Uani 1 1 d . . . . .
F4A F 0.0717(5) 0.4165(7) -0.6458(4) 0.109(3) Uani 0.6 1 d D U P A 1
C17 C 0.2809(2) 0.5789(2) -0.2055(2) 0.0462(7) Uani 1 1 d . . . . .
F3 F 0.0578(2) 0.6678(2) -0.62623(17) 0.1076(11) Uani 1 1 d . . . . .
C16 C 0.4045(2) 0.6695(2) 0.1026(2) 0.0477(7) Uani 1 1 d . . . . .
H16A H 0.3563 0.6224 0.1038 0.072 Uiso 1 1 calc GR . . . .
H16B H 0.4223 0.7086 0.1658 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.4565 0.6317 0.0962 0.072 Uiso 1 1 calc GR . . . .
F6A F 0.1626(7) 0.3202(5) -0.5279(9) 0.091(3) Uani 0.6 1 d D U P A 1
C9 C 0.12373(19) 0.8955(3) -0.3809(2) 0.0460(7) Uani 1 1 d . . . . .
H9 H 0.1368 0.8759 -0.3119 0.055 Uiso 1 1 calc R . . . .
C22 C 0.2431(2) 0.6495(3) -0.2853(2) 0.0473(7) Uani 1 1 d . . . . .
H22 H 0.2434 0.7196 -0.2709 0.057 Uiso 1 1 calc R . . . .
O5 O 0.48558(17) 0.2829(2) 0.1330(2) 0.0749(8) Uani 1 1 d . . . . .
C7 C 0.3172(3) 1.1802(2) -0.1739(2) 0.0542(8) Uani 1 1 d . . . . .
H7A H 0.3647 1.1960 -0.2044 0.081 Uiso 1 1 calc GR . . . .
H7B H 0.3315 1.2117 -0.1067 0.081 Uiso 1 1 calc GR . . . .
H7C H 0.2594 1.2062 -0.2173 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.0075(2) 0.7389(3) -0.6877(2) 0.0560(8) Uani 1 1 d . . . . .
C2 C 0.4032(2) 1.0650(2) 0.0268(2) 0.0519(8) Uani 1 1 d . . . . .
H2 H 0.4103 1.1362 0.0279 0.062 Uiso 1 1 calc R . . . .
O3 O 0.4228(3) 0.4057(3) 0.0016(2) 0.0969(11) Uani 1 1 d . . . . .
F5A F 0.0530(3) 0.4011(5) -0.4968(5) 0.094(2) Uani 0.6 1 d D U P A 1
C19 C 0.2427(3) 0.4399(3) -0.3291(3) 0.0701(11) Uani 1 1 d . . . . .
H19 H 0.2431 0.3701 -0.3445 0.084 Uiso 1 1 calc R . . . .
C21 C 0.2055(2) 0.6143(3) -0.3856(2) 0.0519(8) Uani 1 1 d . . . . .
H21 H 0.1801 0.6607 -0.4389 0.062 Uiso 1 1 calc R . . . .
C20 C 0.2054(2) 0.5108(3) -0.4067(3) 0.0608(9) Uani 1 1 d . . . . .
C18 C 0.2795(3) 0.4741(3) -0.2281(3) 0.0621(9) Uani 1 1 d . . . . .
H18 H 0.3034 0.4269 -0.1750 0.075 Uiso 1 1 calc R . . . .
C23 C 0.1169(2) 0.4080(3) -0.5462(3) 0.0725(12) Uani 1 1 d D . . . .
F5B F 0.0372(4) 0.4312(8) -0.5345(7) 0.070(2) Uani 0.4 1 d D U P A 2
F6B F 0.1380(9) 0.3131(5) -0.5103(12) 0.084(5) Uani 0.4 1 d D U P A 2
F4B F 0.1040(7) 0.4034(14) -0.6484(4) 0.100(5) Uani 0.4 1 d D U P A 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
Cl1 O4 1.437(2) . ?
Cl1 O6 1.431(2) . ?
Cl1 O5 1.434(3) . ?
Cl1 O3 1.425(3) . ?
O1 C11 1.421(4) . ?
O1 C14 1.334(4) . ?
F2 C14 1.331(4) . ?
N5 H5 0.8600 . ?
N5 N4 1.338(3) . ?
N5 C17 1.395(4) . ?
N2 N3 1.343(3) . ?
N2 C6 1.297(4) . ?
F1 C14 1.314(4) . ?
N3 H3 0.8600 . ?
N3 C8 1.391(4) . ?
N4 C15 1.297(4) . ?
N1 H1 0.8600 . ?
N1 C5 1.356(3) . ?
N1 C1 1.359(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(4) . ?
C10 C9 1.383(5) . ?
C11 C12 1.376(5) . ?
C5 C4 1.391(4) . ?
C5 C15 1.461(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(5) . ?
C1 C6 1.465(4) . ?
C1 C2 1.380(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(4) . ?
C15 C16 1.492(4) . ?
C8 C13 1.404(4) . ?
C8 C9 1.386(5) . ?
C13 H13 0.9300 . ?
C3 H3A 0.9300 . ?
C3 C2 1.386(4) . ?
C6 C7 1.497(4) . ?
O2 C20 1.417(4) . ?
O2 C23 1.318(4) . ?
F4A C23 1.319(4) . ?
C17 C22 1.401(5) . ?
C17 C18 1.393(5) . ?
F3 C14 1.322(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
F6A C23 1.320(4) . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.381(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C2 H2 0.9300 . ?
F5A C23 1.343(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(6) . ?
C19 C18 1.384(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.374(5) . ?
C18 H18 0.9300 . ?
C23 F5B 1.309(5) . ?
C23 F6B 1.329(5) . ?
C23 F4B 1.339(5) . ?

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
O6 Cl1 O4 109.81(13) . . ?
O6 Cl1 O5 108.68(15) . . ?
O5 Cl1 O4 108.93(15) . . ?
O3 Cl1 O4 109.46(17) . . ?
O3 Cl1 O6 108.40(17) . . ?
O3 Cl1 O5 111.5(2) . . ?
C14 O1 C11 116.8(2) . . ?
N4 N5 H5 120.2 . . ?
N4 N5 C17 119.5(2) . . ?
C17 N5 H5 120.2 . . ?
C6 N2 N3 118.4(3) . . ?
N2 N3 H3 120.2 . . ?
N2 N3 C8 119.7(3) . . ?
C8 N3 H3 120.2 . . ?
C15 N4 N5 118.9(2) . . ?
C5 N1 H1 117.3 . . ?
C5 N1 C1 125.3(2) . . ?
C1 N1 H1 117.3 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(3) . . ?
C10 C11 O1 118.1(3) . . ?
C12 C11 O1 120.3(2) . . ?
C12 C11 C10 121.5(3) . . ?
N1 C5 C4 117.3(3) . . ?
N1 C5 C15 117.3(2) . . ?
C4 C5 C15 125.4(2) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
N1 C1 C6 117.2(3) . . ?
N1 C1 C2 117.4(3) . . ?
C2 C1 C6 125.4(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
N4 C15 C5 114.0(2) . . ?
N4 C15 C16 124.7(3) . . ?
C5 C15 C16 121.2(2) . . ?
N3 C8 C13 119.0(3) . . ?
C9 C8 N3 121.2(2) . . ?
C9 C8 C13 119.7(3) . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C4 C3 H3A 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C2 C3 H3A 119.3 . . ?
N2 C6 C1 114.4(3) . . ?
N2 C6 C7 125.0(3) . . ?
C1 C6 C7 120.4(3) . . ?
C23 O2 C20 120.1(3) . . ?
N5 C17 C22 121.3(3) . . ?
C18 C17 N5 119.0(3) . . ?
C18 C17 C22 119.7(3) . . ?
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 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C17 C22 H22 120.3 . . ?
C21 C22 C17 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F2 C14 O1 112.1(3) . . ?
F1 C14 O1 109.0(3) . . ?
F1 C14 F2 106.9(2) . . ?
F1 C14 F3 108.9(3) . . ?
F3 C14 O1 113.8(3) . . ?
F3 C14 F2 105.9(3) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 119.1(4) . . ?
C18 C19 H19 120.5 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C19 C20 O2 123.6(4) . . ?
C21 C20 O2 114.8(3) . . ?
C21 C20 C19 121.3(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
O2 C23 F4A 111.5(5) . . ?
O2 C23 F6A 109.7(6) . . ?
O2 C23 F5A 113.1(4) . . ?
O2 C23 F6B 121.5(7) . . ?
O2 C23 F4B 104.7(7) . . ?
F4A C23 F6A 110.2(7) . . ?
F4A C23 F5A 106.4(5) . . ?
F6A C23 F5A 105.7(6) . . ?
F5B C23 O2 109.3(5) . . ?
F5B C23 F6B 107.5(8) . . ?
F5B C23 F4B 106.7(7) . . ?
F6B C23 F4B 106.3(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 175.9(2) . . . . ?
N5 N4 C15 C5 175.9(2) . . . . ?
N5 N4 C15 C16 -2.6(4) . . . . ?
N5 C17 C22 C21 -179.8(3) . . . . ?
N5 C17 C18 C19 -179.2(3) . . . . ?
N2 N3 C8 C13 -161.8(2) . . . . ?
N2 N3 C8 C9 21.2(4) . . . . ?
N3 N2 C6 C1 -177.2(2) . . . . ?
N3 N2 C6 C7 6.1(4) . . . . ?
N3 C8 C13 C12 -177.1(3) . . . . ?
N3 C8 C9 C10 177.2(3) . . . . ?
N4 N5 C17 C22 -7.4(4) . . . . ?
N4 N5 C17 C18 173.2(3) . . . . ?
N1 C5 C4 C3 -0.2(4) . . . . ?
N1 C5 C15 N4 2.6(3) . . . . ?
N1 C5 C15 C16 -178.8(2) . . . . ?
N1 C1 C6 N2 5.1(4) . . . . ?
N1 C1 C6 C7 -178.0(3) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 O1 C14 F2 -62.4(3) . . . . ?
C11 O1 C14 F1 179.4(3) . . . . ?
C11 O1 C14 F3 57.7(4) . . . . ?
C11 C10 C9 C8 0.1(4) . . . . ?
C11 C12 C13 C8 -0.5(4) . . . . ?
C5 N1 C1 C6 -177.7(3) . . . . ?
C5 N1 C1 C2 2.0(4) . . . . ?
C5 C4 C3 C2 0.7(5) . . . . ?
C1 N1 C5 C4 -1.2(4) . . . . ?
C1 N1 C5 C15 -179.5(3) . . . . ?
C4 C5 C15 N4 -175.6(3) . . . . ?
C4 C5 C15 C16 3.1(4) . . . . ?
C4 C3 C2 C1 0.1(5) . . . . ?
C15 C5 C4 C3 177.9(3) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C6 N2 N3 C8 -173.6(2) . . . . ?
C6 C1 C2 C3 178.4(3) . . . . ?
C17 N5 N4 C15 -176.0(2) . . . . ?
C17 C22 C21 C20 -0.2(5) . . . . ?
C9 C10 C11 O1 -175.8(2) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C9 C8 C13 C12 0.0(4) . . . . ?
C22 C17 C18 C19 1.3(5) . . . . ?
C22 C21 C20 O2 -173.3(3) . . . . ?
C22 C21 C20 C19 -0.1(5) . . . . ?
C14 O1 C11 C10 -97.4(3) . . . . ?
C14 O1 C11 C12 87.4(3) . . . . ?
C2 C1 C6 N2 -174.6(3) . . . . ?
C2 C1 C6 C7 2.3(5) . . . . ?
C20 O2 C23 F4A 158.4(5) . . . . ?
C20 O2 C23 F6A -79.2(7) . . . . ?
C20 O2 C23 F5A 38.6(5) . . . . ?
C20 O2 C23 F5B 67.8(6) . . . . ?
C20 O2 C23 F6B -58.2(9) . . . . ?
C20 O2 C23 F4B -178.3(7) . . . . ?
C20 C19 C18 C17 -1.6(6) . . . . ?
C18 C17 C22 C21 -0.4(4) . . . . ?
C18 C19 C20 O2 173.6(4) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C23 O2 C20 C19 51.1(5) . . . . ?
C23 O2 C20 C21 -135.9(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
4 5 -7 0.0946 3.9899 5.0058 -6.9855 -0.2341 0.8682 -0.4528
-4 -5 7 0.0946 -3.9899 -5.0058 6.9855 0.2341 -0.8682 0.4528
2 -7 -5 0.0846 2.0302 -6.9986 -5.0077 0.3499 0.4793 0.8137
-2 7 5 0.0846 -2.0302 6.9986 5.0077 -0.3499 -0.4793 -0.8137
2 8 -2 0.0931 1.9731 8.0034 -1.9839 -0.4201 0.3401 -0.8240
-2 -8 2 0.0931 -1.9731 -8.0034 1.9839 0.4201 -0.3401 0.8240
-4 6 -4 0.1182 -4.0025 6.0040 -4.0016 0.3530 0.4478 -0.8443
-7 -5 0 0.0923 -6.9677 -5.0015 -0.0240 0.8904 -0.1575 0.2883
5 -5 4 0.1189 4.9969 -5.0037 4.0055 -0.4919 -0.4218 0.7716
8 3 1 0.1036 7.9700 3.0003 1.0236 -0.9581 0.0395 -0.0219
-7 3 7 0.0653 -7.0101 2.9962 6.9907 0.2001 -0.8119 -0.5458
7 -3 -7 0.0653 7.0101 -2.9962 -6.9907 -0.2001 0.8119 0.5458
0 -4 8 0.1088 -0.0043 -4.0061 7.9968 -0.2503 -0.9083 0.5009
-9 2 2 0.0720 -8.9913 1.9991 1.9827 0.6958 -0.3145 -0.5473
9 3 -4 0.0787 8.9789 3.0035 -3.9758 -0.7971 0.5904 -0.0205
-9 -4 4 0.0724 -8.9755 -4.0038 3.9743 0.8381 -0.6026 0.1311
-2 5 -6 0.1147 -1.9991 5.0050 -5.9992 0.3016 0.6780 -0.6726
7 5 -5 0.0741 6.9788 5.0046 -4.9778 -0.6315 0.6947 -0.3247
-6 -5 5 0.0770 -5.9810 -5.0046 4.9802 0.5335 -0.6809 0.3626
10 -2 -2 0.0764 9.9891 -1.9991 -1.9804 -0.7937 0.3283 0.5851

_olex2_date_sample_data_collection 2016-04-11
_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_cu-h
_database_code_depnum_ccdc_archive 'CCDC 2086266'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Cu N10, 2(Cl O4), 0.33(O)'
_chemical_formula_sum            'C42 H42.67 Cl2 Cu N10 O8.33'
_chemical_formula_weight         955.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C252 H256 Cl12 Cu6 N60 O50'
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'
Cl Cl 0.3639 0.7018 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.0485(4)
_cell_length_b                   21.1841(6)
_cell_length_c                   17.4301(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.546(2)
_cell_angle_gamma                90
_cell_volume                     6275.2(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5637
_cell_measurement_temperature    120.0(4)
_cell_measurement_theta_max      74.0580
_cell_measurement_theta_min      3.7850
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    2.488
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2966
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25753
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.268
_diffrn_reflns_theta_min         3.290
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -59.00  -22.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -63.00   23.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega  -55.00   39.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   19.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   57.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9589   57.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00  146.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6025  -15.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
  6 omega   62.00  128.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6025  -45.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   65.00   92.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6025  -49.0000 -162.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00  127.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6025  -30.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega   85.00  127.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6025  -61.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
 10 omega   85.00  178.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6025   30.0000  -30.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0668116000
_diffrn_orient_matrix_UB_12      0.0009523000
_diffrn_orient_matrix_UB_13      0.0545559000
_diffrn_orient_matrix_UB_21      -0.0490896000
_diffrn_orient_matrix_UB_22      -0.0442645000
_diffrn_orient_matrix_UB_23      -0.0550393000
_diffrn_orient_matrix_UB_31      0.0365458000
_diffrn_orient_matrix_UB_32      -0.0576518000
_diffrn_orient_matrix_UB_33      0.0432464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                13561
_reflns_number_total             17802
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.369
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1724
_refine_ls_number_reflns         17802
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.037
_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)+(0.0644P)²+4.4032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1593
_refine_special_details          
;
Refined as a racemic twin

Residual electron density modelled as one molecule of water. Hydrogen atoms have not been added to the model, but have been added to the formula in the cif.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(2)
 0.47(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N13(H13), N15(H15), N18(H18), N20(H20), C44(H44), C45(H45), C46(H46),
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60), C61(H61),
  C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C72(H72), C73(H73),
 C74(H74), C75(H75), C76(H76), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84),
  N23(H23), N25(H25), N28(H28), N30(H30), C86(H86), C87(H87), C88(H88),
 C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C107(H107), C108(H108), C109(H109),
 C114(H114), C115(H115), C116(H116), C117(H117), C118(H118), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C2(H2), N3(H3), C3(H3A),
 C4(H4), N5(H5), N8(H8), C9(H9), N10(H10), C10(H10A), C11(H11), C12(H12),
 C13(H13A), C17(H17), C18(H18A), C19(H19), C20(H20A), C21(H21), C23(H23A),
 C24(H24), C25(H25A), C30(H30A), C31(H31), C32(H32), C33(H33), C34(H34),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
3.b Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C70(H70A,H70B,H70C), C78(H78A,H78B,
 H78C), C91(H91A,H91B,H91C), C99(H99A,H99B,H99C), C112(H11A,H11B,H11C),
 C120(H12A,H12B,H12C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C36(H36A,H36B,H36C)
;
_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
Cu2 Cu 1.07996(6) 0.29262(5) 0.67476(6) 0.0177(2) Uani 1 1 d . . . . .
N11 N 1.0417(4) 0.2119(3) 0.6389(4) 0.0201(14) Uani 1 1 d . . . . .
N12 N 1.1904(4) 0.2339(3) 0.6814(4) 0.0208(14) Uani 1 1 d . . . . .
N13 N 1.2622(4) 0.2485(3) 0.7152(4) 0.0259(15) Uani 1 1 d . . . . .
H13 H 1.2875 0.2216 0.7446 0.031 Uiso 1 1 calc R . . . .
N14 N 0.9433(3) 0.3080(3) 0.6499(4) 0.0220(14) Uani 1 1 d . . . . .
N15 N 0.9017(4) 0.3627(4) 0.6468(4) 0.0291(17) Uani 1 1 d . . . . .
H15 H 0.8642 0.3678 0.6113 0.035 Uiso 1 1 calc R . . . .
N16 N 1.1192(4) 0.3730(3) 0.7128(4) 0.0192(13) Uani 1 1 d . . . . .
N17 N 1.1037(4) 0.2771(3) 0.8070(4) 0.0187(13) Uani 1 1 d . . . . .
N18 N 1.1042(4) 0.2218(3) 0.8467(4) 0.0258(16) Uani 1 1 d . . . . .
H18 H 1.1396 0.2157 0.8840 0.031 Uiso 1 1 calc R . . . .
N19 N 1.0728(4) 0.3528(3) 0.5661(4) 0.0220(14) Uani 1 1 d . . . . .
N20 N 1.0343(4) 0.3375(3) 0.4975(4) 0.0253(15) Uani 1 1 d . . . . .
H20 H 1.0032 0.3646 0.4744 0.030 Uiso 1 1 calc R . . . .
C43 C 1.0895(5) 0.1615(4) 0.6460(4) 0.0247(17) Uani 1 1 d . . . . .
C44 C 1.0639(6) 0.1023(4) 0.6231(5) 0.031(2) Uani 1 1 d . . . . .
H44 H 1.0972 0.0676 0.6291 0.038 Uiso 1 1 calc R . . . .
C45 C 0.9868(6) 0.0954(5) 0.5906(6) 0.038(2) Uani 1 1 d . . . . .
H45 H 0.9679 0.0557 0.5756 0.045 Uiso 1 1 calc R . . . .
C46 C 0.9393(5) 0.1472(5) 0.5811(5) 0.031(2) Uani 1 1 d . . . . .
H46 H 0.8888 0.1433 0.5570 0.037 Uiso 1 1 calc R . . . .
C47 C 0.9666(5) 0.2058(4) 0.6076(4) 0.0229(17) Uani 1 1 d . . . . .
C48 C 1.1718(5) 0.1744(4) 0.6772(4) 0.0213(16) Uani 1 1 d . . . . .
C49 C 1.2263(6) 0.1222(4) 0.7014(5) 0.031(2) Uani 1 1 d . . . . .
H49A H 1.2772 0.1305 0.6836 0.047 Uiso 1 1 calc GR . . . .
H49B H 1.2062 0.0832 0.6797 0.047 Uiso 1 1 calc GR . . . .
H49C H 1.2308 0.1191 0.7565 0.047 Uiso 1 1 calc GR . . . .
C50 C 1.2953(4) 0.3077(4) 0.7021(5) 0.0255(18) Uani 1 1 d . . . . .
C51 C 1.3509(5) 0.3328(5) 0.7564(6) 0.032(2) Uani 1 1 d . . . . .
H51 H 1.3658 0.3103 0.8010 0.038 Uiso 1 1 calc R . . . .
C52 C 1.3842(5) 0.3912(5) 0.7440(6) 0.036(2) Uani 1 1 d . . . . .
H52 H 1.4222 0.4074 0.7799 0.043 Uiso 1 1 calc R . . . .
C53 C 1.3614(5) 0.4256(5) 0.6788(6) 0.036(2) Uani 1 1 d . . . . .
H53 H 1.3830 0.4653 0.6716 0.044 Uiso 1 1 calc R . . . .
C54 C 1.3070(5) 0.4013(4) 0.6245(5) 0.0302(19) Uani 1 1 d . . . . .
H54 H 1.2922 0.4243 0.5803 0.036 Uiso 1 1 calc R . . . .
C55 C 1.2743(5) 0.3426(4) 0.6353(5) 0.0241(17) Uani 1 1 d . . . . .
H55 H 1.2379 0.3262 0.5980 0.029 Uiso 1 1 calc R . . . .
C56 C 0.9177(5) 0.2623(4) 0.6053(5) 0.0248(18) Uani 1 1 d . . . . .
C57 C 0.8429(5) 0.2666(5) 0.5531(5) 0.031(2) Uani 1 1 d . . . . .
H57A H 0.7988 0.2710 0.5836 0.047 Uiso 1 1 calc GR . . . .
H57B H 0.8368 0.2289 0.5225 0.047 Uiso 1 1 calc GR . . . .
H57C H 0.8456 0.3025 0.5198 0.047 Uiso 1 1 calc GR . . . .
C58 C 0.9188(5) 0.4110(4) 0.7002(5) 0.0274(18) Uani 1 1 d . . . . .
C59 C 0.9611(5) 0.3995(4) 0.7710(5) 0.0254(17) Uani 1 1 d . . . . .
H59 H 0.9750 0.3583 0.7850 0.031 Uiso 1 1 calc R . . . .
C60 C 0.9822(5) 0.4484(4) 0.8199(5) 0.0292(19) Uani 1 1 d . . . . .
H60 H 1.0137 0.4404 0.8648 0.035 Uiso 1 1 calc R . . . .
C61 C 0.9574(6) 0.5095(5) 0.8033(5) 0.035(2) Uani 1 1 d . . . . .
H61 H 0.9716 0.5426 0.8366 0.042 Uiso 1 1 calc R . . . .
C62 C 0.9108(6) 0.5200(5) 0.7356(6) 0.036(2) Uani 1 1 d . . . . .
H62 H 0.8909 0.5603 0.7250 0.044 Uiso 1 1 calc R . . . .
C63 C 0.8932(5) 0.4720(5) 0.6838(5) 0.031(2) Uani 1 1 d . . . . .
H63 H 0.8640 0.4805 0.6376 0.038 Uiso 1 1 calc R . . . .
C64 C 1.1539(4) 0.3778(4) 0.7850(4) 0.0212(16) Uani 1 1 d . . . . .
C65 C 1.1857(6) 0.4349(4) 0.8109(5) 0.030(2) Uani 1 1 d . . . . .
H65 H 1.2100 0.4384 0.8604 0.036 Uiso 1 1 calc R . . . .
C66 C 1.1811(7) 0.4867(5) 0.7621(6) 0.042(3) Uani 1 1 d . . . . .
H66 H 1.2023 0.5253 0.7786 0.050 Uiso 1 1 calc R . . . .
C67 C 1.1449(6) 0.4807(4) 0.6893(5) 0.032(2) Uani 1 1 d . . . . .
H67 H 1.1410 0.5153 0.6564 0.039 Uiso 1 1 calc R . . . .
C68 C 1.1143(4) 0.4227(4) 0.6653(5) 0.0221(16) Uani 1 1 d . . . . .
C69 C 1.1516(4) 0.3209(4) 0.8332(4) 0.0204(15) Uani 1 1 d . . . . .
C70 C 1.2020(5) 0.3148(4) 0.9065(4) 0.0246(17) Uani 1 1 d . . . . .
H70A H 1.1719 0.2966 0.9451 0.037 Uiso 1 1 calc GR . . . .
H70B H 1.2205 0.3558 0.9230 0.037 Uiso 1 1 calc GR . . . .
H70C H 1.2462 0.2882 0.8985 0.037 Uiso 1 1 calc GR . . . .
C71 C 1.0492(4) 0.1750(4) 0.8284(4) 0.0194(15) Uani 1 1 d . . . . .
C72 C 1.0694(5) 0.1123(4) 0.8460(5) 0.0285(19) Uani 1 1 d . . . . .
H72 H 1.1184 0.1031 0.8708 0.034 Uiso 1 1 calc R . . . .
C73 C 1.0174(5) 0.0646(4) 0.8271(5) 0.032(2) Uani 1 1 d . . . . .
H73 H 1.0317 0.0230 0.8382 0.038 Uiso 1 1 calc R . . . .
C74 C 0.9423(5) 0.0778(5) 0.7908(5) 0.034(2) Uani 1 1 d . . . . .
H74 H 0.9070 0.0454 0.7773 0.041 Uiso 1 1 calc R . . . .
C75 C 0.9222(5) 0.1403(5) 0.7757(5) 0.0302(19) Uani 1 1 d . . . . .
H75 H 0.8725 0.1497 0.7527 0.036 Uiso 1 1 calc R . . . .
C76 C 0.9745(5) 0.1890(4) 0.7941(5) 0.0244(18) Uani 1 1 d . . . . .
H76 H 0.9600 0.2306 0.7837 0.029 Uiso 1 1 calc R . . . .
C77 C 1.0778(4) 0.4114(4) 0.5866(4) 0.0204(16) Uani 1 1 d . . . . .
C78 C 1.0485(5) 0.4650(4) 0.5365(5) 0.0272(19) Uani 1 1 d . . . . .
H78A H 1.0593 0.4565 0.4842 0.041 Uiso 1 1 calc GR . . . .
H78B H 1.0746 0.5032 0.5536 0.041 Uiso 1 1 calc GR . . . .
H78C H 0.9928 0.4696 0.5394 0.041 Uiso 1 1 calc GR . . . .
C79 C 1.0441(5) 0.2786(4) 0.4640(4) 0.0258(18) Uani 1 1 d . . . . .
C80 C 1.1099(5) 0.2408(4) 0.4837(5) 0.0262(18) Uani 1 1 d . . . . .
H80 H 1.1501 0.2551 0.5185 0.031 Uiso 1 1 calc R . . . .
C81 C 1.1140(6) 0.1808(5) 0.4501(6) 0.036(2) Uani 1 1 d . . . . .
H81 H 1.1567 0.1547 0.4638 0.044 Uiso 1 1 calc R . . . .
C82 C 1.0560(7) 0.1604(5) 0.3974(6) 0.045(3) Uani 1 1 d . . . . .
H82 H 1.0590 0.1204 0.3759 0.054 Uiso 1 1 calc R . . . .
C83 C 0.9922(6) 0.1996(5) 0.3757(6) 0.040(2) Uani 1 1 d . . . . .
H83 H 0.9533 0.1859 0.3391 0.048 Uiso 1 1 calc R . . . .
C84 C 0.9869(5) 0.2583(5) 0.4086(5) 0.032(2) Uani 1 1 d . . . . .
H84 H 0.9447 0.2846 0.3934 0.038 Uiso 1 1 calc R . . . .
Cu3 Cu 0.25833(6) 0.81978(6) -0.00014(7) 0.0244(3) Uani 1 1 d . . . . .
N21 N 0.1797(4) 0.8208(4) -0.0871(4) 0.0262(16) Uani 1 1 d . . . . .
N22 N 0.2972(4) 0.9024(4) -0.0725(4) 0.0289(16) Uani 1 1 d . . . . .
N23 N 0.3523(4) 0.9470(4) -0.0517(5) 0.0297(17) Uani 1 1 d . . . . .
H23 H 0.3414 0.9864 -0.0571 0.036 Uiso 1 1 calc R . . . .
N24 N 0.1814(4) 0.7356(4) 0.0219(4) 0.0261(15) Uani 1 1 d . . . . .
N25 N 0.1971(5) 0.6886(4) 0.0740(4) 0.0344(18) Uani 1 1 d . . . . .
H25 H 0.1868 0.6501 0.0612 0.041 Uiso 1 1 calc R . . . .
N26 N 0.3371(4) 0.8219(4) 0.0867(4) 0.0288(17) Uani 1 1 d . . . . .
N27 N 0.2183(4) 0.9008(4) 0.0696(4) 0.0293(17) Uani 1 1 d . . . . .
N28 N 0.1620(4) 0.9437(4) 0.0466(4) 0.0308(17) Uani 1 1 d . . . . .
H28 H 0.1729 0.9833 0.0488 0.037 Uiso 1 1 calc R . . . .
N29 N 0.3375(4) 0.7387(4) -0.0247(4) 0.0265(16) Uani 1 1 d . . . . .
N30 N 0.3238(4) 0.6921(4) -0.0764(4) 0.0298(17) Uani 1 1 d . . . . .
H30 H 0.3356 0.6538 -0.0639 0.036 Uiso 1 1 calc R . . . .
C85 C 0.1798(4) 0.8698(5) -0.1367(5) 0.0275(19) Uani 1 1 d . . . . .
C86 C 0.1268(5) 0.8707(5) -0.2032(5) 0.034(2) Uani 1 1 d . . . . .
H86 H 0.1257 0.9042 -0.2378 0.041 Uiso 1 1 calc R . . . .
C87 C 0.0762(5) 0.8194(6) -0.2149(5) 0.044(3) Uani 1 1 d . . . . .
H87 H 0.0416 0.8179 -0.2590 0.053 Uiso 1 1 calc R . . . .
C88 C 0.0763(5) 0.7715(5) -0.1634(6) 0.040(3) Uani 1 1 d . . . . .
H88 H 0.0415 0.7379 -0.1718 0.048 Uiso 1 1 calc R . . . .
C89 C 0.1292(5) 0.7725(5) -0.0971(5) 0.032(2) Uani 1 1 d . . . . .
C90 C 0.2393(5) 0.9189(5) -0.1211(5) 0.0289(19) Uani 1 1 d . . . . .
C91 C 0.2333(6) 0.9828(5) -0.1591(6) 0.045(3) Uani 1 1 d . . . . .
H91A H 0.2282 1.0147 -0.1207 0.067 Uiso 1 1 calc GR . . . .
H91B H 0.1881 0.9838 -0.1956 0.067 Uiso 1 1 calc GR . . . .
H91C H 0.2799 0.9907 -0.1852 0.067 Uiso 1 1 calc GR . . . .
C92 C 0.4273(5) 0.9279(5) -0.0212(5) 0.0260(18) Uani 1 1 d . . . . .
C93 C 0.4542(5) 0.8674(4) -0.0286(5) 0.0283(19) Uani 1 1 d . . . . .
H93 H 0.4224 0.8369 -0.0538 0.034 Uiso 1 1 calc R . . . .
C94 C 0.5303(5) 0.8519(5) 0.0022(5) 0.030(2) Uani 1 1 d . . . . .
H94 H 0.5493 0.8111 -0.0028 0.036 Uiso 1 1 calc R . . . .
C95 C 0.5772(5) 0.8973(5) 0.0399(5) 0.034(2) Uani 1 1 d . . . . .
H95 H 0.6269 0.8864 0.0616 0.041 Uiso 1 1 calc R . . . .
C96 C 0.5509(6) 0.9581(5) 0.0456(6) 0.038(2) Uani 1 1 d . . . . .
H96 H 0.5835 0.9887 0.0694 0.045 Uiso 1 1 calc R . . . .
C97 C 0.4749(5) 0.9740(5) 0.0155(5) 0.0294(19) Uani 1 1 d . . . . .
H97 H 0.4564 1.0150 0.0201 0.035 Uiso 1 1 calc R . . . .
C98 C 0.1345(4) 0.7231(5) -0.0391(5) 0.029(2) Uani 1 1 d . . . . .
C99 C 0.0889(6) 0.6625(6) -0.0473(6) 0.045(3) Uani 1 1 d . . . . .
H99A H 0.1228 0.6293 -0.0625 0.068 Uiso 1 1 calc GR . . . .
H99B H 0.0458 0.6675 -0.0857 0.068 Uiso 1 1 calc GR . . . .
H99C H 0.0689 0.6519 0.0010 0.068 Uiso 1 1 calc GR . . . .
C100 C 0.2306(5) 0.7027(4) 0.1494(5) 0.0269(19) Uani 1 1 d . . . . .
C101 C 0.2764(5) 0.6569(4) 0.1870(5) 0.0290(19) Uani 1 1 d . . . . .
H101 H 0.2871 0.6195 0.1620 0.035 Uiso 1 1 calc R . . . .
C102 C 0.3066(5) 0.6670(5) 0.2628(5) 0.032(2) Uani 1 1 d . . . . .
H102 H 0.3367 0.6359 0.2887 0.038 Uiso 1 1 calc R . . . .
C103 C 0.2919(5) 0.7227(5) 0.2989(5) 0.035(2) Uani 1 1 d . . . . .
H103 H 0.3123 0.7296 0.3493 0.042 Uiso 1 1 calc R . . . .
C104 C 0.2466(5) 0.7686(5) 0.2602(5) 0.0295(19) Uani 1 1 d . . . . .
H104 H 0.2376 0.8067 0.2845 0.035 Uiso 1 1 calc R . . . .
C105 C 0.2142(5) 0.7585(4) 0.1852(5) 0.0243(17) Uani 1 1 d . . . . .
H105 H 0.1823 0.7889 0.1599 0.029 Uiso 1 1 calc R . . . .
C106 C 0.3365(5) 0.8701(5) 0.1350(5) 0.031(2) Uani 1 1 d . . . . .
C107 C 0.3901(5) 0.8728(6) 0.2001(5) 0.038(2) Uani 1 1 d . . . . .
H107 H 0.3900 0.9066 0.2341 0.046 Uiso 1 1 calc R . . . .
C108 C 0.4424(5) 0.8246(6) 0.2123(5) 0.045(3) Uani 1 1 d . . . . .
H108 H 0.4779 0.8249 0.2557 0.054 Uiso 1 1 calc R . . . .
C109 C 0.4431(5) 0.7746(5) 0.1599(5) 0.041(3) Uani 1 1 d . . . . .
H109 H 0.4788 0.7417 0.1680 0.049 Uiso 1 1 calc R . . . .
C110 C 0.3894(5) 0.7751(5) 0.0955(5) 0.032(2) Uani 1 1 d . . . . .
C111 C 0.2736(5) 0.9166(5) 0.1201(5) 0.035(2) Uani 1 1 d . . . . .
C112 C 0.2746(6) 0.9824(6) 0.1578(6) 0.052(3) Uani 1 1 d . . . . .
H11A H 0.2840 1.0139 0.1200 0.079 Uiso 1 1 calc GR . . . .
H11B H 0.3155 0.9841 0.1988 0.079 Uiso 1 1 calc GR . . . .
H11C H 0.2247 0.9902 0.1780 0.079 Uiso 1 1 calc GR . . . .
C113 C 0.0861(5) 0.9241(5) 0.0194(5) 0.0291(19) Uani 1 1 d . . . . .
C114 C 0.0599(5) 0.8621(4) 0.0295(5) 0.0272(18) Uani 1 1 d . . . . .
H114 H 0.0935 0.8326 0.0541 0.033 Uiso 1 1 calc R . . . .
C115 C -0.0159(5) 0.8446(5) 0.0029(5) 0.031(2) Uani 1 1 d . . . . .
H115 H -0.0327 0.8031 0.0079 0.038 Uiso 1 1 calc R . . . .
C116 C -0.0663(5) 0.8897(5) -0.0312(6) 0.039(2) Uani 1 1 d . . . . .
H116 H -0.1172 0.8786 -0.0493 0.047 Uiso 1 1 calc R . . . .
C117 C -0.0404(6) 0.9518(5) -0.0385(5) 0.037(2) Uani 1 1 d . . . . .
H117 H -0.0751 0.9820 -0.0601 0.045 Uiso 1 1 calc R . . . .
C118 C 0.0362(6) 0.9696(5) -0.0142(5) 0.033(2) Uani 1 1 d . . . . .
H118 H 0.0533 1.0109 -0.0203 0.040 Uiso 1 1 calc R . . . .
C119 C 0.3846(5) 0.7254(5) 0.0361(5) 0.030(2) Uani 1 1 d . . . . .
C120 C 0.4318(6) 0.6674(5) 0.0447(6) 0.045(3) Uani 1 1 d . . . . .
H12A H 0.3994 0.6335 0.0605 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.4747 0.6739 0.0829 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.4520 0.6571 -0.0036 0.067 Uiso 1 1 calc GR . . . .
C121 C 0.2904(5) 0.7059(4) -0.1510(5) 0.0266(18) Uani 1 1 d . . . . .
C122 C 0.2468(5) 0.6585(5) -0.1902(5) 0.0294(19) Uani 1 1 d . . . . .
H122 H 0.2368 0.6206 -0.1657 0.035 Uiso 1 1 calc R . . . .
C123 C 0.2182(5) 0.6685(5) -0.2665(5) 0.034(2) Uani 1 1 d . . . . .
H123 H 0.1905 0.6366 -0.2934 0.041 Uiso 1 1 calc R . . . .
C124 C 0.2305(5) 0.7252(5) -0.3023(5) 0.033(2) Uani 1 1 d . . . . .
H124 H 0.2099 0.7319 -0.3526 0.040 Uiso 1 1 calc R . . . .
C125 C 0.2738(5) 0.7722(5) -0.2633(5) 0.0293(19) Uani 1 1 d . . . . .
H125 H 0.2825 0.8103 -0.2878 0.035 Uiso 1 1 calc R . . . .
C126 C 0.3041(5) 0.7628(4) -0.1878(5) 0.0275(19) Uani 1 1 d . . . . .
H126 H 0.3334 0.7944 -0.1619 0.033 Uiso 1 1 calc R . . . .
Cu1 Cu 0.40389(6) 0.29746(5) 0.32899(6) 0.0176(2) Uani 1 1 d . . . . .
N1 N 0.4427(4) 0.2173(3) 0.3665(4) 0.0203(14) Uani 1 1 d . . . . .
C1 C 0.5175(5) 0.2133(4) 0.3995(4) 0.0213(16) Uani 1 1 d . . . . .
N2 N 0.5379(4) 0.3151(3) 0.3558(4) 0.0226(14) Uani 1 1 d . . . . .
C2 C 0.5459(5) 0.1545(4) 0.4274(5) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.5955 0.1512 0.4534 0.037 Uiso 1 1 calc R . . . .
N3 N 0.5778(4) 0.3708(4) 0.3562(4) 0.0260(15) Uani 1 1 d . . . . .
H3 H 0.6144 0.3773 0.3922 0.031 Uiso 1 1 calc R . . . .
C3 C 0.4998(5) 0.1025(4) 0.4155(5) 0.031(2) Uani 1 1 d . . . . .
H3A H 0.5193 0.0630 0.4308 0.038 Uiso 1 1 calc R . . . .
N4 N 0.2941(4) 0.2365(3) 0.3217(4) 0.0215(14) Uani 1 1 d . . . . .
C4 C 0.4236(5) 0.1077(4) 0.3806(5) 0.0249(17) Uani 1 1 d . . . . .
H4 H 0.3919 0.0722 0.3728 0.030 Uiso 1 1 calc R . . . .
N5 N 0.2230(4) 0.2510(4) 0.2842(4) 0.0279(16) Uani 1 1 d . . . . .
H5 H 0.2011 0.2247 0.2516 0.033 Uiso 1 1 calc R . . . .
C5 C 0.3962(4) 0.1662(4) 0.3581(4) 0.0216(16) Uani 1 1 d . . . . .
N6 N 0.3614(3) 0.3776(3) 0.2922(4) 0.0176(13) Uani 1 1 d . . . . .
C6 C 0.5655(4) 0.2699(4) 0.3999(4) 0.0214(16) Uani 1 1 d . . . . .
N7 N 0.4065(4) 0.3578(3) 0.4384(4) 0.0209(14) Uani 1 1 d . . . . .
C7 C 0.6405(5) 0.2747(4) 0.4506(5) 0.0270(19) Uani 1 1 d . . . . .
H7A H 0.6325 0.3018 0.4934 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.6811 0.2919 0.4217 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.6558 0.2335 0.4692 0.041 Uiso 1 1 calc GR . . . .
N8 N 0.4456(4) 0.3432(4) 0.5071(4) 0.0273(16) Uani 1 1 d . . . . .
H8 H 0.4760 0.3707 0.5303 0.033 Uiso 1 1 calc R . . . .
C8 C 0.5619(5) 0.4179(4) 0.3009(5) 0.0248(17) Uani 1 1 d . . . . .
N9 N 0.3810(4) 0.2822(3) 0.1972(4) 0.0212(14) Uani 1 1 d . . . . .
C9 C 0.5928(6) 0.4785(5) 0.3150(5) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.6236 0.4874 0.3602 0.042 Uiso 1 1 calc R . . . .
N10 N 0.3845(4) 0.2283(4) 0.1556(4) 0.0283(16) Uani 1 1 d . . . . .
H10 H 0.3525 0.2232 0.1154 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5765(6) 0.5242(5) 0.2609(5) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.5993 0.5637 0.2687 0.046 Uiso 1 1 calc R . . . .
C11 C 0.5269(6) 0.5139(4) 0.1941(5) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.5134 0.5466 0.1599 0.038 Uiso 1 1 calc R . . . .
C12 C 0.4985(5) 0.4530(5) 0.1810(5) 0.0288(19) Uani 1 1 d . . . . .
H12 H 0.4659 0.4446 0.1369 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5180(5) 0.4050(4) 0.2323(5) 0.0220(16) Uani 1 1 d . . . . .
H13A H 0.5017 0.3640 0.2209 0.026 Uiso 1 1 calc R . . . .
C14 C 0.3144(4) 0.1771(4) 0.3266(4) 0.0196(16) Uani 1 1 d . . . . .
C15 C 0.2621(5) 0.1237(4) 0.3009(5) 0.0269(18) Uani 1 1 d . . . . .
H15A H 0.2116 0.1291 0.3207 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.2851 0.0847 0.3197 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.2560 0.1227 0.2457 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.1859(4) 0.3075(4) 0.2978(5) 0.0227(16) Uani 1 1 d . . . . .
C17 C 0.2035(5) 0.3425(4) 0.3652(5) 0.0269(18) Uani 1 1 d . . . . .
H17 H 0.2403 0.3271 0.4029 0.032 Uiso 1 1 calc R . . . .
C18 C 0.1671(5) 0.3989(5) 0.3763(6) 0.033(2) Uani 1 1 d . . . . .
H18A H 0.1794 0.4215 0.4214 0.040 Uiso 1 1 calc R . . . .
C19 C 0.1112(6) 0.4233(5) 0.3201(6) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.0863 0.4616 0.3274 0.046 Uiso 1 1 calc R . . . .
C20 C 0.0944(5) 0.3881(5) 0.2533(6) 0.040(2) Uani 1 1 d . . . . .
H20A H 0.0581 0.4036 0.2153 0.048 Uiso 1 1 calc R . . . .
C21 C 0.1303(5) 0.3307(4) 0.2420(5) 0.0292(19) Uani 1 1 d . . . . .
H21 H 0.1175 0.3077 0.1973 0.035 Uiso 1 1 calc R . . . .
C22 C 0.3619(4) 0.4271(4) 0.3402(5) 0.0216(16) Uani 1 1 d . . . . .
C23 C 0.3246(5) 0.4839(4) 0.3178(5) 0.0270(18) Uani 1 1 d . . . . .
H23A H 0.3263 0.5184 0.3508 0.032 Uiso 1 1 calc R . . . .
C24 C 0.2856(5) 0.4873(4) 0.2458(5) 0.0300(19) Uani 1 1 d . . . . .
H24 H 0.2591 0.5241 0.2303 0.036 Uiso 1 1 calc R . . . .
C25 C 0.2855(5) 0.4360(4) 0.1962(5) 0.0284(19) Uani 1 1 d . . . . .
H25A H 0.2590 0.4381 0.1476 0.034 Uiso 1 1 calc R . . . .
C26 C 0.3257(4) 0.3811(4) 0.2202(5) 0.0202(16) Uani 1 1 d . . . . .
C27 C 0.4009(5) 0.4159(4) 0.4180(5) 0.0227(16) Uani 1 1 d . . . . .
C28 C 0.4310(5) 0.4699(4) 0.4669(5) 0.0287(19) Uani 1 1 d . . . . .
H28A H 0.4093 0.4677 0.5160 0.043 Uiso 1 1 calc GR . . . .
H28B H 0.4157 0.5089 0.4421 0.043 Uiso 1 1 calc GR . . . .
H28C H 0.4873 0.4677 0.4741 0.043 Uiso 1 1 calc GR . . . .
C29 C 0.4368(5) 0.2840(4) 0.5404(4) 0.0246(17) Uani 1 1 d . . . . .
C30 C 0.4945(5) 0.2644(5) 0.5973(5) 0.034(2) Uani 1 1 d . . . . .
H30A H 0.5365 0.2907 0.6125 0.040 Uiso 1 1 calc R . . . .
C31 C 0.4882(7) 0.2057(5) 0.6303(6) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.5259 0.1924 0.6683 0.053 Uiso 1 1 calc R . . . .
C32 C 0.4248(6) 0.1661(5) 0.6067(6) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.4213 0.1260 0.6281 0.050 Uiso 1 1 calc R . . . .
C33 C 0.3683(6) 0.1864(5) 0.5521(5) 0.036(2) Uani 1 1 d . . . . .
H33 H 0.3263 0.1600 0.5368 0.043 Uiso 1 1 calc R . . . .
C34 C 0.3730(5) 0.2454(4) 0.5194(4) 0.0241(17) Uani 1 1 d . . . . .
H34 H 0.3335 0.2593 0.4835 0.029 Uiso 1 1 calc R . . . .
C35 C 0.3324(4) 0.3258(4) 0.1709(4) 0.0208(16) Uani 1 1 d . . . . .
C36 C 0.2854(4) 0.3211(4) 0.0942(4) 0.0245(17) Uani 1 1 d . . . . .
H36A H 0.3161 0.3000 0.0581 0.037 Uiso 1 1 calc GR . . . .
H36B H 0.2720 0.3627 0.0756 0.037 Uiso 1 1 calc GR . . . .
H36C H 0.2381 0.2975 0.1000 0.037 Uiso 1 1 calc GR . . . .
C37 C 0.4389(5) 0.1808(4) 0.1764(4) 0.0232(17) Uani 1 1 d . . . . .
C38 C 0.5130(5) 0.1951(4) 0.2137(5) 0.0236(17) Uani 1 1 d . . . . .
H38 H 0.5275 0.2368 0.2237 0.028 Uiso 1 1 calc R . . . .
C39 C 0.5639(5) 0.1466(5) 0.2351(5) 0.031(2) Uani 1 1 d . . . . .
H39 H 0.6115 0.1555 0.2628 0.038 Uiso 1 1 calc R . . . .
C40 C 0.5451(6) 0.0848(5) 0.2161(5) 0.037(2) Uani 1 1 d . . . . .
H40 H 0.5805 0.0526 0.2295 0.044 Uiso 1 1 calc R . . . .
C41 C 0.4725(6) 0.0710(5) 0.1766(5) 0.036(2) Uani 1 1 d . . . . .
H41 H 0.4592 0.0294 0.1642 0.044 Uiso 1 1 calc R . . . .
C42 C 0.4200(5) 0.1200(4) 0.1558(5) 0.0294(19) Uani 1 1 d . . . . .
H42 H 0.3724 0.1112 0.1280 0.035 Uiso 1 1 calc R . . . .
Cl4 Cl 0.84504(11) 0.42193(10) 0.41233(11) 0.0267(4) Uani 1 1 d . . . . .
O13 O 0.8075(4) 0.4748(4) 0.3752(5) 0.052(2) Uani 1 1 d . . . . .
O14 O 0.8497(4) 0.4310(4) 0.4955(4) 0.0428(17) Uani 1 1 d . . . . .
O15 O 0.9232(4) 0.4172(4) 0.3882(4) 0.051(2) Uani 1 1 d . . . . .
O16 O 0.8034(6) 0.3656(4) 0.3937(5) 0.064(3) Uani 1 1 d . . . . .
Cl1 Cl 0.14909(15) 0.16046(15) 0.09294(15) 0.0510(8) Uani 1 1 d . . . . .
O1 O 0.1249(6) 0.2083(7) 0.0385(8) 0.110(5) Uani 1 1 d . . . . .
O2 O 0.1115(5) 0.1716(4) 0.1625(5) 0.060(2) Uani 1 1 d . . . . .
O3 O 0.2313(4) 0.1639(5) 0.1091(5) 0.060(2) Uani 1 1 d . . . . .
O4 O 0.1288(7) 0.0986(5) 0.0640(6) 0.088(4) Uani 1 1 d . . . . .
Cl2 Cl 0.25834(18) 0.52459(12) 0.01413(16) 0.0490(7) Uani 1 1 d . . . . .
O5 O 0.2719(7) 0.5569(5) -0.0511(5) 0.070(3) Uani 1 1 d . . . . .
O6 O 0.1992(4) 0.5505(4) 0.0569(5) 0.0488(19) Uani 1 1 d . . . . .
O7 O 0.3311(5) 0.5303(4) 0.0673(5) 0.059(2) Uani 1 1 d . . . . .
O8 O 0.2461(4) 0.4597(3) 0.0005(4) 0.0322(13) Uani 1 1 d . . . . .
Cl5 Cl 0.64163(12) 0.42422(10) 0.59039(11) 0.0279(4) Uani 1 1 d . . . . .
O17 O 0.6370(4) 0.4364(4) 0.5083(4) 0.0452(19) Uani 1 1 d . . . . .
O18 O 0.5626(4) 0.4221(5) 0.6147(4) 0.054(2) Uani 1 1 d . . . . .
O19 O 0.6832(4) 0.4740(4) 0.6306(5) 0.049(2) Uani 1 1 d . . . . .
O20 O 0.6788(6) 0.3661(3) 0.6078(4) 0.060(3) Uani 1 1 d . . . . .
Cl6 Cl 1.34134(11) 0.15909(10) 0.90860(12) 0.0282(4) Uani 1 1 d . . . . .
O21 O 1.2571(4) 0.1589(4) 0.8944(4) 0.0452(18) Uani 1 1 d . . . . .
O22 O 1.3759(4) 0.1743(4) 0.8374(4) 0.0480(19) Uani 1 1 d . . . . .
O23 O 1.3680(4) 0.0984(3) 0.9355(4) 0.0401(16) Uani 1 1 d . . . . .
O24 O 1.3636(4) 0.2058(4) 0.9651(5) 0.049(2) Uani 1 1 d . . . . .
Cl3 Cl 0.74962(12) 0.07408(11) 0.47383(13) 0.0319(5) Uani 1 1 d . . . . .
O9 O 0.6904(4) 0.0611(4) 0.4128(5) 0.049(2) Uani 1 1 d . . . . .
O10 O 0.7699(5) 0.0176(5) 0.5141(5) 0.062(2) Uani 1 1 d . . . . .
O11 O 0.8187(4) 0.0978(4) 0.4413(4) 0.050(2) Uani 1 1 d . . . . .
O12 O 0.7201(5) 0.1199(5) 0.5253(5) 0.072(3) Uani 1 1 d . . . . .
O25 O 0.7497(5) 0.5597(4) 0.5031(6) 0.065(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N11 1.917(7) . ?
Cu2 N12 2.252(7) . ?
Cu2 N14 2.358(6) . ?
Cu2 N16 1.927(7) . ?
Cu2 N17 2.331(6) . ?
Cu2 N19 2.278(7) . ?
N11 C43 1.343(11) . ?
N11 C47 1.358(10) . ?
N12 N13 1.352(9) . ?
N12 C48 1.300(11) . ?
N13 H13 0.8600 . ?
N13 C50 1.401(11) . ?
N14 N15 1.358(10) . ?
N14 C56 1.295(11) . ?
N15 H15 0.8600 . ?
N15 C58 1.399(12) . ?
N16 C64 1.352(9) . ?
N16 C68 1.339(11) . ?
N17 N18 1.360(10) . ?
N17 C69 1.296(10) . ?
N18 H18 0.8600 . ?
N18 C71 1.385(11) . ?
N19 N20 1.357(9) . ?
N19 C77 1.293(11) . ?
N20 H20 0.8600 . ?
N20 C79 1.392(11) . ?
C43 C44 1.377(12) . ?
C43 C48 1.490(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.397(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.367(14) . ?
C46 H46 0.9300 . ?
C46 C47 1.393(12) . ?
C47 C56 1.456(13) . ?
C48 C49 1.484(11) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.391(11) . ?
C50 C55 1.401(12) . ?
C51 H51 0.9300 . ?
C51 C52 1.386(13) . ?
C52 H52 0.9300 . ?
C52 C53 1.379(14) . ?
C53 H53 0.9300 . ?
C53 C54 1.372(13) . ?
C54 H54 0.9300 . ?
C54 C55 1.381(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.510(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.401(11) . ?
C58 C63 1.385(13) . ?
C59 H59 0.9300 . ?
C59 C60 1.371(13) . ?
C60 H60 0.9300 . ?
C60 C61 1.386(13) . ?
C61 H61 0.9300 . ?
C61 C62 1.387(14) . ?
C62 H62 0.9300 . ?
C62 C63 1.379(15) . ?
C63 H63 0.9300 . ?
C64 C65 1.386(11) . ?
C64 C69 1.470(12) . ?
C65 H65 0.9300 . ?
C65 C66 1.388(14) . ?
C66 H66 0.9300 . ?
C66 C67 1.371(13) . ?
C67 H67 0.9300 . ?
C67 C68 1.386(12) . ?
C68 C77 1.480(10) . ?
C69 C70 1.487(9) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.399(12) . ?
C71 C76 1.395(10) . ?
C72 H72 0.9300 . ?
C72 C73 1.367(12) . ?
C73 H73 0.9300 . ?
C73 C74 1.411(13) . ?
C74 H74 0.9300 . ?
C74 C75 1.387(14) . ?
C75 H75 0.9300 . ?
C75 C76 1.384(13) . ?
C76 H76 0.9300 . ?
C77 C78 1.495(11) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.399(12) . ?
C79 C84 1.385(11) . ?
C80 H80 0.9300 . ?
C80 C81 1.405(13) . ?
C81 H81 0.9300 . ?
C81 C82 1.365(14) . ?
C82 H82 0.9300 . ?
C82 C83 1.395(15) . ?
C83 H83 0.9300 . ?
C83 C84 1.376(14) . ?
C84 H84 0.9300 . ?
Cu3 N21 1.943(6) . ?
Cu3 N22 2.286(8) . ?
Cu3 N24 2.264(8) . ?
Cu3 N26 1.943(6) . ?
Cu3 N27 2.240(8) . ?
Cu3 N29 2.247(8) . ?
N21 C85 1.351(12) . ?
N21 C89 1.340(13) . ?
N22 N23 1.361(11) . ?
N22 C90 1.297(10) . ?
N23 H23 0.8600 . ?
N23 C92 1.404(10) . ?
N24 N25 1.359(11) . ?
N24 C98 1.306(10) . ?
N25 H25 0.8600 . ?
N25 C100 1.423(11) . ?
N26 C106 1.324(13) . ?
N26 C110 1.335(13) . ?
N27 N28 1.360(11) . ?
N27 C111 1.283(11) . ?
N28 H28 0.8600 . ?
N28 C113 1.405(10) . ?
N29 N30 1.345(11) . ?
N29 C119 1.309(10) . ?
N30 H30 0.8600 . ?
N30 C121 1.408(11) . ?
C85 C86 1.412(11) . ?
C85 C90 1.462(13) . ?
C86 H86 0.9300 . ?
C86 C87 1.393(16) . ?
C87 H87 0.9300 . ?
C87 C88 1.355(17) . ?
C88 H88 0.9300 . ?
C88 C89 1.408(11) . ?
C89 C98 1.453(15) . ?
C90 C91 1.507(13) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.371(13) . ?
C92 C97 1.394(13) . ?
C93 H93 0.9300 . ?
C93 C94 1.404(11) . ?
C94 H94 0.9300 . ?
C94 C95 1.382(14) . ?
C95 H95 0.9300 . ?
C95 C96 1.370(15) . ?
C96 H96 0.9300 . ?
C96 C97 1.399(12) . ?
C97 H97 0.9300 . ?
C98 C99 1.502(14) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 C101 1.377(13) . ?
C100 C105 1.376(12) . ?
C101 H101 0.9300 . ?
C101 C102 1.395(12) . ?
C102 H102 0.9300 . ?
C102 C103 1.370(14) . ?
C103 H103 0.9300 . ?
C103 C104 1.385(14) . ?
C104 H104 0.9300 . ?
C104 C105 1.394(11) . ?
C105 H105 0.9300 . ?
C106 C107 1.400(11) . ?
C106 C111 1.464(15) . ?
C107 H107 0.9300 . ?
C107 C108 1.361(17) . ?
C108 H108 0.9300 . ?
C108 C109 1.398(17) . ?
C109 H109 0.9300 . ?
C109 C110 1.391(11) . ?
C110 C119 1.475(14) . ?
C111 C112 1.541(15) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 C114 1.401(13) . ?
C113 C118 1.385(14) . ?
C114 H114 0.9300 . ?
C114 C115 1.389(11) . ?
C115 H115 0.9300 . ?
C115 C116 1.386(14) . ?
C116 H116 0.9300 . ?
C116 C117 1.398(15) . ?
C117 H117 0.9300 . ?
C117 C118 1.393(13) . ?
C118 H118 0.9300 . ?
C119 C120 1.468(14) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 C122 1.396(13) . ?
C121 C126 1.395(13) . ?
C122 H122 0.9300 . ?
C122 C123 1.396(13) . ?
C123 H123 0.9300 . ?
C123 C124 1.377(14) . ?
C124 H124 0.9300 . ?
C124 C125 1.385(14) . ?
C125 H125 0.9300 . ?
C125 C126 1.390(12) . ?
C126 H126 0.9300 . ?
Cu1 N1 1.919(7) . ?
Cu1 N2 2.325(6) . ?
Cu1 N4 2.270(7) . ?
Cu1 N6 1.935(7) . ?
Cu1 N7 2.293(7) . ?
Cu1 N9 2.323(6) . ?
N1 C1 1.361(9) . ?
N1 C5 1.342(11) . ?
C1 C2 1.410(12) . ?
C1 C6 1.450(12) . ?
N2 N3 1.361(10) . ?
N2 C6 1.294(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(13) . ?
N3 H3 0.8600 . ?
N3 C8 1.398(12) . ?
C3 H3A 0.9300 . ?
C3 C4 1.396(11) . ?
N4 N5 1.365(8) . ?
N4 C14 1.305(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(12) . ?
N5 H5 0.8600 . ?
N5 C16 1.383(11) . ?
C5 C14 1.476(9) . ?
N6 C22 1.343(11) . ?
N6 C26 1.352(9) . ?
C6 C7 1.498(9) . ?
N7 N8 1.359(9) . ?
N7 C27 1.283(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N8 H8 0.8600 . ?
N8 C29 1.394(11) . ?
C8 C9 1.402(13) . ?
C8 C13 1.387(11) . ?
N9 N10 1.357(10) . ?
N9 C35 1.300(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(15) . ?
N10 H10 0.8600 . ?
N10 C37 1.395(11) . ?
C10 H10A 0.9300 . ?
C10 C11 1.400(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.488(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.401(12) . ?
C16 C21 1.393(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(13) . ?
C18 H18A 0.9300 . ?
C18 C19 1.409(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(16) . ?
C20 H20A 0.9300 . ?
C20 C21 1.383(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(12) . ?
C22 C27 1.481(10) . ?
C23 H23A 0.9300 . ?
C23 C24 1.375(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(13) . ?
C25 H25A 0.9300 . ?
C25 C26 1.396(12) . ?
C26 C35 1.462(12) . ?
C27 C28 1.493(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.403(11) . ?
C29 C34 1.387(12) . ?
C30 H30A 0.9300 . ?
C30 C31 1.377(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.404(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.507(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.408(11) . ?
C37 C42 1.370(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.377(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.398(14) . ?
C41 H41 0.9300 . ?
C41 C42 1.399(13) . ?
C42 H42 0.9300 . ?
Cl4 O13 1.419(7) . ?
Cl4 O14 1.458(7) . ?
Cl4 O15 1.432(8) . ?
Cl4 O16 1.414(8) . ?
Cl1 O1 1.428(9) . ?
Cl1 O2 1.434(11) . ?
Cl1 O3 1.409(7) . ?
Cl1 O4 1.436(10) . ?
Cl2 O5 1.362(10) . ?
Cl2 O6 1.412(8) . ?
Cl2 O7 1.492(9) . ?
Cl2 O8 1.407(6) . ?
Cl5 O17 1.449(7) . ?
Cl5 O18 1.445(8) . ?
Cl5 O19 1.423(7) . ?
Cl5 O20 1.408(8) . ?
Cl6 O21 1.438(6) . ?
Cl6 O22 1.452(8) . ?
Cl6 O23 1.429(7) . ?
Cl6 O24 1.426(7) . ?
Cl3 O9 1.435(7) . ?
Cl3 O10 1.416(9) . ?
Cl3 O11 1.438(8) . ?
Cl3 O12 1.440(9) . ?

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
N11 Cu2 N12 77.6(3) . . ?
N11 Cu2 N14 76.0(3) . . ?
N11 Cu2 N16 178.8(3) . . ?
N11 Cu2 N17 103.0(3) . . ?
N11 Cu2 N19 103.5(3) . . ?
N12 Cu2 N14 153.6(2) . . ?
N12 Cu2 N17 78.0(2) . . ?
N12 Cu2 N19 109.9(2) . . ?
N16 Cu2 N12 101.8(3) . . ?
N16 Cu2 N14 104.6(3) . . ?
N16 Cu2 N17 75.9(3) . . ?
N16 Cu2 N19 77.7(3) . . ?
N17 Cu2 N14 107.0(2) . . ?
N19 Cu2 N14 77.5(2) . . ?
N19 Cu2 N17 153.4(2) . . ?
C43 N11 Cu2 119.4(5) . . ?
C43 N11 C47 120.5(7) . . ?
C47 N11 Cu2 120.1(6) . . ?
N13 N12 Cu2 128.4(5) . . ?
C48 N12 Cu2 109.5(5) . . ?
C48 N12 N13 117.0(7) . . ?
N12 N13 H13 120.2 . . ?
N12 N13 C50 119.7(6) . . ?
C50 N13 H13 120.2 . . ?
N15 N14 Cu2 129.1(5) . . ?
C56 N14 Cu2 106.7(5) . . ?
C56 N14 N15 117.6(6) . . ?
N14 N15 H15 119.4 . . ?
N14 N15 C58 121.1(6) . . ?
C58 N15 H15 119.4 . . ?
C64 N16 Cu2 120.1(6) . . ?
C68 N16 Cu2 118.7(5) . . ?
C68 N16 C64 121.2(7) . . ?
N18 N17 Cu2 128.2(5) . . ?
C69 N17 Cu2 107.6(5) . . ?
C69 N17 N18 117.3(6) . . ?
N17 N18 H18 119.2 . . ?
N17 N18 C71 121.5(6) . . ?
C71 N18 H18 119.2 . . ?
N20 N19 Cu2 126.1(5) . . ?
C77 N19 Cu2 108.0(5) . . ?
C77 N19 N20 119.3(7) . . ?
N19 N20 H20 119.4 . . ?
N19 N20 C79 121.2(6) . . ?
C79 N20 H20 119.4 . . ?
N11 C43 C44 121.5(8) . . ?
N11 C43 C48 115.7(7) . . ?
C44 C43 C48 122.8(8) . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.6(9) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(8) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(8) . . ?
C47 C46 H46 120.1 . . ?
N11 C47 C46 119.9(8) . . ?
N11 C47 C56 116.9(7) . . ?
C46 C47 C56 123.2(7) . . ?
N12 C48 C43 114.7(7) . . ?
N12 C48 C49 124.2(7) . . ?
C49 C48 C43 121.1(8) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N13 119.5(8) . . ?
C51 C50 C55 118.6(8) . . ?
C55 C50 N13 121.9(7) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(9) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(8) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.1(9) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.1(9) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 H55 119.7 . . ?
C54 C55 C50 120.6(7) . . ?
C54 C55 H55 119.7 . . ?
N14 C56 C47 115.6(6) . . ?
N14 C56 C57 123.0(8) . . ?
C47 C56 C57 121.3(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N15 C58 C59 121.6(8) . . ?
C63 C58 N15 119.9(8) . . ?
C63 C58 C59 118.5(8) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.4(8) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 121.1(9) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 120.9 . . ?
C60 C61 C62 118.2(9) . . ?
C62 C61 H61 120.9 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.3(9) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 H63 119.9 . . ?
C62 C63 C58 120.3(8) . . ?
C62 C63 H63 119.9 . . ?
N16 C64 C65 120.0(8) . . ?
N16 C64 C69 116.1(7) . . ?
C65 C64 C69 123.8(7) . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.3(8) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.6(9) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.5(8) . . ?
C68 C67 H67 120.2 . . ?
N16 C68 C67 120.5(7) . . ?
N16 C68 C77 116.5(7) . . ?
C67 C68 C77 123.0(8) . . ?
N17 C69 C64 115.5(6) . . ?
N17 C69 C70 123.1(7) . . ?
C64 C69 C70 121.4(7) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N18 C71 C72 118.6(7) . . ?
N18 C71 C76 121.7(8) . . ?
C76 C71 C72 119.8(8) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.3(8) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.6(9) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 120.8 . . ?
C75 C74 C73 118.5(8) . . ?
C75 C74 H74 120.8 . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.4(8) . . ?
C76 C75 H75 119.3 . . ?
C71 C76 H76 120.3 . . ?
C75 C76 C71 119.4(8) . . ?
C75 C76 H76 120.3 . . ?
N19 C77 C68 115.2(7) . . ?
N19 C77 C78 123.8(7) . . ?
C68 C77 C78 121.0(7) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N20 C79 C80 122.0(7) . . ?
C84 C79 N20 118.0(8) . . ?
C84 C79 C80 120.0(9) . . ?
C79 C80 H80 120.6 . . ?
C79 C80 C81 118.8(8) . . ?
C81 C80 H80 120.6 . . ?
C80 C81 H81 119.7 . . ?
C82 C81 C80 120.6(9) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 119.9 . . ?
C81 C82 C83 120.2(10) . . ?
C83 C82 H82 119.9 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0(9) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 H84 119.8 . . ?
C83 C84 C79 120.3(9) . . ?
C83 C84 H84 119.8 . . ?
N21 Cu3 N22 76.9(3) . . ?
N21 Cu3 N24 76.6(3) . . ?
N21 Cu3 N26 178.0(3) . . ?
N21 Cu3 N27 101.2(3) . . ?
N21 Cu3 N29 104.3(3) . . ?
N24 Cu3 N22 153.4(2) . . ?
N26 Cu3 N22 101.5(3) . . ?
N26 Cu3 N24 105.1(3) . . ?
N26 Cu3 N27 77.3(3) . . ?
N26 Cu3 N29 77.2(3) . . ?
N27 Cu3 N22 80.0(3) . . ?
N27 Cu3 N24 107.8(3) . . ?
N27 Cu3 N29 154.5(2) . . ?
N29 Cu3 N22 106.0(3) . . ?
N29 Cu3 N24 78.1(3) . . ?
C85 N21 Cu3 118.2(6) . . ?
C89 N21 Cu3 119.3(6) . . ?
C89 N21 C85 122.5(7) . . ?
N23 N22 Cu3 127.4(5) . . ?
C90 N22 Cu3 109.1(6) . . ?
C90 N22 N23 117.5(8) . . ?
N22 N23 H23 120.3 . . ?
N22 N23 C92 119.4(7) . . ?
C92 N23 H23 120.3 . . ?
N25 N24 Cu3 127.2(5) . . ?
C98 N24 Cu3 110.3(6) . . ?
C98 N24 N25 118.1(8) . . ?
N24 N25 H25 119.8 . . ?
N24 N25 C100 120.4(8) . . ?
C100 N25 H25 119.8 . . ?
C106 N26 Cu3 118.3(6) . . ?
C106 N26 C110 122.6(7) . . ?
C110 N26 Cu3 119.1(6) . . ?
N28 N27 Cu3 126.2(5) . . ?
C111 N27 Cu3 109.5(7) . . ?
C111 N27 N28 119.4(9) . . ?
N27 N28 H28 119.6 . . ?
N27 N28 C113 120.7(8) . . ?
C113 N28 H28 119.6 . . ?
N30 N29 Cu3 127.9(5) . . ?
C119 N29 Cu3 110.5(6) . . ?
C119 N29 N30 116.6(8) . . ?
N29 N30 H30 119.9 . . ?
N29 N30 C121 120.2(7) . . ?
C121 N30 H30 119.9 . . ?
N21 C85 C86 120.1(9) . . ?
N21 C85 C90 117.6(7) . . ?
C86 C85 C90 122.2(8) . . ?
C85 C86 H86 121.3 . . ?
C87 C86 C85 117.3(9) . . ?
C87 C86 H86 121.3 . . ?
C86 C87 H87 119.4 . . ?
C88 C87 C86 121.2(8) . . ?
C88 C87 H87 119.4 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.0(10) . . ?
C89 C88 H88 120.0 . . ?
N21 C89 C88 118.8(10) . . ?
N21 C89 C98 117.1(7) . . ?
C88 C89 C98 124.1(10) . . ?
N22 C90 C85 114.3(8) . . ?
N22 C90 C91 123.4(9) . . ?
C85 C90 C91 122.4(7) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 N23 122.3(8) . . ?
C93 C92 C97 120.9(8) . . ?
C97 C92 N23 116.8(8) . . ?
C92 C93 H93 120.4 . . ?
C92 C93 C94 119.1(9) . . ?
C94 C93 H93 120.4 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.2(9) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 119.8 . . ?
C96 C95 C94 120.5(8) . . ?
C96 C95 H95 119.8 . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 119.9(9) . . ?
C97 C96 H96 120.0 . . ?
C92 C97 C96 119.4(9) . . ?
C92 C97 H97 120.3 . . ?
C96 C97 H97 120.3 . . ?
N24 C98 C89 114.9(8) . . ?
N24 C98 C99 122.0(9) . . ?
C89 C98 C99 123.1(8) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 N25 117.6(8) . . ?
C105 C100 N25 121.2(8) . . ?
C105 C100 C101 121.2(8) . . ?
C100 C101 H101 120.1 . . ?
C100 C101 C102 119.7(9) . . ?
C102 C101 H101 120.1 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0(9) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.1 . . ?
C102 C103 C104 119.7(8) . . ?
C104 C103 H103 120.1 . . ?
C103 C104 H104 119.6 . . ?
C103 C104 C105 120.9(9) . . ?
C105 C104 H104 119.6 . . ?
C100 C105 C104 118.5(8) . . ?
C100 C105 H105 120.8 . . ?
C104 C105 H105 120.8 . . ?
N26 C106 C107 120.6(10) . . ?
N26 C106 C111 116.6(7) . . ?
C107 C106 C111 122.6(9) . . ?
C106 C107 H107 120.9 . . ?
C108 C107 C106 118.2(10) . . ?
C108 C107 H107 120.9 . . ?
C107 C108 H108 119.8 . . ?
C107 C108 C109 120.4(7) . . ?
C109 C108 H108 119.8 . . ?
C108 C109 H109 120.6 . . ?
C110 C109 C108 118.8(10) . . ?
C110 C109 H109 120.6 . . ?
N26 C110 C109 119.3(10) . . ?
N26 C110 C119 116.8(7) . . ?
C109 C110 C119 123.9(10) . . ?
N27 C111 C106 115.7(9) . . ?
N27 C111 C112 120.7(9) . . ?
C106 C111 C112 123.4(8) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C114 C113 N28 121.9(8) . . ?
C118 C113 N28 117.1(9) . . ?
C118 C113 C114 121.0(8) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 C113 120.4(8) . . ?
C115 C114 H114 119.8 . . ?
C114 C115 H115 120.4 . . ?
C116 C115 C114 119.2(9) . . ?
C116 C115 H115 120.4 . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 119.9(8) . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 119.3 . . ?
C118 C117 C116 121.4(9) . . ?
C118 C117 H117 119.3 . . ?
C113 C118 C117 118.1(9) . . ?
C113 C118 H118 121.0 . . ?
C117 C118 H118 121.0 . . ?
N29 C119 C110 114.2(8) . . ?
N29 C119 C120 124.0(9) . . ?
C120 C119 C110 121.7(8) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 N30 117.6(8) . . ?
C126 C121 N30 122.2(8) . . ?
C126 C121 C122 120.0(8) . . ?
C121 C122 H122 120.4 . . ?
C121 C122 C123 119.3(9) . . ?
C123 C122 H122 120.4 . . ?
C122 C123 H123 119.7 . . ?
C124 C123 C122 120.7(9) . . ?
C124 C123 H123 119.7 . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C125 120.0(8) . . ?
C125 C124 H124 120.0 . . ?
C124 C125 H125 119.8 . . ?
C124 C125 C126 120.3(9) . . ?
C126 C125 H125 119.8 . . ?
C121 C126 H126 120.1 . . ?
C125 C126 C121 119.7(8) . . ?
C125 C126 H126 120.1 . . ?
N1 Cu1 N2 76.6(3) . . ?
N1 Cu1 N4 77.0(3) . . ?
N1 Cu1 N6 178.1(3) . . ?
N1 Cu1 N7 103.1(3) . . ?
N1 Cu1 N9 103.9(3) . . ?
N4 Cu1 N2 153.6(2) . . ?
N4 Cu1 N7 109.0(3) . . ?
N4 Cu1 N9 78.0(2) . . ?
N6 Cu1 N2 105.2(3) . . ?
N6 Cu1 N4 101.3(2) . . ?
N6 Cu1 N7 76.7(3) . . ?
N6 Cu1 N9 76.4(3) . . ?
N7 Cu1 N2 77.8(2) . . ?
N7 Cu1 N9 153.0(2) . . ?
N9 Cu1 N2 107.9(2) . . ?
C1 N1 Cu1 119.0(6) . . ?
C5 N1 Cu1 119.5(5) . . ?
C5 N1 C1 121.5(7) . . ?
N1 C1 C2 119.0(8) . . ?
N1 C1 C6 117.5(7) . . ?
C2 C1 C6 123.4(7) . . ?
N3 N2 Cu1 128.5(5) . . ?
C6 N2 Cu1 107.8(5) . . ?
C6 N2 N3 118.8(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2 120.5 . . ?
N2 N3 H3 118.5 . . ?
N2 N3 C8 123.1(6) . . ?
C8 N3 H3 118.5 . . ?
C2 C3 H3A 119.7 . . ?
C2 C3 C4 120.6(8) . . ?
C4 C3 H3A 119.7 . . ?
N5 N4 Cu1 126.5(5) . . ?
C14 N4 Cu1 109.3(5) . . ?
C14 N4 N5 118.0(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(8) . . ?
C5 C4 H4 120.6 . . ?
N4 N5 H5 119.5 . . ?
N4 N5 C16 120.9(6) . . ?
C16 N5 H5 119.5 . . ?
N1 C5 C4 120.9(7) . . ?
N1 C5 C14 116.5(7) . . ?
C4 C5 C14 122.6(8) . . ?
C22 N6 Cu1 119.7(5) . . ?
C22 N6 C26 121.1(7) . . ?
C26 N6 Cu1 119.0(5) . . ?
C1 C6 C7 120.9(7) . . ?
N2 C6 C1 115.5(6) . . ?
N2 C6 C7 123.5(8) . . ?
N8 N7 Cu1 125.6(5) . . ?
C27 N7 Cu1 108.0(5) . . ?
C27 N7 N8 118.9(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 N8 H8 119.7 . . ?
N7 N8 C29 120.6(7) . . ?
C29 N8 H8 119.7 . . ?
N3 C8 C9 118.9(7) . . ?
C13 C8 N3 121.1(8) . . ?
C13 C8 C9 120.0(8) . . ?
N10 N9 Cu1 129.4(5) . . ?
C35 N9 Cu1 107.6(5) . . ?
C35 N9 N10 117.7(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(8) . . ?
C10 C9 H9 120.8 . . ?
N9 N10 H10 119.2 . . ?
N9 N10 C37 121.6(6) . . ?
C37 N10 H10 119.2 . . ?
C9 C10 H10A 118.6 . . ?
C9 C10 C11 122.8(9) . . ?
C11 C10 H10A 118.6 . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.3(8) . . ?
C12 C11 H11 121.3 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(8) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13A 120.0 . . ?
C12 C13 C8 120.1(8) . . ?
C12 C13 H13A 120.0 . . ?
N4 C14 C5 114.4(7) . . ?
N4 C14 C15 124.3(7) . . ?
C5 C14 C15 121.2(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 122.1(7) . . ?
N5 C16 C21 118.7(7) . . ?
C21 C16 C17 119.2(8) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(8) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C17 C18 C19 120.8(9) . . ?
C19 C18 H18A 119.6 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 117.9(9) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 C19 121.7(8) . . ?
C21 C20 H20A 119.1 . . ?
C16 C21 H21 120.2 . . ?
C20 C21 C16 119.7(9) . . ?
C20 C21 H21 120.2 . . ?
N6 C22 C23 121.1(7) . . ?
N6 C22 C27 115.2(7) . . ?
C23 C22 C27 123.7(8) . . ?
C22 C23 H23A 120.8 . . ?
C24 C23 C22 118.5(8) . . ?
C24 C23 H23A 120.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(8) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25A 120.3 . . ?
C24 C25 C26 119.3(7) . . ?
C26 C25 H25A 120.3 . . ?
N6 C26 C25 119.8(8) . . ?
N6 C26 C35 116.8(7) . . ?
C25 C26 C35 123.4(7) . . ?
N7 C27 C22 115.2(7) . . ?
N7 C27 C28 124.2(7) . . ?
C22 C27 C28 120.6(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 C30 117.9(8) . . ?
C34 C29 N8 121.9(7) . . ?
C34 C29 C30 120.2(8) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 C29 119.3(9) . . ?
C31 C30 H30A 120.3 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(9) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(9) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(9) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.7(7) . . ?
C33 C34 H34 120.1 . . ?
N9 C35 C26 116.1(6) . . ?
N9 C35 C36 123.0(8) . . ?
C26 C35 C36 120.9(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 C37 C38 121.3(8) . . ?
C42 C37 N10 118.2(7) . . ?
C42 C37 C38 120.5(8) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(8) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.9(8) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(9) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(9) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 119.9(8) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
O13 Cl4 O14 109.6(5) . . ?
O13 Cl4 O15 108.5(5) . . ?
O15 Cl4 O14 108.8(4) . . ?
O16 Cl4 O13 111.2(5) . . ?
O16 Cl4 O14 109.1(5) . . ?
O16 Cl4 O15 109.6(6) . . ?
O1 Cl1 O2 108.6(8) . . ?
O1 Cl1 O4 111.5(8) . . ?
O2 Cl1 O4 109.6(6) . . ?
O3 Cl1 O1 109.0(6) . . ?
O3 Cl1 O2 109.0(5) . . ?
O3 Cl1 O4 109.0(7) . . ?
O5 Cl2 O6 114.9(6) . . ?
O5 Cl2 O7 106.9(6) . . ?
O5 Cl2 O8 112.5(6) . . ?
O6 Cl2 O7 103.5(5) . . ?
O8 Cl2 O6 111.5(5) . . ?
O8 Cl2 O7 106.8(5) . . ?
O18 Cl5 O17 108.4(4) . . ?
O19 Cl5 O17 109.9(5) . . ?
O19 Cl5 O18 108.5(5) . . ?
O20 Cl5 O17 110.9(5) . . ?
O20 Cl5 O18 108.9(6) . . ?
O20 Cl5 O19 110.2(4) . . ?
O21 Cl6 O22 108.7(4) . . ?
O23 Cl6 O21 109.9(5) . . ?
O23 Cl6 O22 109.9(5) . . ?
O24 Cl6 O21 109.2(4) . . ?
O24 Cl6 O22 109.4(5) . . ?
O24 Cl6 O23 109.7(5) . . ?
O9 Cl3 O11 108.9(5) . . ?
O9 Cl3 O12 109.4(4) . . ?
O10 Cl3 O9 109.6(5) . . ?
O10 Cl3 O11 108.4(5) . . ?
O10 Cl3 O12 110.2(6) . . ?
O11 Cl3 O12 110.3(6) . . ?

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
Cu2 N11 C43 C44 178.1(7) . . . . ?
Cu2 N11 C43 C48 -4.1(10) . . . . ?
Cu2 N11 C47 C46 179.5(6) . . . . ?
Cu2 N11 C47 C56 -1.9(10) . . . . ?
Cu2 N12 N13 C50 -46.9(10) . . . . ?
Cu2 N12 C48 C43 17.7(8) . . . . ?
Cu2 N12 C48 C49 -161.8(7) . . . . ?
Cu2 N14 N15 C58 -41.5(11) . . . . ?
Cu2 N14 C56 C47 22.4(8) . . . . ?
Cu2 N14 C56 C57 -156.6(7) . . . . ?
Cu2 N16 C64 C65 176.6(7) . . . . ?
Cu2 N16 C64 C69 -6.2(10) . . . . ?
Cu2 N16 C68 C67 -177.2(7) . . . . ?
Cu2 N16 C68 C77 0.6(10) . . . . ?
Cu2 N17 N18 C71 -40.4(11) . . . . ?
Cu2 N17 C69 C64 21.7(8) . . . . ?
Cu2 N17 C69 C70 -157.7(7) . . . . ?
Cu2 N19 N20 C79 -48.6(10) . . . . ?
Cu2 N19 C77 C68 21.2(8) . . . . ?
Cu2 N19 C77 C78 -158.0(7) . . . . ?
N11 C43 C44 C45 1.2(14) . . . . ?
N11 C43 C48 N12 -11.0(10) . . . . ?
N11 C43 C48 C49 168.6(8) . . . . ?
N11 C47 C56 N14 -16.7(11) . . . . ?
N11 C47 C56 C57 162.3(8) . . . . ?
N12 N13 C50 C51 155.0(8) . . . . ?
N12 N13 C50 C55 -25.4(12) . . . . ?
N13 N12 C48 C43 174.7(7) . . . . ?
N13 N12 C48 C49 -4.9(12) . . . . ?
N13 C50 C51 C52 179.8(9) . . . . ?
N13 C50 C55 C54 179.1(8) . . . . ?
N14 N15 C58 C59 -19.5(13) . . . . ?
N14 N15 C58 C63 160.9(8) . . . . ?
N15 N14 C56 C47 176.7(7) . . . . ?
N15 N14 C56 C57 -2.4(12) . . . . ?
N15 C58 C59 C60 175.0(8) . . . . ?
N15 C58 C63 C62 -179.0(9) . . . . ?
N16 C64 C65 C66 0.4(15) . . . . ?
N16 C64 C69 N17 -13.2(11) . . . . ?
N16 C64 C69 C70 166.2(7) . . . . ?
N16 C68 C77 N19 -16.7(11) . . . . ?
N16 C68 C77 C78 162.5(8) . . . . ?
N17 N18 C71 C72 153.6(8) . . . . ?
N17 N18 C71 C76 -27.3(12) . . . . ?
N18 N17 C69 C64 175.0(7) . . . . ?
N18 N17 C69 C70 -4.4(12) . . . . ?
N18 C71 C72 C73 -178.3(9) . . . . ?
N18 C71 C76 C75 178.8(8) . . . . ?
N19 N20 C79 C80 -21.0(13) . . . . ?
N19 N20 C79 C84 160.1(8) . . . . ?
N20 N19 C77 C68 174.5(7) . . . . ?
N20 N19 C77 C78 -4.7(12) . . . . ?
N20 C79 C80 C81 177.1(8) . . . . ?
N20 C79 C84 C83 -177.5(9) . . . . ?
C43 N11 C47 C46 -1.4(12) . . . . ?
C43 N11 C47 C56 177.2(7) . . . . ?
C43 C44 C45 C46 1.2(15) . . . . ?
C44 C43 C48 N12 166.8(8) . . . . ?
C44 C43 C48 C49 -13.6(13) . . . . ?
C44 C45 C46 C47 -3.5(15) . . . . ?
C45 C46 C47 N11 3.6(14) . . . . ?
C45 C46 C47 C56 -174.9(9) . . . . ?
C46 C47 C56 N14 161.8(8) . . . . ?
C46 C47 C56 C57 -19.1(13) . . . . ?
C47 N11 C43 C44 -1.0(12) . . . . ?
C47 N11 C43 C48 176.8(7) . . . . ?
C48 N12 N13 C50 161.2(8) . . . . ?
C48 C43 C44 C45 -176.5(9) . . . . ?
C50 C51 C52 C53 1.3(15) . . . . ?
C51 C50 C55 C54 -1.3(13) . . . . ?
C51 C52 C53 C54 -1.8(16) . . . . ?
C52 C53 C54 C55 0.7(15) . . . . ?
C53 C54 C55 C50 0.8(14) . . . . ?
C55 C50 C51 C52 0.2(13) . . . . ?
C56 N14 N15 C58 170.9(8) . . . . ?
C58 C59 C60 C61 4.9(14) . . . . ?
C59 C58 C63 C62 1.3(14) . . . . ?
C59 C60 C61 C62 -0.3(15) . . . . ?
C60 C61 C62 C63 -3.8(15) . . . . ?
C61 C62 C63 C58 3.3(15) . . . . ?
C63 C58 C59 C60 -5.4(13) . . . . ?
C64 N16 C68 C67 0.0(13) . . . . ?
C64 N16 C68 C77 177.8(7) . . . . ?
C64 C65 C66 C67 0.2(17) . . . . ?
C65 C64 C69 N17 163.8(8) . . . . ?
C65 C64 C69 C70 -16.8(13) . . . . ?
C65 C66 C67 C68 -0.7(17) . . . . ?
C66 C67 C68 N16 0.6(15) . . . . ?
C66 C67 C68 C77 -177.0(9) . . . . ?
C67 C68 C77 N19 160.9(9) . . . . ?
C67 C68 C77 C78 -19.8(13) . . . . ?
C68 N16 C64 C65 -0.5(13) . . . . ?
C68 N16 C64 C69 176.6(7) . . . . ?
C69 N17 N18 C71 172.5(8) . . . . ?
C69 C64 C65 C66 -176.5(9) . . . . ?
C71 C72 C73 C74 -1.2(15) . . . . ?
C72 C71 C76 C75 -2.1(13) . . . . ?
C72 C73 C74 C75 -0.7(15) . . . . ?
C73 C74 C75 C76 1.2(15) . . . . ?
C74 C75 C76 C71 0.2(14) . . . . ?
C76 C71 C72 C73 2.6(13) . . . . ?
C77 N19 N20 C79 163.4(8) . . . . ?
C79 C80 C81 C82 1.8(15) . . . . ?
C80 C79 C84 C83 3.6(14) . . . . ?
C80 C81 C82 C83 0.8(17) . . . . ?
C81 C82 C83 C84 -1.3(17) . . . . ?
C82 C83 C84 C79 -1.0(16) . . . . ?
C84 C79 C80 C81 -4.0(13) . . . . ?
Cu3 N21 C85 C86 176.3(6) . . . . ?
Cu3 N21 C85 C90 -0.2(10) . . . . ?
Cu3 N21 C89 C88 -175.4(7) . . . . ?
Cu3 N21 C89 C98 2.7(10) . . . . ?
Cu3 N22 N23 C92 51.3(11) . . . . ?
Cu3 N22 C90 C85 -21.1(10) . . . . ?
Cu3 N22 C90 C91 159.2(8) . . . . ?
Cu3 N24 N25 C100 42.1(11) . . . . ?
Cu3 N24 C98 C89 -13.8(9) . . . . ?
Cu3 N24 C98 C99 167.2(7) . . . . ?
Cu3 N26 C106 C107 177.6(7) . . . . ?
Cu3 N26 C106 C111 2.5(11) . . . . ?
Cu3 N26 C110 C109 -176.4(7) . . . . ?
Cu3 N26 C110 C119 1.8(10) . . . . ?
Cu3 N27 N28 C113 54.7(10) . . . . ?
Cu3 N27 C111 C106 -16.6(10) . . . . ?
Cu3 N27 C111 C112 159.8(8) . . . . ?
Cu3 N29 N30 C121 43.2(11) . . . . ?
Cu3 N29 C119 C110 -15.5(9) . . . . ?
Cu3 N29 C119 C120 166.8(8) . . . . ?
N21 C85 C86 C87 -0.6(13) . . . . ?
N21 C85 C90 N22 16.2(12) . . . . ?
N21 C85 C90 C91 -164.1(9) . . . . ?
N21 C89 C98 N24 8.8(12) . . . . ?
N21 C89 C98 C99 -172.3(9) . . . . ?
N22 N23 C92 C93 16.4(13) . . . . ?
N22 N23 C92 C97 -165.3(8) . . . . ?
N23 N22 C90 C85 -176.2(8) . . . . ?
N23 N22 C90 C91 4.2(14) . . . . ?
N23 C92 C93 C94 179.0(8) . . . . ?
N23 C92 C97 C96 -178.7(8) . . . . ?
N24 N25 C100 C101 -151.7(8) . . . . ?
N24 N25 C100 C105 32.0(13) . . . . ?
N25 N24 C98 C89 -171.8(8) . . . . ?
N25 N24 C98 C99 9.2(13) . . . . ?
N25 C100 C101 C102 -176.1(8) . . . . ?
N25 C100 C105 C104 177.7(8) . . . . ?
N26 C106 C107 C108 -0.2(14) . . . . ?
N26 C106 C111 N27 11.0(13) . . . . ?
N26 C106 C111 C112 -165.3(9) . . . . ?
N26 C110 C119 N29 10.5(12) . . . . ?
N26 C110 C119 C120 -171.8(8) . . . . ?
N27 N28 C113 C114 13.7(13) . . . . ?
N27 N28 C113 C118 -170.0(8) . . . . ?
N28 N27 C111 C106 -173.3(8) . . . . ?
N28 N27 C111 C112 3.1(14) . . . . ?
N28 C113 C114 C115 178.9(8) . . . . ?
N28 C113 C118 C117 -177.2(9) . . . . ?
N29 N30 C121 C122 -152.6(8) . . . . ?
N29 N30 C121 C126 31.8(13) . . . . ?
N30 N29 C119 C110 -172.5(7) . . . . ?
N30 N29 C119 C120 9.9(13) . . . . ?
N30 C121 C122 C123 -174.8(8) . . . . ?
N30 C121 C126 C125 175.8(8) . . . . ?
C85 N21 C89 C88 2.7(13) . . . . ?
C85 N21 C89 C98 -179.3(8) . . . . ?
C85 C86 C87 C88 1.9(15) . . . . ?
C86 C85 C90 N22 -160.1(9) . . . . ?
C86 C85 C90 C91 19.5(14) . . . . ?
C86 C87 C88 C89 -1.1(15) . . . . ?
C87 C88 C89 N21 -1.2(14) . . . . ?
C87 C88 C89 C98 -179.1(9) . . . . ?
C88 C89 C98 N24 -173.3(8) . . . . ?
C88 C89 C98 C99 5.6(14) . . . . ?
C89 N21 C85 C86 -1.8(13) . . . . ?
C89 N21 C85 C90 -178.2(8) . . . . ?
C90 N22 N23 C92 -158.8(8) . . . . ?
C90 C85 C86 C87 175.7(9) . . . . ?
C92 C93 C94 C95 0.4(13) . . . . ?
C93 C92 C97 C96 -0.4(14) . . . . ?
C93 C94 C95 C96 -2.0(14) . . . . ?
C94 C95 C96 C97 2.4(15) . . . . ?
C95 C96 C97 C92 -1.2(15) . . . . ?
C97 C92 C93 C94 0.8(13) . . . . ?
C98 N24 N25 C100 -164.1(8) . . . . ?
C100 C101 C102 C103 -1.2(13) . . . . ?
C101 C100 C105 C104 1.5(13) . . . . ?
C101 C102 C103 C104 0.5(14) . . . . ?
C102 C103 C104 C105 1.3(14) . . . . ?
C103 C104 C105 C100 -2.2(13) . . . . ?
C105 C100 C101 C102 0.2(13) . . . . ?
C106 N26 C110 C109 3.5(13) . . . . ?
C106 N26 C110 C119 -178.3(8) . . . . ?
C106 C107 C108 C109 1.3(14) . . . . ?
C107 C106 C111 N27 -164.0(9) . . . . ?
C107 C106 C111 C112 19.7(15) . . . . ?
C107 C108 C109 C110 -0.1(15) . . . . ?
C108 C109 C110 N26 -2.2(13) . . . . ?
C108 C109 C110 C119 179.7(9) . . . . ?
C109 C110 C119 N29 -171.4(8) . . . . ?
C109 C110 C119 C120 6.4(14) . . . . ?
C110 N26 C106 C107 -2.3(13) . . . . ?
C110 N26 C106 C111 -177.4(8) . . . . ?
C111 N27 N28 C113 -152.8(9) . . . . ?
C111 C106 C107 C108 174.6(9) . . . . ?
C113 C114 C115 C116 -2.3(14) . . . . ?
C114 C113 C118 C117 -0.9(14) . . . . ?
C114 C115 C116 C117 0.0(15) . . . . ?
C115 C116 C117 C118 1.9(16) . . . . ?
C116 C117 C118 C113 -1.5(15) . . . . ?
C118 C113 C114 C115 2.8(14) . . . . ?
C119 N29 N30 C121 -164.5(8) . . . . ?
C121 C122 C123 C124 -2.0(14) . . . . ?
C122 C121 C126 C125 0.3(13) . . . . ?
C122 C123 C124 C125 1.9(15) . . . . ?
C123 C124 C125 C126 -0.7(14) . . . . ?
C124 C125 C126 C121 -0.5(13) . . . . ?
C126 C121 C122 C123 0.9(13) . . . . ?
Cu1 N1 C1 C2 179.7(6) . . . . ?
Cu1 N1 C1 C6 -3.9(10) . . . . ?
Cu1 N1 C5 C4 176.6(6) . . . . ?
Cu1 N1 C5 C14 -5.7(10) . . . . ?
Cu1 N2 N3 C8 -40.8(11) . . . . ?
Cu1 N2 C6 C1 19.4(8) . . . . ?
Cu1 N2 C6 C7 -158.6(7) . . . . ?
Cu1 N4 N5 C16 -52.4(10) . . . . ?
Cu1 N4 C14 C5 17.6(8) . . . . ?
Cu1 N4 C14 C15 -160.6(7) . . . . ?
Cu1 N6 C22 C23 -173.6(6) . . . . ?
Cu1 N6 C22 C27 3.8(9) . . . . ?
Cu1 N6 C26 C25 171.5(6) . . . . ?
Cu1 N6 C26 C35 -9.1(9) . . . . ?
Cu1 N7 N8 C29 -50.2(10) . . . . ?
Cu1 N7 C27 C22 24.9(8) . . . . ?
Cu1 N7 C27 C28 -154.8(7) . . . . ?
Cu1 N9 N10 C37 -33.9(11) . . . . ?
Cu1 N9 C35 C26 18.6(8) . . . . ?
Cu1 N9 C35 C36 -161.6(6) . . . . ?
N1 C1 C2 C3 4.6(14) . . . . ?
N1 C1 C6 N2 -12.9(11) . . . . ?
N1 C1 C6 C7 165.2(8) . . . . ?
N1 C5 C14 N4 -10.0(11) . . . . ?
N1 C5 C14 C15 168.3(8) . . . . ?
C1 N1 C5 C4 -2.0(12) . . . . ?
C1 N1 C5 C14 175.7(7) . . . . ?
C1 C2 C3 C4 -4.0(15) . . . . ?
N2 N3 C8 C9 165.8(8) . . . . ?
N2 N3 C8 C13 -15.6(13) . . . . ?
C2 C1 C6 N2 163.3(8) . . . . ?
C2 C1 C6 C7 -18.6(12) . . . . ?
C2 C3 C4 C5 0.4(15) . . . . ?
N3 N2 C6 C1 176.7(7) . . . . ?
N3 N2 C6 C7 -1.4(12) . . . . ?
N3 C8 C9 C10 -179.5(9) . . . . ?
N3 C8 C13 C12 175.4(8) . . . . ?
C3 C4 C5 N1 2.7(13) . . . . ?
C3 C4 C5 C14 -174.9(8) . . . . ?
N4 N5 C16 C17 -21.2(12) . . . . ?
N4 N5 C16 C21 157.7(8) . . . . ?
C4 C5 C14 N4 167.7(8) . . . . ?
C4 C5 C14 C15 -14.1(12) . . . . ?
N5 N4 C14 C5 171.7(7) . . . . ?
N5 N4 C14 C15 -6.5(12) . . . . ?
N5 C16 C17 C18 178.5(8) . . . . ?
N5 C16 C21 C20 -177.9(8) . . . . ?
C5 N1 C1 C2 -1.7(12) . . . . ?
C5 N1 C1 C6 174.7(7) . . . . ?
N6 C22 C23 C24 1.6(13) . . . . ?
N6 C22 C27 N7 -21.4(11) . . . . ?
N6 C22 C27 C28 158.3(8) . . . . ?
N6 C26 C35 N9 -9.1(11) . . . . ?
N6 C26 C35 C36 171.1(7) . . . . ?
C6 C1 C2 C3 -171.5(9) . . . . ?
C6 N2 N3 C8 167.2(8) . . . . ?
N7 N8 C29 C30 160.9(8) . . . . ?
N7 N8 C29 C34 -19.9(12) . . . . ?
N8 N7 C27 C22 176.3(7) . . . . ?
N8 N7 C27 C28 -3.5(13) . . . . ?
N8 C29 C30 C31 -178.9(9) . . . . ?
N8 C29 C34 C33 177.8(8) . . . . ?
C8 C9 C10 C11 3.7(16) . . . . ?
N9 N10 C37 C38 -31.1(13) . . . . ?
N9 N10 C37 C42 152.3(8) . . . . ?
C9 C8 C13 C12 -6.0(13) . . . . ?
C9 C10 C11 C12 -4.9(16) . . . . ?
N10 N9 C35 C26 175.4(7) . . . . ?
N10 N9 C35 C36 -4.8(12) . . . . ?
N10 C37 C38 C39 178.1(8) . . . . ?
N10 C37 C42 C41 -179.1(9) . . . . ?
C10 C11 C12 C13 0.7(14) . . . . ?
C11 C12 C13 C8 4.7(13) . . . . ?
C13 C8 C9 C10 1.9(15) . . . . ?
C14 N4 N5 C16 158.4(8) . . . . ?
C16 C17 C18 C19 -0.1(14) . . . . ?
C17 C16 C21 C20 1.0(13) . . . . ?
C17 C18 C19 C20 0.0(15) . . . . ?
C18 C19 C20 C21 0.6(15) . . . . ?
C19 C20 C21 C16 -1.2(15) . . . . ?
C21 C16 C17 C18 -0.4(13) . . . . ?
C22 N6 C26 C25 -3.0(12) . . . . ?
C22 N6 C26 C35 176.5(7) . . . . ?
C22 C23 C24 C25 -1.9(14) . . . . ?
C23 C22 C27 N7 155.8(8) . . . . ?
C23 C22 C27 C28 -24.5(13) . . . . ?
C23 C24 C25 C26 -0.2(14) . . . . ?
C24 C25 C26 N6 2.6(13) . . . . ?
C24 C25 C26 C35 -176.8(8) . . . . ?
C25 C26 C35 N9 170.3(8) . . . . ?
C25 C26 C35 C36 -9.5(12) . . . . ?
C26 N6 C22 C23 0.8(12) . . . . ?
C26 N6 C22 C27 178.1(7) . . . . ?
C27 N7 N8 C29 163.9(8) . . . . ?
C27 C22 C23 C24 -175.5(8) . . . . ?
C29 C30 C31 C32 0.4(17) . . . . ?
C30 C29 C34 C33 -3.1(13) . . . . ?
C30 C31 C32 C33 -1.6(17) . . . . ?
C31 C32 C33 C34 0.4(17) . . . . ?
C32 C33 C34 C29 2.0(15) . . . . ?
C34 C29 C30 C31 1.9(15) . . . . ?
C35 N9 N10 C37 175.3(8) . . . . ?
C37 C38 C39 C40 4.2(14) . . . . ?
C38 C37 C42 C41 4.4(14) . . . . ?
C38 C39 C40 C41 -2.0(15) . . . . ?
C39 C40 C41 C42 0.8(15) . . . . ?
C40 C41 C42 C37 -2.1(15) . . . . ?
C42 C37 C38 C39 -5.5(13) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
3 13 -3 0.0332 2.9999 13.0000 -3.0000 -0.3517 -0.5576 -0.7696
1 -8 9 0.0151 1.0002 -7.9999 9.0000 0.4166 -0.1903 0.8870
-5 -8 -7 0.0377 -5.0001 -8.0000 -7.0000 -0.0554 0.9848 -0.0242
-7 6 -6 0.0480 -7.0001 6.0000 -6.0000 0.1461 0.4083 -0.8612
10 -2 -5 0.0290 9.9999 -2.0000 -5.0000 -0.9428 -0.1272 0.2645
-1 -5 11 0.0197 -0.9998 -4.9999 10.9999 0.6621 -0.3350 0.7274
0 13 4 0.0361 0.0001 13.0000 4.0000 0.2306 -0.7956 -0.5765
4 -13 -2 0.0096 4.0000 -13.0000 -2.0000 -0.3887 0.4892 0.8092
-9 0 8 0.0066 -8.9998 0.0001 7.9999 1.0377 0.0015 0.0171

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(2)
2 0.47(2)

####################################################################### 
# 
# 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_agc14
_database_code_depnum_ccdc_archive 'CCDC 2086267'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2016-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H38 Cu F12 N10 O4, 2(Cl O4)'
_chemical_formula_sum            'C46 H38 Cl2 Cu F12 N10 O12'
_chemical_formula_weight         1285.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C184 H152 Cl8 Cu4 F48 N40 O48'
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'
Cl Cl 0.3639 0.7018 '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'
F F 0.0727 0.0534 '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           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                   13.17337(16)
_cell_length_b                   21.4452(2)
_cell_length_c                   18.6491(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.1480(14)
_cell_angle_gamma                90
_cell_volume                     4977.00(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14576
_cell_measurement_temperature    120.01(16)
_cell_measurement_theta_max      73.6480
_cell_measurement_theta_min      4.0930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.690
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21817
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.830
_diffrn_reflns_theta_min         4.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   18.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7089  -57.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega   44.00  120.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000   68.0711 76

#__ type_ start__ end____ width___ exp.time_
  3 omega   99.00  126.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -30.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   84.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775   30.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  106.00  132.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000 -115.4109 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   85.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -30.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega   86.00  131.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775   30.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  8 omega  152.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775   30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  105.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775   30.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
 10 omega   75.00  102.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000  100.1429 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   73.00  102.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000   36.9548 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   72.00  101.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000  -29.6109 29

#__ type_ start__ end____ width___ exp.time_
 13 omega   69.00  101.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000  -56.8744 32

#__ type_ start__ end____ width___ exp.time_
 14 omega   64.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000 -115.4109 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   62.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000  -87.2968 37

#__ type_ start__ end____ width___ exp.time_
 16 omega   59.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000 -140.0595 46

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00   79.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000   -7.1446 42

#__ type_ start__ end____ width___ exp.time_
 18 omega   47.00  100.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000   10.2130 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   64.00  103.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000  123.3833 39

#__ type_ start__ end____ width___ exp.time_
 20 omega   54.00   79.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -65.0000  136.6922 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   36.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -64.0000  164.7176 69

#__ type_ start__ end____ width___ exp.time_
 22 omega   33.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7089  -65.0000  173.5039 37

#__ type_ start__ end____ width___ exp.time_
 23 omega   33.00   84.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -30.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
 24 omega   27.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7089   37.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 25 omega   33.00   61.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -30.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 26 omega  -76.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -65.0000  -99.5013 65

#__ type_ start__ end____ width___ exp.time_
 27 omega  -92.00  -17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -64.0000   57.0604 75

#__ type_ start__ end____ width___ exp.time_
 28 omega  -45.00  -12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -65.0000  129.7187 33

#__ type_ start__ end____ width___ exp.time_
 29 omega  -87.00  -61.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -65.0000  129.7187 26

#__ type_ start__ end____ width___ exp.time_
 30 omega  -98.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -62.0000    4.5174 80

#__ type_ start__ end____ width___ exp.time_
 31 omega  -66.00   20.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   65.0000 -162.9356 86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0253614000
_diffrn_orient_matrix_UB_12      0.0091466000
_diffrn_orient_matrix_UB_13      -0.0743177000
_diffrn_orient_matrix_UB_21      0.0863474000
_diffrn_orient_matrix_UB_22      0.0486207000
_diffrn_orient_matrix_UB_23      0.0395070000
_diffrn_orient_matrix_UB_31      0.0849810000
_diffrn_orient_matrix_UB_32      -0.0520682000
_diffrn_orient_matrix_UB_33      0.0238117000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4724
_reflns_number_total             4962
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.741
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+16.2180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          
'Disorder was present about both perchlorate anions. Oxygens were modelled at 50% occupancies and Cl-O distances restrained to 1.410(5).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-O7 = Cl2-O8 = Cl2-O9 = Cl2-O10
 1.41 with sigma of 0.01
 Cl1-O6 = Cl1-O3 = Cl1-O4 = Cl1-O5
 1.41 with sigma of 0.005
3. Others
 Fixed Sof: O3(0.5) O4(0.5) O5(0.5) O6(0.5) O7(0.5) O8(0.5) O9(0.5) O10(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), N3(H3), C3(H3A), C4(H4), N5(H5), C9(H9), C10(H10), C12(H12), C13(H13),
  C18(H18), C19(H19), C21(H21), C22(H22)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C)
;
_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
Cu1 Cu 0.5000 0.34945(2) 0.2500 0.02175(13) Uani 1 2 d S T P . .
F1 F -0.03895(15) 0.32389(11) 0.10231(13) 0.0709(7) Uani 1 1 d . . . . .
O1 O -0.01181(13) 0.26797(9) 0.01013(10) 0.0344(4) Uani 1 1 d . . . . .
N1 N 0.64319(14) 0.34966(8) 0.24449(10) 0.0222(4) Uani 1 1 d . . . . .
C1 C 0.67614(17) 0.30128(11) 0.21184(12) 0.0253(5) Uani 1 1 d . . . . .
F2 F -0.17039(12) 0.29827(9) 0.00344(11) 0.0547(5) Uani 1 1 d . . . . .
O2 O 0.2332(2) 0.43480(10) 0.49901(12) 0.0547(6) Uani 1 1 d . . . . .
N2 N 0.49861(14) 0.26664(8) 0.17244(10) 0.0205(4) Uani 1 1 d . . . . .
C2 C 0.7784(2) 0.30131(18) 0.20627(17) 0.0495(8) Uani 1 1 d . . . . .
H2 H 0.8029 0.2675 0.1854 0.059 Uiso 1 1 calc R . . . .
F3 F -0.09432(14) 0.22982(10) 0.08706(10) 0.0547(5) Uani 1 1 d . . . . .
N3 N 0.42321(15) 0.22079(8) 0.15244(11) 0.0251(4) Uani 1 1 d . . . . .
H3 H 0.4429 0.1824 0.1600 0.030 Uiso 1 1 calc R . . . .
C3 C 0.8431(2) 0.3526(2) 0.2324(2) 0.0768(14) Uani 1 1 d . . . . .
H3A H 0.9110 0.3539 0.2274 0.092 Uiso 1 1 calc R . . . .
F4 F 0.0823(2) 0.46099(13) 0.40831(13) 0.0809(7) Uani 1 1 d . . . . .
N4 N 0.57941(15) 0.43319(9) 0.32512(11) 0.0283(4) Uani 1 1 d . . . . .
C4 C 0.8091(2) 0.40130(19) 0.26549(17) 0.0553(9) Uani 1 1 d . . . . .
H4 H 0.8535 0.4356 0.2833 0.066 Uiso 1 1 calc R . . . .
F5 F 0.08214(19) 0.43499(11) 0.51982(13) 0.0745(6) Uani 1 1 d . . . . .
N5 N 0.52937(18) 0.47938(9) 0.35092(13) 0.0380(5) Uani 1 1 d . . . . .
H5 H 0.5446 0.5176 0.3447 0.046 Uiso 1 1 calc R . . . .
C5 C 0.70767(18) 0.39903(12) 0.27216(13) 0.0290(5) Uani 1 1 d . . . . .
F6 F 0.14647(19) 0.52312(10) 0.50249(13) 0.0721(6) Uani 1 1 d . . . . .
C6 C 0.59763(18) 0.25117(10) 0.18188(12) 0.0238(4) Uani 1 1 d . . . . .
C7 C 0.6328(2) 0.18794(12) 0.16625(16) 0.0361(6) Uani 1 1 d . . . . .
H7A H 0.6373 0.1607 0.2081 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.7021 0.1909 0.1599 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.5817 0.1715 0.1208 0.054 Uiso 1 1 calc GR . . . .
C8 C 0.31457(17) 0.23507(10) 0.11985(12) 0.0216(4) Uani 1 1 d . . . . .
C9 C 0.23934(19) 0.18830(11) 0.11790(12) 0.0266(5) Uani 1 1 d . . . . .
H9 H 0.2625 0.1498 0.1402 0.032 Uiso 1 1 calc R . . . .
C10 C 0.13101(19) 0.19919(11) 0.08294(13) 0.0291(5) Uani 1 1 d . . . . .
H10 H 0.0809 0.1681 0.0808 0.035 Uiso 1 1 calc R . . . .
C11 C 0.09829(18) 0.25696(11) 0.05125(12) 0.0266(5) Uani 1 1 d . . . . .
C12 C 0.17066(18) 0.30413(10) 0.05350(12) 0.0241(4) Uani 1 1 d . . . A 1
H12 H 0.1465 0.3429 0.0325 0.029 Uiso 1 1 calc R . . A 1
C13 C 0.27954(18) 0.29312(10) 0.08738(12) 0.0225(4) Uani 1 1 d . . . . .
H13 H 0.3291 0.3243 0.0885 0.027 Uiso 1 1 calc R . . A .
C14 C -0.0765(2) 0.28000(14) 0.05072(16) 0.0408(6) Uani 1 1 d . . . . .
C15 C 0.66415(19) 0.44830(11) 0.30798(14) 0.0314(5) Uani 1 1 d . . . . .
C16 C 0.7140(3) 0.51189(13) 0.31983(19) 0.0518(8) Uani 1 1 d . . . . .
H16A H 0.6770 0.5382 0.2777 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.7883 0.5087 0.3237 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.7086 0.5295 0.3657 0.078 Uiso 1 1 calc GR . . . .
C17 C 0.4545(2) 0.46668(11) 0.38690(14) 0.0325(5) Uani 1 1 d . . . . .
C18 C 0.4488(2) 0.40976(11) 0.42120(14) 0.0335(5) Uani 1 1 d . . . . .
H18 H 0.4963 0.3779 0.4205 0.040 Uiso 1 1 calc R . . . .
C19 C 0.3727(2) 0.40068(12) 0.45629(14) 0.0357(6) Uani 1 1 d . . . . .
H19 H 0.3679 0.3624 0.4784 0.043 Uiso 1 1 calc R . . . .
C20 C 0.3036(3) 0.44847(13) 0.45851(15) 0.0421(7) Uani 1 1 d . . . . .
C21 C 0.3087(3) 0.50553(13) 0.42603(17) 0.0509(8) Uani 1 1 d . . . . .
H21 H 0.2623 0.5376 0.4284 0.061 Uiso 1 1 calc R . . . .
C22 C 0.3832(3) 0.51426(12) 0.39023(16) 0.0446(7) Uani 1 1 d . . . . .
H22 H 0.3865 0.5525 0.3677 0.053 Uiso 1 1 calc R . . . .
C23 C 0.1373(3) 0.46292(17) 0.4816(2) 0.0601(9) Uani 1 1 d . . . . .
Cl1 Cl 0.5000 0.05560(4) 0.2500 0.0518(3) Uani 1 2 d DS T P . .
O3 O 0.5680(3) 0.09339(16) 0.2991(2) 0.0335(8) Uani 0.5 1 d D . . B 1
O4 O 0.5212(4) -0.00677(13) 0.2394(2) 0.0348(9) Uani 0.5 1 d D . . B 2
O5 O 0.3862(3) 0.0569(2) 0.2496(3) 0.0620(14) Uani 0.5 1 d D . . B 3
O6 O 0.5281(4) 0.08306(19) 0.3281(2) 0.0573(13) Uani 0.5 1 d D . . B 4
Cl2 Cl 0.0000 0.14673(3) 0.2500 0.02936(18) Uani 1 2 d DS T P . .
O7 O 0.1090(3) 0.15211(19) 0.2526(3) 0.0513(11) Uani 0.5 1 d D . . C 1
O8 O 0.0139(4) 0.10787(17) 0.1948(2) 0.0344(8) Uani 0.5 1 d D . . C 2
O9 O -0.0554(5) 0.11735(19) 0.1734(2) 0.0485(11) Uani 0.5 1 d D . . C 3
O10 O -0.0476(3) 0.20636(15) 0.2473(2) 0.0400(9) Uani 0.5 1 d D . . C 4


_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 N1 1.9225(18) 2_655 ?
Cu1 N1 1.9225(18) . ?
Cu1 N2 2.2867(18) . ?
Cu1 N2 2.2868(18) 2_655 ?
Cu1 N4 2.3065(19) 2_655 ?
Cu1 N4 2.3066(19) . ?
F1 C14 1.321(3) . ?
O1 C11 1.420(3) . ?
O1 C14 1.337(3) . ?
N1 C1 1.345(3) . ?
N1 C5 1.350(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.469(3) . ?
F2 C14 1.321(3) . ?
O2 C20 1.406(4) . ?
O2 C23 1.340(4) . ?
N2 N3 1.360(3) . ?
N2 C6 1.301(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(5) . ?
F3 C14 1.333(3) . ?
N3 H3 0.8600 . ?
N3 C8 1.393(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.362(5) . ?
F4 C23 1.321(4) . ?
N4 N5 1.362(3) . ?
N4 C15 1.299(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
F5 C23 1.317(4) . ?
N5 H5 0.8600 . ?
N5 C17 1.390(4) . ?
C5 C15 1.464(4) . ?
F6 C23 1.342(4) . ?
C6 C7 1.492(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.402(3) . ?
C8 C13 1.395(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(3) . ?
C11 C12 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9300 . ?
C15 C16 1.498(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.392(4) . ?
C17 C22 1.402(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(4) . ?
C20 C21 1.377(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(5) . ?
C22 H22 0.9300 . ?
Cl1 O3 1.326(3) 2_655 ?
Cl1 O3 1.326(3) . ?
Cl1 O4 1.394(3) 2_655 ?
Cl1 O4 1.394(3) . ?
Cl1 O5 1.497(3) . ?
Cl1 O5 1.497(3) 2_655 ?
Cl1 O6 1.500(4) . ?
Cl1 O6 1.500(4) 2_655 ?
Cl2 O7 1.426(4) 2 ?
Cl2 O7 1.426(4) . ?
Cl2 O8 1.382(3) . ?
Cl2 O8 1.382(3) 2 ?
Cl2 O9 1.512(4) . ?
Cl2 O9 1.512(4) 2 ?
Cl2 O10 1.418(3) 2 ?
Cl2 O10 1.418(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
N1 Cu1 N1 179.74(11) 2_655 . ?
N1 Cu1 N2 76.84(7) . . ?
N1 Cu1 N2 103.37(7) . 2_655 ?
N1 Cu1 N2 103.37(7) 2_655 . ?
N1 Cu1 N2 76.84(7) 2_655 2_655 ?
N1 Cu1 N4 102.90(7) . 2_655 ?
N1 Cu1 N4 76.89(8) . . ?
N1 Cu1 N4 102.90(7) 2_655 . ?
N1 Cu1 N4 76.89(8) 2_655 2_655 ?
N2 Cu1 N2 78.10(9) . 2_655 ?
N2 Cu1 N4 108.21(7) 2_655 . ?
N2 Cu1 N4 153.73(7) . . ?
N2 Cu1 N4 153.73(7) 2_655 2_655 ?
N2 Cu1 N4 108.21(7) . 2_655 ?
N4 Cu1 N4 77.74(9) 2_655 . ?
C14 O1 C11 116.99(19) . . ?
C1 N1 Cu1 119.37(15) . . ?
C1 N1 C5 121.48(19) . . ?
C5 N1 Cu1 119.14(16) . . ?
N1 C1 C2 120.0(2) . . ?
N1 C1 C6 116.43(18) . . ?
C2 C1 C6 123.6(2) . . ?
C23 O2 C20 120.8(2) . . ?
N3 N2 Cu1 126.05(13) . . ?
C6 N2 Cu1 108.23(14) . . ?
C6 N2 N3 117.55(18) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.7 . . ?
N2 N3 H3 119.5 . . ?
N2 N3 C8 120.94(18) . . ?
C8 N3 H3 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3A 119.5 . . ?
N5 N4 Cu1 127.24(15) . . ?
C15 N4 Cu1 107.45(16) . . ?
C15 N4 N5 117.4(2) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
N4 N5 H5 119.0 . . ?
N4 N5 C17 122.0(2) . . ?
C17 N5 H5 119.0 . . ?
N1 C5 C4 119.9(3) . . ?
N1 C5 C15 116.7(2) . . ?
C4 C5 C15 123.4(2) . . ?
C1 C6 C7 120.9(2) . . ?
N2 C6 C1 114.49(19) . . ?
N2 C6 C7 124.6(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 118.1(2) . . ?
N3 C8 C13 122.12(19) . . ?
C13 C8 C9 119.8(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 O1 120.1(2) . . ?
C10 C11 C12 121.9(2) . . ?
C12 C11 O1 117.8(2) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
F1 C14 O1 113.2(2) . . ?
F1 C14 F2 108.6(3) . . ?
F1 C14 F3 106.9(2) . . ?
F2 C14 O1 108.1(2) . . ?
F2 C14 F3 107.2(2) . . ?
F3 C14 O1 112.5(2) . . ?
N4 C15 C5 115.4(2) . . ?
N4 C15 C16 124.1(3) . . ?
C5 C15 C16 120.4(2) . . ?
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 . . ?
N5 C17 C18 123.2(2) . . ?
N5 C17 C22 118.1(2) . . ?
C18 C17 C22 118.7(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 O2 114.8(3) . . ?
C21 C20 O2 123.9(2) . . ?
C21 C20 C19 121.3(3) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
O2 C23 F6 112.0(3) . . ?
F4 C23 O2 112.9(3) . . ?
F4 C23 F6 107.3(3) . . ?
F5 C23 O2 107.9(3) . . ?
F5 C23 F4 109.5(3) . . ?
F5 C23 F6 107.1(3) . . ?
O3 Cl1 O3 104.7(3) 2_655 . ?
O4 Cl1 O4 32.6(3) 2_655 . ?
O5 Cl1 O5 177.8(3) 2_655 . ?
O6 Cl1 O6 133.8(3) 2_655 . ?
O7 Cl2 O7 170.7(3) . 2 ?
O8 Cl2 O8 105.8(3) . 2 ?
O9 Cl2 O9 130.7(3) . 2 ?
O10 Cl2 O10 51.2(3) 2 . ?

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 N1 C1 C2 178.9(2) . . . . ?
Cu1 N1 C1 C6 0.4(2) . . . . ?
Cu1 N1 C5 C4 -177.0(2) . . . . ?
Cu1 N1 C5 C15 2.7(3) . . . . ?
Cu1 N2 N3 C8 54.4(3) . . . . ?
Cu1 N2 C6 C1 -22.8(2) . . . . ?
Cu1 N2 C6 C7 155.75(18) . . . . ?
Cu1 N4 N5 C17 50.2(3) . . . . ?
Cu1 N4 C15 C5 -21.8(2) . . . . ?
Cu1 N4 C15 C16 155.7(2) . . . . ?
O1 C11 C12 C13 -174.41(19) . . . . ?
N1 C1 C2 C3 -2.2(4) . . . . ?
N1 C1 C6 N2 17.3(3) . . . . ?
N1 C1 C6 C7 -161.3(2) . . . . ?
N1 C5 C15 N4 15.3(3) . . . . ?
N1 C5 C15 C16 -162.2(2) . . . . ?
C1 N1 C5 C4 1.7(3) . . . . ?
C1 N1 C5 C15 -178.67(19) . . . . ?
C1 C2 C3 C4 2.3(6) . . . . ?
O2 C20 C21 C22 177.7(3) . . . . ?
N2 N3 C8 C9 -164.39(19) . . . . ?
N2 N3 C8 C13 17.8(3) . . . . ?
C2 C1 C6 N2 -161.1(2) . . . . ?
C2 C1 C6 C7 20.3(3) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
N3 N2 C6 C1 -173.30(18) . . . . ?
N3 N2 C6 C7 5.2(3) . . . . ?
N3 C8 C9 C10 -176.9(2) . . . . ?
N3 C8 C13 C12 177.85(19) . . . . ?
C3 C4 C5 N1 -1.5(5) . . . . ?
C3 C4 C5 C15 178.8(3) . . . . ?
N4 N5 C17 C18 21.3(4) . . . . ?
N4 N5 C17 C22 -160.3(2) . . . . ?
C4 C5 C15 N4 -165.0(3) . . . . ?
C4 C5 C15 C16 17.5(4) . . . . ?
N5 N4 C15 C5 -173.1(2) . . . . ?
N5 N4 C15 C16 4.4(3) . . . . ?
N5 C17 C18 C19 179.6(2) . . . . ?
N5 C17 C22 C21 -178.7(3) . . . . ?
C5 N1 C1 C2 0.2(3) . . . . ?
C5 N1 C1 C6 -178.26(19) . . . . ?
C6 C1 C2 C3 176.2(3) . . . . ?
C6 N2 N3 C8 -160.86(19) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C8 C13 C12 0.0(3) . . . . ?
C9 C10 C11 O1 175.4(2) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C11 O1 C14 F1 50.1(3) . . . . ?
C11 O1 C14 F2 170.5(2) . . . . ?
C11 O1 C14 F3 -71.3(3) . . . . ?
C11 C12 C13 C8 -1.1(3) . . . . ?
C13 C8 C9 C10 1.0(3) . . . . ?
C14 O1 C11 C10 80.4(3) . . . . ?
C14 O1 C11 C12 -104.0(3) . . . . ?
C15 N4 N5 C17 -165.0(2) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C18 C17 C22 C21 -0.2(4) . . . . ?
C18 C19 C20 O2 -177.0(2) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 O2 C23 F4 49.4(5) . . . . ?
C20 O2 C23 F5 170.6(3) . . . . ?
C20 O2 C23 F6 -71.8(4) . . . . ?
C20 C21 C22 C17 -0.7(5) . . . . ?
C22 C17 C18 C19 1.2(4) . . . . ?
C23 O2 C20 C19 -152.3(3) . . . . ?
C23 O2 C20 C21 30.6(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-7 7 4 0.0677 -7.0000 7.0000 4.0000 -0.4108 -0.1061 -0.8641
7 -8 -4 0.0721 7.0000 -8.0000 -4.0000 0.4016 0.0574 0.9162
-5 9 8 0.0638 -5.0000 9.0000 8.0000 -0.6390 0.3219 -0.7030
-4 -3 12 0.0378 -4.0001 -3.0000 12.0000 -1.0207 -0.0172 0.1020
5 8 4 0.0531 5.0000 8.0000 4.0000 -0.0973 0.9787 0.1036
3 -10 5 0.0558 2.9999 -10.0000 5.0000 -0.3870 -0.0296 0.8947
3 3 -12 0.0350 3.0001 3.0000 -12.0000 0.9953 -0.0692 -0.1870
8 0 -3 0.0523 8.0000 -0.0000 -3.0000 0.4258 0.5723 0.6084
0 -3 -11 0.0297 0.0001 -3.0000 -11.0001 0.7901 -0.5804 -0.1057
-8 -3 5 0.0073 -8.0000 -3.0000 5.0000 -0.6019 -0.6391 -0.4046

_olex2_date_sample_data_collection 2016-06-15
_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_zn-h
_database_code_depnum_ccdc_archive 'CCDC 2086269'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 N10 Zn, 2(Cl O4), 0.33(H2 O)'
_chemical_formula_sum            'C42 H42.67 Cl2 N10 O8.33 Zn'
_chemical_formula_weight         957.13
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C252 H256 Cl12 N60 O50 Zn6'
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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.0846(3)
_cell_length_b                   21.1938(4)
_cell_length_c                   17.4229(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.0351(15)
_cell_angle_gamma                90
_cell_volume                     6292.97(18)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    12705
_cell_measurement_temperature    120.1(3)
_cell_measurement_theta_max      73.5280
_cell_measurement_theta_min      3.3250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27217
_diffrn_reflns_point_group_measured_fraction_full 0.751
_diffrn_reflns_point_group_measured_fraction_max 0.713
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.943
_diffrn_reflns_theta_min         3.289
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -62.00   30.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -55.00  -29.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00    8.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7089  -57.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00  124.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -30.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega   78.00  120.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -64.0000  -64.6604 42

#__ type_ start__ end____ width___ exp.time_
  6 omega   70.00   99.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -45.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   93.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -62.0000  -84.7241 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   84.00  119.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775   61.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00  131.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -61.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00  132.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -15.0000  120.0000 106

#__ type_ start__ end____ width___ exp.time_
 11 omega -107.00  -17.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000 -120.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0096961000
_diffrn_orient_matrix_UB_12      0.0657480000
_diffrn_orient_matrix_UB_13      0.0371281000
_diffrn_orient_matrix_UB_21      -0.0717514000
_diffrn_orient_matrix_UB_22      -0.0124452000
_diffrn_orient_matrix_UB_23      0.0466817000
_diffrn_orient_matrix_UB_31      0.0540965000
_diffrn_orient_matrix_UB_32      -0.0283546000
_diffrn_orient_matrix_UB_33      0.0656090000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.429
_reflns_Friedel_fraction_full    0.489
_reflns_Friedel_fraction_max     0.440
_reflns_number_gt                16494
_reflns_number_total             18199
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.180
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 4444 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1744
_refine_ls_number_reflns         18199
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0416
_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)+(0.0492P)²+3.6677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          
'Disorder exhibited around one ClO4 counterion. Cl-O distances restrained to 1.450(5) and thermal paramters of O restrained with RIGU command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cl6-O23 = Cl6-O24 = Cl6-O25 = Cl6-O26
 1.43 with sigma of 0.005
3. Rigid body (RIGU) restrains
 O21, O22, O23, O24, O25, O26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O23(0.5) O24(0.5) O25(0.5) O26(0.5)
5.a Free rotating group:
 O27(H27A,H27B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), N3(H3), C3(H3A), C4(H4), N5(H5), N8(H8), C9(H9), N10(H10), C10(H10A),
 C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), N23(H23A),
 N25(H25A), N28(H28), N30(H30A), C86(H86), C87(H87), C88(H88), C93(H93),
 C94(H94), C95(H95), C96(H96), C97(H97), C101(H101), C102(H102), C103(H103),
 C104(H104), C105(H105), C107(H107), C108(H108), C109(H109), C114(H114),
 C115(H115), C116(H116), C117(H117), C118(H118), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126), N13(H13A), N15(H15), N18(H18A), N20(H20A),
 C44(H44), C45(H45), C46(H46), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66),
 C67(H67), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C80(H80), C81(H81),
  C82(H82), C83(H83), C84(H84)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C36(H36A,H36B,
 H36C), C91(H91A,H91B,H91C), C99(H99A,H99B,H99C), C112(H11A,H11B,H11C),
 C119(H11D,H11E,H11F), C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C70(H70A,H70B,
 H70C), C78(H78A,H78B,H78C)
;
_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
Zn1 Zn -0.09508(3) 0.70293(3) 0.32734(3) 0.01725(13) Uani 1 1 d . . . . .
N1 N -0.0564(2) 0.78623(18) 0.3662(2) 0.0159(7) Uani 1 1 d . . . . .
C1 C 0.0174(3) 0.7909(2) 0.3988(2) 0.0165(8) Uani 1 1 d . . . . .
N2 N 0.0393(2) 0.68784(19) 0.3558(2) 0.0183(7) Uani 1 1 d . . . . .
C2 C 0.0459(3) 0.8487(2) 0.4259(3) 0.0248(10) Uani 1 1 d . . . . .
H2 H 0.0954 0.8518 0.4514 0.030 Uiso 1 1 calc R . . . .
N3 N 0.0808(2) 0.63299(19) 0.3565(2) 0.0216(8) Uani 1 1 d . . . . .
H3 H 0.1185 0.6274 0.3912 0.026 Uiso 1 1 calc R . . . .
C3 C -0.0005(3) 0.9013(3) 0.4142(3) 0.0292(11) Uani 1 1 d . . . . .
H3A H 0.0191 0.9406 0.4292 0.035 Uiso 1 1 calc R . . . .
N4 N -0.2058(2) 0.76682(18) 0.3208(2) 0.0173(7) Uani 1 1 d . . . . .
C4 C -0.0764(3) 0.8965(2) 0.3802(3) 0.0238(10) Uani 1 1 d . . . . .
H4 H -0.1082 0.9319 0.3726 0.029 Uiso 1 1 calc R . . . .
N5 N -0.2775(2) 0.7535(2) 0.2855(2) 0.0229(8) Uani 1 1 d . . . . .
H5 H -0.3010 0.7812 0.2561 0.027 Uiso 1 1 calc R . . . .
C5 C -0.1030(3) 0.8367(2) 0.3581(2) 0.0171(8) Uani 1 1 d . . . . .
N6 N -0.1399(2) 0.62039(18) 0.2909(2) 0.0156(7) Uani 1 1 d . . . . .
C6 C 0.0661(2) 0.7332(2) 0.3999(2) 0.0181(9) Uani 1 1 d . . . . .
N7 N -0.0948(2) 0.64106(18) 0.4376(2) 0.0177(7) Uani 1 1 d . . . . .
C7 C 0.1411(3) 0.7296(2) 0.4495(3) 0.0237(10) Uani 1 1 d . . . . .
H7A H 0.1567 0.7712 0.4660 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.1813 0.7113 0.4207 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.1335 0.7039 0.4938 0.036 Uiso 1 1 calc GR . . . .
N8 N -0.0562(2) 0.6550(2) 0.5062(2) 0.0223(8) Uani 1 1 d . . . . .
H8 H -0.0267 0.6271 0.5295 0.027 Uiso 1 1 calc R . . . .
C8 C 0.0635(3) 0.5855(2) 0.3020(3) 0.0191(9) Uani 1 1 d . . . . .
N9 N -0.1198(2) 0.71602(18) 0.1951(2) 0.0178(7) Uani 1 1 d . . . . .
C9 C 0.0951(3) 0.5251(3) 0.3173(3) 0.0280(11) Uani 1 1 d . . . . .
H9 H 0.1266 0.5175 0.3621 0.034 Uiso 1 1 calc R . . . .
N10 N -0.1158(2) 0.76897(19) 0.1522(2) 0.0208(8) Uani 1 1 d . . . . .
H10 H -0.1471 0.7734 0.1117 0.025 Uiso 1 1 calc R . . . .
C10 C 0.0784(4) 0.4775(3) 0.2647(3) 0.0340(13) Uani 1 1 d . . . . .
H10A H 0.1002 0.4377 0.2739 0.041 Uiso 1 1 calc R . . . .
C11 C 0.0296(3) 0.4875(3) 0.1980(3) 0.0302(11) Uani 1 1 d . . . . .
H11 H 0.0167 0.4544 0.1644 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0007(3) 0.5478(2) 0.1829(3) 0.0249(10) Uani 1 1 d . . . . .
H12 H -0.0315 0.5553 0.1386 0.030 Uiso 1 1 calc R . . . .
C13 C 0.0197(3) 0.5971(2) 0.2337(3) 0.0191(9) Uani 1 1 d . . . . .
H13 H 0.0029 0.6379 0.2216 0.023 Uiso 1 1 calc R . . . .
C14 C -0.1844(3) 0.8253(2) 0.3249(2) 0.0175(8) Uani 1 1 d . . . . .
C15 C -0.2367(3) 0.8792(2) 0.2996(3) 0.0234(10) Uani 1 1 d . . . . .
H15A H -0.2458 0.8784 0.2446 0.035 Uiso 1 1 calc GR . . . .
H15B H -0.2121 0.9183 0.3151 0.035 Uiso 1 1 calc GR . . . .
H15C H -0.2859 0.8753 0.3227 0.035 Uiso 1 1 calc GR . . . .
C16 C -0.3135(2) 0.6955(2) 0.2966(3) 0.0223(9) Uani 1 1 d . . . . .
C17 C -0.2967(3) 0.6603(2) 0.3636(3) 0.0231(9) Uani 1 1 d . . . . .
H17 H -0.2615 0.6758 0.4022 0.028 Uiso 1 1 calc R . . . .
C18 C -0.3323(3) 0.6025(3) 0.3727(3) 0.0311(11) Uani 1 1 d . . . . .
H18 H -0.3197 0.5786 0.4166 0.037 Uiso 1 1 calc R . . . .
C19 C -0.3867(3) 0.5801(3) 0.3165(3) 0.0339(12) Uani 1 1 d . . . . .
H19 H -0.4116 0.5417 0.3232 0.041 Uiso 1 1 calc R . . . .
C20 C -0.4040(3) 0.6149(3) 0.2506(4) 0.0339(12) Uani 1 1 d . . . . .
H20 H -0.4403 0.5996 0.2129 0.041 Uiso 1 1 calc R . . . .
C21 C -0.3676(3) 0.6727(3) 0.2400(3) 0.0269(10) Uani 1 1 d . . . . .
H21 H -0.3795 0.6959 0.1954 0.032 Uiso 1 1 calc R . . . .
C22 C -0.1391(3) 0.5717(2) 0.3397(3) 0.0183(9) Uani 1 1 d . . . . .
C23 C -0.1765(3) 0.5151(2) 0.3181(3) 0.0239(10) Uani 1 1 d . . . . .
H23 H -0.1756 0.4810 0.3518 0.029 Uiso 1 1 calc R . . . .
C24 C -0.2148(3) 0.5110(2) 0.2456(3) 0.0280(11) Uani 1 1 d . . . . .
H24 H -0.2411 0.4741 0.2306 0.034 Uiso 1 1 calc R . . . .
C25 C -0.2143(3) 0.5615(2) 0.1952(3) 0.0262(10) Uani 1 1 d . . . . .
H25 H -0.2398 0.5589 0.1463 0.031 Uiso 1 1 calc R . . . .
C26 C -0.1750(2) 0.6160(2) 0.2191(3) 0.0181(9) Uani 1 1 d . . . . .
C27 C -0.1008(2) 0.5829(2) 0.4168(3) 0.0182(9) Uani 1 1 d . . . . .
C28 C -0.0705(3) 0.5284(2) 0.4661(3) 0.0248(10) Uani 1 1 d . . . . .
H28A H -0.0144 0.5310 0.4737 0.037 Uiso 1 1 calc GR . . . .
H28B H -0.0848 0.4893 0.4410 0.037 Uiso 1 1 calc GR . . . .
H28C H -0.0929 0.5301 0.5151 0.037 Uiso 1 1 calc GR . . . .
C29 C -0.0640(3) 0.7145(2) 0.5391(2) 0.0201(9) Uani 1 1 d . . . . .
C30 C -0.0061(3) 0.7344(3) 0.5945(3) 0.0284(11) Uani 1 1 d . . . . .
H30 H 0.0357 0.7081 0.6096 0.034 Uiso 1 1 calc R . . . .
C31 C -0.0116(4) 0.7931(3) 0.6265(3) 0.0381(13) Uani 1 1 d . . . . .
H31 H 0.0262 0.8061 0.6642 0.046 Uiso 1 1 calc R . . . .
C32 C -0.0732(4) 0.8338(3) 0.6034(3) 0.0386(13) Uani 1 1 d . . . . .
H32 H -0.0750 0.8742 0.6241 0.046 Uiso 1 1 calc R . . . .
C33 C -0.1309(3) 0.8141(3) 0.5502(3) 0.0292(11) Uani 1 1 d . . . . .
H33 H -0.1722 0.8410 0.5352 0.035 Uiso 1 1 calc R . . . .
C34 C -0.1278(3) 0.7539(2) 0.5184(3) 0.0214(9) Uani 1 1 d . . . . .
H34 H -0.1679 0.7400 0.4836 0.026 Uiso 1 1 calc R . . . .
C35 C -0.1683(2) 0.6721(2) 0.1692(2) 0.0187(9) Uani 1 1 d . . . . .
C36 C -0.2158(3) 0.6770(2) 0.0937(3) 0.0221(9) Uani 1 1 d . . . . .
H36A H -0.2602 0.7040 0.0994 0.033 Uiso 1 1 calc GR . . . .
H36B H -0.2338 0.6359 0.0777 0.033 Uiso 1 1 calc GR . . . .
H36C H -0.1839 0.6944 0.0557 0.033 Uiso 1 1 calc GR . . . .
C37 C -0.0617(3) 0.8168(2) 0.1726(3) 0.0203(9) Uani 1 1 d . . . . .
C38 C -0.0811(3) 0.8787(2) 0.1523(3) 0.0252(10) Uani 1 1 d . . . . .
H38 H -0.1286 0.8877 0.1251 0.030 Uiso 1 1 calc R . . . .
C39 C -0.0286(3) 0.9269(3) 0.1731(3) 0.0329(12) Uani 1 1 d . . . . .
H39 H -0.0411 0.9683 0.1595 0.040 Uiso 1 1 calc R . . . .
C40 C 0.0423(3) 0.9141(3) 0.2140(3) 0.0313(12) Uani 1 1 d . . . . .
H40 H 0.0767 0.9467 0.2285 0.038 Uiso 1 1 calc R . . . .
C41 C 0.0614(3) 0.8525(2) 0.2329(3) 0.0261(10) Uani 1 1 d . . . . .
H41 H 0.1086 0.8439 0.2608 0.031 Uiso 1 1 calc R . . . .
C42 C 0.0108(3) 0.8031(2) 0.2108(3) 0.0203(9) Uani 1 1 d . . . . .
H42 H 0.0253 0.7616 0.2214 0.024 Uiso 1 1 calc R . . . .
Zn3 Zn 0.75789(3) 0.18152(3) 1.00001(3) 0.01926(13) Uani 1 1 d . . . . .
N21 N 0.6774(2) 0.1773(2) 0.9104(2) 0.0217(8) Uani 1 1 d . . . . .
N22 N 0.6795(2) 0.2643(2) 1.0192(2) 0.0224(8) Uani 1 1 d . . . . .
N23 N 0.6919(3) 0.3105(2) 1.0715(2) 0.0296(10) Uani 1 1 d . . . . .
H23A H 0.6777 0.3485 1.0603 0.035 Uiso 1 1 calc R . . . .
N24 N 0.7958(2) 0.0970(2) 0.9263(2) 0.0221(8) Uani 1 1 d . . . . .
N25 N 0.8502(2) 0.0528(2) 0.9483(3) 0.0254(9) Uani 1 1 d . . . . .
H25A H 0.8386 0.0134 0.9441 0.031 Uiso 1 1 calc R . . . .
N26 N 0.8381(2) 0.1763(2) 1.0895(2) 0.0243(9) Uani 1 1 d . . . . .
N27 N 0.8406(2) 0.2616(2) 0.9801(2) 0.0208(8) Uani 1 1 d . . . . .
N28 N 0.8293(2) 0.3081(2) 0.9271(2) 0.0255(9) Uani 1 1 d . . . . .
H28 H 0.8438 0.3460 0.9385 0.031 Uiso 1 1 calc R . . . .
N29 N 0.7178(2) 0.0986(2) 1.0732(2) 0.0236(9) Uani 1 1 d . . . . .
N30 N 0.6614(2) 0.0556(2) 1.0510(3) 0.0273(9) Uani 1 1 d . . . . .
H30A H 0.6717 0.0159 1.0540 0.033 Uiso 1 1 calc R . . . .
C85 C 0.6267(3) 0.2260(3) 0.8991(3) 0.0300(12) Uani 1 1 d . . . . .
C86 C 0.5745(3) 0.2270(3) 0.8337(3) 0.0359(13) Uani 1 1 d . . . . .
H86 H 0.5394 0.2602 0.8249 0.043 Uiso 1 1 calc R . . . .
C87 C 0.5762(3) 0.1771(4) 0.7819(3) 0.0390(15) Uani 1 1 d . . . . .
H87 H 0.5427 0.1774 0.7375 0.047 Uiso 1 1 calc R . . . .
C88 C 0.6264(3) 0.1278(3) 0.7954(3) 0.0335(13) Uani 1 1 d . . . . .
H88 H 0.6262 0.0940 0.7614 0.040 Uiso 1 1 calc R . . . .
C89 C 0.6783(3) 0.1290(3) 0.8612(3) 0.0268(11) Uani 1 1 d . . . . .
C90 C 0.6310(3) 0.2754(3) 0.9593(3) 0.0271(11) Uani 1 1 d . . . . .
C91 C 0.5824(4) 0.3338(3) 0.9504(4) 0.0436(15) Uani 1 1 d . . . . .
H91A H 0.5652 0.3459 0.9995 0.065 Uiso 1 1 calc GR . . . .
H91B H 0.5376 0.3258 0.9153 0.065 Uiso 1 1 calc GR . . . .
H91C H 0.6132 0.3671 0.9306 0.065 Uiso 1 1 calc GR . . . .
C92 C 0.7282(3) 0.2967(2) 1.1449(3) 0.0229(10) Uani 1 1 d . . . . .
C93 C 0.7756(3) 0.3430(2) 1.1812(3) 0.0273(11) Uani 1 1 d . . . . .
H93 H 0.7856 0.3803 1.1558 0.033 Uiso 1 1 calc R . . . .
C94 C 0.8076(3) 0.3330(3) 1.2557(3) 0.0306(11) Uani 1 1 d . . . . .
H94 H 0.8383 0.3642 1.2804 0.037 Uiso 1 1 calc R . . . .
C95 C 0.7943(3) 0.2767(3) 1.2939(3) 0.0318(12) Uani 1 1 d . . . . .
H95 H 0.8165 0.2698 1.3434 0.038 Uiso 1 1 calc R . . . .
C96 C 0.7472(3) 0.2311(3) 1.2569(3) 0.0271(10) Uani 1 1 d . . . . .
H96 H 0.7381 0.1934 1.2819 0.032 Uiso 1 1 calc R . . . .
C97 C 0.7135(3) 0.2410(2) 1.1830(3) 0.0236(10) Uani 1 1 d . . . . .
H97 H 0.6813 0.2103 1.1592 0.028 Uiso 1 1 calc R . . . .
C98 C 0.7379(3) 0.0802(3) 0.8775(3) 0.0275(11) Uani 1 1 d . . . . .
C99 C 0.7322(3) 0.0155(3) 0.8424(4) 0.0423(15) Uani 1 1 d . . . . .
H99A H 0.7791 0.0067 0.8171 0.063 Uiso 1 1 calc GR . . . .
H99B H 0.6877 0.0137 0.8056 0.063 Uiso 1 1 calc GR . . . .
H99C H 0.7262 -0.0152 0.8820 0.063 Uiso 1 1 calc GR . . . .
C100 C 0.9255(3) 0.0711(2) 0.9780(3) 0.0216(9) Uani 1 1 d . . . . .
C101 C 0.9531(3) 0.1327(2) 0.9699(3) 0.0231(10) Uani 1 1 d . . . . .
H101 H 0.9216 0.1631 0.9448 0.028 Uiso 1 1 calc R . . . .
C102 C 1.0280(3) 0.1478(2) 0.9997(3) 0.0277(11) Uani 1 1 d . . . . .
H102 H 1.0466 0.1888 0.9952 0.033 Uiso 1 1 calc R . . . .
C103 C 1.0757(3) 0.1023(3) 1.0363(3) 0.0321(12) Uani 1 1 d . . . . .
H103 H 1.1257 0.1128 1.0569 0.039 Uiso 1 1 calc R . . . .
C104 C 1.0482(3) 0.0407(3) 1.0421(3) 0.0324(12) Uani 1 1 d . . . . .
H104 H 1.0804 0.0098 1.0655 0.039 Uiso 1 1 calc R . . . .
C105 C 0.9737(3) 0.0255(3) 1.0133(3) 0.0265(10) Uani 1 1 d . . . . .
H105 H 0.9554 -0.0156 1.0176 0.032 Uiso 1 1 calc R . . . .
C106 C 0.8910(3) 0.2231(3) 1.1001(3) 0.0295(12) Uani 1 1 d . . . . .
C107 C 0.9450(3) 0.2217(3) 1.1637(3) 0.0373(14) Uani 1 1 d . . . . .
H107 H 0.9817 0.2539 1.1716 0.045 Uiso 1 1 calc R . . . .
C108 C 0.9436(3) 0.1715(4) 1.2155(3) 0.0410(15) Uani 1 1 d . . . . .
H108 H 0.9788 0.1707 1.2588 0.049 Uiso 1 1 calc R . . . .
C109 C 0.8904(3) 0.1232(3) 1.2029(3) 0.0377(14) Uani 1 1 d . . . . .
H109 H 0.8901 0.0889 1.2362 0.045 Uiso 1 1 calc R . . . .
C110 C 0.8363(3) 0.1271(3) 1.1381(3) 0.0276(11) Uani 1 1 d . . . . .
C111 C 0.8874(3) 0.2730(3) 1.0408(3) 0.0268(11) Uani 1 1 d . . . . .
C112 C 0.9345(3) 0.3318(3) 1.0504(3) 0.0350(12) Uani 1 1 d . . . . .
H11A H 0.9570 0.3417 1.0029 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.9757 0.3257 1.0901 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.9013 0.3658 1.0643 0.053 Uiso 1 1 calc GR . . . .
C113 C 0.7944(3) 0.2950(2) 0.8540(3) 0.0216(9) Uani 1 1 d . . . . .
C114 C 0.7506(3) 0.3427(2) 0.8147(3) 0.0264(10) Uani 1 1 d . . . . .
H114 H 0.7420 0.3809 0.8390 0.032 Uiso 1 1 calc R . . . .
C115 C 0.7202(3) 0.3328(3) 0.7399(3) 0.0295(11) Uani 1 1 d . . . . .
H115 H 0.6920 0.3648 0.7139 0.035 Uiso 1 1 calc R . . . .
C116 C 0.7315(3) 0.2757(3) 0.7033(3) 0.0276(11) Uani 1 1 d . . . . .
H116 H 0.7107 0.2692 0.6531 0.033 Uiso 1 1 calc R . . . .
C117 C 0.7741(3) 0.2281(2) 0.7422(3) 0.0247(10) Uani 1 1 d . . . . .
H117 H 0.7809 0.1894 0.7183 0.030 Uiso 1 1 calc R . . . .
C118 C 0.8063(3) 0.2381(2) 0.8164(3) 0.0228(10) Uani 1 1 d . . . . .
H118 H 0.8362 0.2066 0.8413 0.027 Uiso 1 1 calc R . . . .
C119 C 0.7760(4) 0.0162(3) 1.1585(4) 0.0437(16) Uani 1 1 d . . . . .
H11D H 0.7259 0.0073 1.1778 0.066 Uiso 1 1 calc GR . . . .
H11E H 0.8159 0.0151 1.2001 0.066 Uiso 1 1 calc GR . . . .
H11F H 0.7874 -0.0150 1.1209 0.066 Uiso 1 1 calc GR . . . .
C120 C 0.7743(3) 0.0802(3) 1.1221(3) 0.0265(11) Uani 1 1 d . . . . .
C121 C 0.5861(3) 0.0762(3) 1.0231(3) 0.0238(10) Uani 1 1 d . . . . .
C122 C 0.5613(3) 0.1379(2) 1.0318(3) 0.0235(10) Uani 1 1 d . . . . .
H122 H 0.5948 0.1676 1.0558 0.028 Uiso 1 1 calc R . . . .
C123 C 0.4857(3) 0.1551(3) 1.0041(3) 0.0270(10) Uani 1 1 d . . . . .
H123 H 0.4690 0.1966 1.0085 0.032 Uiso 1 1 calc R . . . .
C124 C 0.4358(3) 0.1106(3) 0.9702(3) 0.0325(12) Uani 1 1 d . . . . .
H124 H 0.3854 0.1221 0.9518 0.039 Uiso 1 1 calc R . . . .
C125 C 0.4603(3) 0.0488(3) 0.9636(3) 0.0339(12) Uani 1 1 d . . . . .
H125 H 0.4257 0.0188 0.9418 0.041 Uiso 1 1 calc R . . . .
C126 C 0.5358(3) 0.0306(3) 0.9889(3) 0.0312(11) Uani 1 1 d . . . . .
H126 H 0.5526 -0.0107 0.9832 0.037 Uiso 1 1 calc R . . . .
Zn2 Zn 0.57866(3) 0.70955(3) 0.67423(3) 0.01725(13) Uani 1 1 d . . . . .
N11 N 0.5402(2) 0.79402(18) 0.6383(2) 0.0189(8) Uani 1 1 d . . . . .
N12 N 0.6893(2) 0.77063(19) 0.6799(2) 0.0185(8) Uani 1 1 d . . . . .
N13 N 0.7614(2) 0.7554(2) 0.7128(2) 0.0237(8) Uani 1 1 d . . . . .
H13A H 0.7874 0.7828 0.7407 0.028 Uiso 1 1 calc R . . . .
N14 N 0.4417(2) 0.6964(2) 0.6488(2) 0.0210(8) Uani 1 1 d . . . . .
N15 N 0.3995(2) 0.6421(2) 0.6459(2) 0.0258(9) Uani 1 1 d . . . . .
H15 H 0.3613 0.6377 0.6114 0.031 Uiso 1 1 calc R . . . .
N16 N 0.6188(2) 0.62632(18) 0.7133(2) 0.0157(7) Uani 1 1 d . . . . .
N17 N 0.6038(2) 0.72301(18) 0.8085(2) 0.0167(7) Uani 1 1 d . . . . .
N18 N 0.6042(2) 0.77717(19) 0.8497(2) 0.0202(8) Uani 1 1 d . . . . .
H18A H 0.6384 0.7823 0.8878 0.024 Uiso 1 1 calc R . . . .
N19 N 0.5727(2) 0.64771(19) 0.5666(2) 0.0185(8) Uani 1 1 d . . . . .
N20 N 0.5355(2) 0.6621(2) 0.4977(2) 0.0216(8) Uani 1 1 d . . . . .
H20A H 0.5066 0.6341 0.4738 0.026 Uiso 1 1 calc R . . . .
C43 C 0.5888(3) 0.8435(2) 0.6466(2) 0.0198(9) Uani 1 1 d . . . . .
C44 C 0.5635(3) 0.9035(2) 0.6254(3) 0.0290(11) Uani 1 1 d . . . . .
H44 H 0.5967 0.9382 0.6318 0.035 Uiso 1 1 calc R . . . .
C45 C 0.4858(4) 0.9103(3) 0.5938(3) 0.0380(14) Uani 1 1 d . . . . .
H45 H 0.4673 0.9501 0.5795 0.046 Uiso 1 1 calc R . . . .
C46 C 0.4371(3) 0.8590(3) 0.5839(3) 0.0317(12) Uani 1 1 d . . . . .
H46 H 0.3863 0.8636 0.5616 0.038 Uiso 1 1 calc R . . . .
C47 C 0.4652(3) 0.8000(2) 0.6077(2) 0.0210(9) Uani 1 1 d . . . . .
C48 C 0.6696(3) 0.8303(2) 0.6768(3) 0.0206(9) Uani 1 1 d . . . . .
C49 C 0.7254(3) 0.8823(2) 0.7016(3) 0.0286(11) Uani 1 1 d . . . . .
H49A H 0.7324 0.8831 0.7567 0.043 Uiso 1 1 calc GR . . . .
H49B H 0.7045 0.9220 0.6833 0.043 Uiso 1 1 calc GR . . . .
H49C H 0.7751 0.8750 0.6806 0.043 Uiso 1 1 calc GR . . . .
C50 C 0.7933(3) 0.6962(2) 0.7017(3) 0.0220(9) Uani 1 1 d . . . . .
C51 C 0.8475(3) 0.6715(3) 0.7565(3) 0.0268(10) Uani 1 1 d . . . . .
H51 H 0.8628 0.6952 0.7999 0.032 Uiso 1 1 calc R . . . .
C52 C 0.8792(3) 0.6119(3) 0.7474(3) 0.0329(12) Uani 1 1 d . . . . .
H52 H 0.9152 0.5957 0.7848 0.040 Uiso 1 1 calc R . . . .
C53 C 0.8573(3) 0.5764(3) 0.6822(3) 0.0329(12) Uani 1 1 d . . . . .
H53 H 0.8785 0.5365 0.6760 0.039 Uiso 1 1 calc R . . . .
C54 C 0.8040(3) 0.6009(2) 0.6269(3) 0.0269(10) Uani 1 1 d . . . . .
H54 H 0.7891 0.5770 0.5835 0.032 Uiso 1 1 calc R . . . .
C55 C 0.7724(3) 0.6606(2) 0.6353(3) 0.0219(9) Uani 1 1 d . . . . .
H55 H 0.7374 0.6770 0.5970 0.026 Uiso 1 1 calc R . . . .
C56 C 0.4160(3) 0.7433(2) 0.6051(3) 0.0224(10) Uani 1 1 d . . . . .
C57 C 0.3418(3) 0.7397(3) 0.5540(3) 0.0315(12) Uani 1 1 d . . . . .
H57A H 0.3485 0.7101 0.5132 0.047 Uiso 1 1 calc GR . . . .
H57B H 0.3299 0.7806 0.5325 0.047 Uiso 1 1 calc GR . . . .
H57C H 0.2995 0.7260 0.5834 0.047 Uiso 1 1 calc GR . . . .
C58 C 0.4171(3) 0.5934(3) 0.6977(3) 0.0244(10) Uani 1 1 d . . . . .
C59 C 0.4593(3) 0.6035(2) 0.7680(3) 0.0231(10) Uani 1 1 d . . . . .
H59 H 0.4734 0.6442 0.7831 0.028 Uiso 1 1 calc R . . . .
C60 C 0.4803(3) 0.5527(3) 0.8155(3) 0.0281(11) Uani 1 1 d . . . . .
H60 H 0.5117 0.5593 0.8606 0.034 Uiso 1 1 calc R . . . .
C61 C 0.4552(3) 0.4928(3) 0.7966(3) 0.0316(12) Uani 1 1 d . . . . .
H61 H 0.4690 0.4591 0.8289 0.038 Uiso 1 1 calc R . . . .
C62 C 0.4097(3) 0.4831(3) 0.7299(3) 0.0345(13) Uani 1 1 d . . . . .
H62 H 0.3913 0.4426 0.7182 0.041 Uiso 1 1 calc R . . . .
C63 C 0.3903(3) 0.5318(3) 0.6794(3) 0.0299(12) Uani 1 1 d . . . . .
H63 H 0.3601 0.5242 0.6339 0.036 Uiso 1 1 calc R . . . .
C64 C 0.6527(3) 0.6216(2) 0.7853(3) 0.0185(9) Uani 1 1 d . . . . .
C65 C 0.6845(3) 0.5645(2) 0.8110(3) 0.0277(11) Uani 1 1 d . . . . .
H65 H 0.7087 0.5610 0.8603 0.033 Uiso 1 1 calc R . . . .
C66 C 0.6797(4) 0.5125(3) 0.7622(3) 0.0377(13) Uani 1 1 d . . . . .
H66 H 0.7009 0.4740 0.7784 0.045 Uiso 1 1 calc R . . . .
C67 C 0.6431(3) 0.5188(2) 0.6892(3) 0.0273(11) Uani 1 1 d . . . . .
H67 H 0.6386 0.4841 0.6564 0.033 Uiso 1 1 calc R . . . .
C68 C 0.6134(3) 0.5767(2) 0.6653(3) 0.0178(9) Uani 1 1 d . . . . .
C69 C 0.6512(2) 0.6784(2) 0.8338(2) 0.0158(8) Uani 1 1 d . . . . .
C70 C 0.7024(3) 0.6834(2) 0.9069(3) 0.0227(9) Uani 1 1 d . . . . .
H70A H 0.7474 0.7089 0.8983 0.034 Uiso 1 1 calc GR . . . .
H70B H 0.7193 0.6421 0.9234 0.034 Uiso 1 1 calc GR . . . .
H70C H 0.6734 0.7025 0.9460 0.034 Uiso 1 1 calc GR . . . .
C71 C 0.5496(3) 0.8250(2) 0.8309(2) 0.0182(9) Uani 1 1 d . . . . .
C72 C 0.5709(3) 0.8872(2) 0.8484(3) 0.0227(10) Uani 1 1 d . . . . .
H72 H 0.6201 0.8960 0.8723 0.027 Uiso 1 1 calc R . . . .
C73 C 0.5188(3) 0.9355(3) 0.8301(3) 0.0298(11) Uani 1 1 d . . . . .
H73 H 0.5333 0.9770 0.8415 0.036 Uiso 1 1 calc R . . . .
C74 C 0.4443(3) 0.9229(3) 0.7947(3) 0.0275(10) Uani 1 1 d . . . . .
H74 H 0.4095 0.9557 0.7820 0.033 Uiso 1 1 calc R . . . .
C75 C 0.4233(3) 0.8606(2) 0.7789(3) 0.0232(10) Uani 1 1 d . . . . .
H75 H 0.3740 0.8517 0.7554 0.028 Uiso 1 1 calc R . . . .
C76 C 0.4748(3) 0.8112(2) 0.7977(3) 0.0227(10) Uani 1 1 d . . . . .
H76 H 0.4597 0.7697 0.7882 0.027 Uiso 1 1 calc R . . . .
C77 C 0.5773(3) 0.5889(2) 0.5873(3) 0.0185(9) Uani 1 1 d . . . . .
C78 C 0.5471(3) 0.5356(2) 0.5369(3) 0.0213(9) Uani 1 1 d . . . . .
H78A H 0.4909 0.5340 0.5364 0.032 Uiso 1 1 calc GR . . . .
H78B H 0.5688 0.4965 0.5565 0.032 Uiso 1 1 calc GR . . . .
H78C H 0.5624 0.5421 0.4855 0.032 Uiso 1 1 calc GR . . . .
C79 C 0.5436(3) 0.7216(2) 0.4649(2) 0.0207(9) Uani 1 1 d . . . . .
C80 C 0.6080(3) 0.7600(2) 0.4833(3) 0.0226(9) Uani 1 1 d . . . . .
H80 H 0.6488 0.7456 0.5170 0.027 Uiso 1 1 calc R . . . .
C81 C 0.6117(3) 0.8198(3) 0.4515(3) 0.0311(11) Uani 1 1 d . . . . .
H81 H 0.6541 0.8459 0.4652 0.037 Uiso 1 1 calc R . . . .
C82 C 0.5526(4) 0.8406(3) 0.3995(3) 0.0411(14) Uani 1 1 d . . . . .
H82 H 0.5551 0.8808 0.3784 0.049 Uiso 1 1 calc R . . . .
C83 C 0.4892(4) 0.8011(3) 0.3787(3) 0.0395(14) Uani 1 1 d . . . . .
H83 H 0.4500 0.8147 0.3427 0.047 Uiso 1 1 calc R . . . .
C84 C 0.4847(3) 0.7427(3) 0.4111(3) 0.0287(11) Uani 1 1 d . . . . .
H84 H 0.4421 0.7168 0.3973 0.034 Uiso 1 1 calc R . . . .
Cl6 Cl 0.74842(13) 0.47375(7) 1.00682(10) 0.0638(6) Uani 1 1 d D . . . .
O21 O 0.6979(3) 0.4511(2) 1.0613(3) 0.0458(11) Uani 1 1 d . U . . .
O22 O 0.7480(2) 0.53952(18) 1.0004(2) 0.0304(8) Uani 1 1 d . U . . .
O23 O 0.8215(4) 0.4686(5) 1.0608(4) 0.052(3) Uani 0.5 1 d D U P A 1
O24 O 0.8106(4) 0.4341(4) 0.9929(7) 0.054(3) Uani 0.5 1 d D U P A 2
O25 O 0.7764(7) 0.4441(5) 0.9429(4) 0.058(3) Uani 0.5 1 d D U P A 3
O26 O 0.6939(5) 0.4576(4) 0.9373(4) 0.047(2) Uani 0.5 1 d D U P A 4
Cl2 Cl 0.24988(7) 0.92847(6) 0.47205(7) 0.0261(2) Uani 1 1 d . . . . .
O5 O 0.1910(2) 0.9429(2) 0.4112(3) 0.0403(10) Uani 1 1 d . . . . .
O6 O 0.2736(3) 0.9857(2) 0.5104(3) 0.0526(12) Uani 1 1 d . . . . .
O7 O 0.3170(2) 0.9006(2) 0.4399(2) 0.0418(10) Uani 1 1 d . . . . .
O8 O 0.2190(3) 0.8860(3) 0.5261(3) 0.0510(12) Uani 1 1 d . . . . .
Cl4 Cl 0.34479(6) 0.58169(5) 0.41300(6) 0.0218(2) Uani 1 1 d . . . . .
O13 O 0.3064(3) 0.6390(2) 0.3920(3) 0.0490(12) Uani 1 1 d . . . . .
O14 O 0.3042(3) 0.5295(2) 0.3764(3) 0.0448(11) Uani 1 1 d . . . . .
O15 O 0.3480(2) 0.5737(2) 0.4952(2) 0.0401(9) Uani 1 1 d . . . . .
O16 O 0.4241(2) 0.5839(2) 0.3885(2) 0.0393(10) Uani 1 1 d . . . . .
Cl5 Cl 0.84073(6) 0.84148(6) 0.90765(7) 0.0256(2) Uani 1 1 d . . . . .
O17 O 0.7569(2) 0.8427(2) 0.8943(3) 0.0404(10) Uani 1 1 d . . . . .
O18 O 0.8677(2) 0.90169(19) 0.9355(2) 0.0361(9) Uani 1 1 d . . . . .
O19 O 0.8746(2) 0.8285(2) 0.8354(2) 0.0425(10) Uani 1 1 d . . . . .
O20 O 0.8630(3) 0.7938(2) 0.9632(3) 0.0458(11) Uani 1 1 d . . . . .
Cl3 Cl 0.14077(7) 0.57783(5) 0.58868(6) 0.0232(2) Uani 1 1 d . . . . .
O9 O 0.1381(2) 0.5673(2) 0.5068(2) 0.0363(9) Uani 1 1 d . . . . .
O10 O 0.1755(3) 0.63736(19) 0.6076(2) 0.0445(11) Uani 1 1 d . . . . .
O11 O 0.1847(2) 0.52839(19) 0.6276(3) 0.0387(9) Uani 1 1 d . . . . .
O12 O 0.0610(2) 0.5768(2) 0.6127(2) 0.0419(10) Uani 1 1 d . . . . .
Cl1 Cl -0.34954(8) 0.84179(7) 0.09279(8) 0.0359(3) Uani 1 1 d . . . . .
O1 O -0.3686(3) 0.9039(3) 0.0642(3) 0.0592(14) Uani 1 1 d . . . . .
O2 O -0.3738(3) 0.7969(3) 0.0363(3) 0.0625(15) Uani 1 1 d . . . . .
O3 O -0.2677(2) 0.8364(2) 0.1092(3) 0.0494(12) Uani 1 1 d . . . . .
O4 O -0.3872(3) 0.8309(2) 0.1643(3) 0.0484(11) Uani 1 1 d . . . . .
O27 O 0.2514(3) 0.4403(2) 0.5031(4) 0.0617(16) Uani 1 1 d . . . . .
H27A H 0.2836 0.4637 0.4813 0.092 Uiso 1 1 d G . . . .
H27B H 0.2191 0.4631 0.5255 0.092 Uiso 1 1 d G . . . .


_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 N1 1.987(4) . ?
Zn1 N2 2.336(4) . ?
Zn1 N4 2.323(4) . ?
Zn1 N6 1.995(4) . ?
Zn1 N7 2.326(4) . ?
Zn1 N9 2.330(4) . ?
N1 C1 1.348(6) . ?
N1 C5 1.335(6) . ?
C1 C2 1.389(6) . ?
C1 C6 1.479(6) . ?
N2 N3 1.361(5) . ?
N2 C6 1.294(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(7) . ?
N3 H3 0.8600 . ?
N3 C8 1.400(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.390(7) . ?
N4 N5 1.361(5) . ?
N4 C14 1.294(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(6) . ?
N5 H5 0.8600 . ?
N5 C16 1.392(6) . ?
C5 C14 1.488(6) . ?
N6 C22 1.337(6) . ?
N6 C26 1.351(6) . ?
C6 C7 1.497(6) . ?
N7 N8 1.356(6) . ?
N7 C27 1.288(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N8 H8 0.8600 . ?
N8 C29 1.395(6) . ?
C8 C9 1.407(7) . ?
C8 C13 1.383(7) . ?
N9 N10 1.352(5) . ?
N9 C35 1.306(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(8) . ?
N10 H10 0.8600 . ?
N10 C37 1.400(6) . ?
C10 H10A 0.9300 . ?
C10 C11 1.399(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.497(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.399(7) . ?
C16 C21 1.390(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(7) . ?
C22 C27 1.472(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(7) . ?
C26 C35 1.481(6) . ?
C27 C28 1.509(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.397(7) . ?
C29 C34 1.401(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.369(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.397(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.500(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.394(7) . ?
C37 C42 1.395(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.391(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.379(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(7) . ?
C42 H42 0.9300 . ?
Zn3 N21 2.009(4) . ?
Zn3 N22 2.246(4) . ?
Zn3 N24 2.324(4) . ?
Zn3 N26 2.004(4) . ?
Zn3 N27 2.251(4) . ?
Zn3 N29 2.304(4) . ?
N21 C85 1.352(7) . ?
N21 C89 1.337(7) . ?
N22 N23 1.345(6) . ?
N22 C90 1.307(7) . ?
N23 H23A 0.8600 . ?
N23 C92 1.411(7) . ?
N24 N25 1.355(6) . ?
N24 C98 1.306(7) . ?
N25 H25A 0.8600 . ?
N25 C100 1.408(6) . ?
N26 C106 1.348(7) . ?
N26 C110 1.344(7) . ?
N27 N28 1.355(6) . ?
N27 C111 1.303(7) . ?
N28 H28 0.8600 . ?
N28 C113 1.396(7) . ?
N29 N30 1.362(6) . ?
N29 C120 1.302(6) . ?
N30 H30A 0.8600 . ?
N30 C121 1.411(6) . ?
C85 C86 1.398(7) . ?
C85 C90 1.479(8) . ?
C86 H86 0.9300 . ?
C86 C87 1.392(9) . ?
C87 H87 0.9300 . ?
C87 C88 1.361(9) . ?
C88 H88 0.9300 . ?
C88 C89 1.399(7) . ?
C89 C98 1.464(8) . ?
C90 C91 1.492(8) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.394(8) . ?
C92 C97 1.387(7) . ?
C93 H93 0.9300 . ?
C93 C94 1.389(8) . ?
C94 H94 0.9300 . ?
C94 C95 1.392(8) . ?
C95 H95 0.9300 . ?
C95 C96 1.386(8) . ?
C96 H96 0.9300 . ?
C96 C97 1.388(7) . ?
C97 H97 0.9300 . ?
C98 C99 1.503(8) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 C101 1.398(7) . ?
C100 C105 1.385(7) . ?
C101 H101 0.9300 . ?
C101 C102 1.385(7) . ?
C102 H102 0.9300 . ?
C102 C103 1.388(8) . ?
C103 H103 0.9300 . ?
C103 C104 1.392(8) . ?
C104 H104 0.9300 . ?
C104 C105 1.375(8) . ?
C105 H105 0.9300 . ?
C106 C107 1.390(7) . ?
C106 C111 1.477(8) . ?
C107 H107 0.9300 . ?
C107 C108 1.398(10) . ?
C108 H108 0.9300 . ?
C108 C109 1.377(10) . ?
C109 H109 0.9300 . ?
C109 C110 1.410(7) . ?
C110 C120 1.466(8) . ?
C111 C112 1.485(8) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 C114 1.407(7) . ?
C113 C118 1.394(7) . ?
C114 H114 0.9300 . ?
C114 C115 1.384(8) . ?
C115 H115 0.9300 . ?
C115 C116 1.389(8) . ?
C116 H116 0.9300 . ?
C116 C117 1.392(7) . ?
C117 H117 0.9300 . ?
C117 C118 1.386(7) . ?
C118 H118 0.9300 . ?
C119 H11D 0.9600 . ?
C119 H11E 0.9600 . ?
C119 H11F 0.9600 . ?
C119 C120 1.496(8) . ?
C121 C122 1.387(7) . ?
C121 C126 1.397(8) . ?
C122 H122 0.9300 . ?
C122 C123 1.395(7) . ?
C123 H123 0.9300 . ?
C123 C124 1.376(8) . ?
C124 H124 0.9300 . ?
C124 C125 1.383(8) . ?
C125 H125 0.9300 . ?
C125 C126 1.387(8) . ?
C126 H126 0.9300 . ?
Zn2 N11 1.993(4) . ?
Zn2 N12 2.287(4) . ?
Zn2 N14 2.368(4) . ?
Zn2 N16 1.995(4) . ?
Zn2 N17 2.366(4) . ?
Zn2 N19 2.284(4) . ?
N11 C43 1.338(6) . ?
N11 C47 1.359(6) . ?
N12 N13 1.360(6) . ?
N12 C48 1.309(6) . ?
N13 H13A 0.8600 . ?
N13 C50 1.387(6) . ?
N14 N15 1.358(6) . ?
N14 C56 1.309(6) . ?
N15 H15 0.8600 . ?
N15 C58 1.391(7) . ?
N16 C64 1.349(6) . ?
N16 C68 1.343(6) . ?
N17 N18 1.353(5) . ?
N17 C69 1.302(6) . ?
N18 H18A 0.8600 . ?
N18 C71 1.401(6) . ?
N19 N20 1.353(6) . ?
N19 C77 1.299(6) . ?
N20 H20A 0.8600 . ?
N20 C79 1.395(6) . ?
C43 C44 1.386(7) . ?
C43 C48 1.469(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.408(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.393(7) . ?
C47 C56 1.466(7) . ?
C48 C49 1.501(7) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.386(7) . ?
C50 C55 1.407(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.388(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.390(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.379(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.389(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.499(7) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.392(7) . ?
C58 C63 1.411(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.391(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.372(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.369(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.382(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.388(6) . ?
C64 C69 1.472(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.389(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.382(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.382(7) . ?
C68 C77 1.475(6) . ?
C69 C70 1.497(6) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.395(7) . ?
C71 C76 1.396(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.380(7) . ?
C73 H73 0.9300 . ?
C73 C74 1.400(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.392(8) . ?
C75 H75 0.9300 . ?
C75 C76 1.390(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.500(6) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.388(7) . ?
C79 C84 1.401(7) . ?
C80 H80 0.9300 . ?
C80 C81 1.387(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.380(9) . ?
C82 H82 0.9300 . ?
C82 C83 1.396(9) . ?
C83 H83 0.9300 . ?
C83 C84 1.365(8) . ?
C84 H84 0.9300 . ?
Cl6 O21 1.411(5) . ?
Cl6 O22 1.398(4) . ?
Cl6 O23 1.513(5) . ?
Cl6 O24 1.390(5) . ?
Cl6 O25 1.393(5) . ?
Cl6 O26 1.515(5) . ?
Cl2 O5 1.441(4) . ?
Cl2 O6 1.429(5) . ?
Cl2 O7 1.439(4) . ?
Cl2 O8 1.430(5) . ?
Cl4 O13 1.417(4) . ?
Cl4 O14 1.432(4) . ?
Cl4 O15 1.439(4) . ?
Cl4 O16 1.450(4) . ?
Cl5 O17 1.434(4) . ?
Cl5 O18 1.430(4) . ?
Cl5 O19 1.448(4) . ?
Cl5 O20 1.432(4) . ?
Cl3 O9 1.441(4) . ?
Cl3 O10 1.423(4) . ?
Cl3 O11 1.431(4) . ?
Cl3 O12 1.454(4) . ?
Cl1 O1 1.436(5) . ?
Cl1 O2 1.410(5) . ?
Cl1 O3 1.413(4) . ?
Cl1 O4 1.461(5) . ?
O27 H27A 0.8498 . ?
O27 H27B 0.8496 . ?

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 N2 75.57(15) . . ?
N1 Zn1 N4 75.49(14) . . ?
N1 Zn1 N6 176.66(14) . . ?
N1 Zn1 N7 103.77(15) . . ?
N1 Zn1 N9 105.31(14) . . ?
N4 Zn1 N2 151.05(14) . . ?
N4 Zn1 N7 108.86(13) . . ?
N4 Zn1 N9 77.98(13) . . ?
N6 Zn1 N2 107.27(14) . . ?
N6 Zn1 N4 101.67(14) . . ?
N6 Zn1 N7 75.36(15) . . ?
N6 Zn1 N9 75.57(14) . . ?
N7 Zn1 N2 78.65(13) . . ?
N7 Zn1 N9 150.91(14) . . ?
N9 Zn1 N2 109.44(12) . . ?
C1 N1 Zn1 119.2(3) . . ?
C5 N1 Zn1 119.6(3) . . ?
C5 N1 C1 121.2(4) . . ?
N1 C1 C2 120.2(4) . . ?
N1 C1 C6 116.9(4) . . ?
C2 C1 C6 122.8(4) . . ?
N3 N2 Zn1 128.5(3) . . ?
C6 N2 Zn1 109.0(3) . . ?
C6 N2 N3 117.8(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
N2 N3 H3 119.2 . . ?
N2 N3 C8 121.5(4) . . ?
C8 N3 H3 119.2 . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 121.0(5) . . ?
C4 C3 H3A 119.5 . . ?
N5 N4 Zn1 127.3(3) . . ?
C14 N4 Zn1 109.2(3) . . ?
C14 N4 N5 117.8(4) . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.4(4) . . ?
C5 C4 H4 121.3 . . ?
N4 N5 H5 119.6 . . ?
N4 N5 C16 120.9(4) . . ?
C16 N5 H5 119.6 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C14 116.5(4) . . ?
C4 C5 C14 122.2(4) . . ?
C22 N6 Zn1 119.2(3) . . ?
C22 N6 C26 121.3(4) . . ?
C26 N6 Zn1 119.3(3) . . ?
C1 C6 C7 120.6(4) . . ?
N2 C6 C1 115.5(4) . . ?
N2 C6 C7 123.9(4) . . ?
N8 N7 Zn1 125.2(3) . . ?
C27 N7 Zn1 108.1(3) . . ?
C27 N7 N8 118.7(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 N8 H8 119.9 . . ?
N7 N8 C29 120.3(4) . . ?
C29 N8 H8 119.9 . . ?
N3 C8 C9 117.7(4) . . ?
C13 C8 N3 122.1(4) . . ?
C13 C8 C9 120.1(4) . . ?
N10 N9 Zn1 129.2(3) . . ?
C35 N9 Zn1 108.8(3) . . ?
C35 N9 N10 117.2(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(5) . . ?
C10 C9 H9 120.6 . . ?
N9 N10 H10 119.4 . . ?
N9 N10 C37 121.2(4) . . ?
C37 N10 H10 119.4 . . ?
C9 C10 H10A 119.2 . . ?
C9 C10 C11 121.7(5) . . ?
C11 C10 H10A 119.2 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(5) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.1(4) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N4 C14 C5 115.5(4) . . ?
N4 C14 C15 123.6(4) . . ?
C5 C14 C15 121.0(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 121.3(4) . . ?
C21 C16 N5 119.2(4) . . ?
C21 C16 C17 119.5(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.6(5) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N6 C22 C23 120.5(4) . . ?
N6 C22 C27 116.1(4) . . ?
C23 C22 C27 123.3(4) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(4) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(5) . . ?
C26 C25 H25 120.7 . . ?
N6 C26 C25 120.6(4) . . ?
N6 C26 C35 116.1(4) . . ?
C25 C26 C35 123.2(4) . . ?
N7 C27 C22 115.7(4) . . ?
N7 C27 C28 123.7(4) . . ?
C22 C27 C28 120.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 C30 118.3(4) . . ?
N8 C29 C34 121.9(4) . . ?
C30 C29 C34 119.8(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 120.2 . . ?
C33 C34 C29 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
N9 C35 C26 116.3(4) . . ?
N9 C35 C36 123.0(4) . . ?
C26 C35 C36 120.8(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N10 118.4(4) . . ?
C38 C37 C42 120.3(4) . . ?
C42 C37 N10 121.3(4) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.1(5) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(5) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(5) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(5) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 120.4 . . ?
C41 C42 C37 119.2(5) . . ?
C41 C42 H42 120.4 . . ?
N21 Zn3 N22 76.54(16) . . ?
N21 Zn3 N24 74.83(16) . . ?
N21 Zn3 N27 108.43(16) . . ?
N21 Zn3 N29 100.53(16) . . ?
N22 Zn3 N24 151.26(15) . . ?
N22 Zn3 N27 79.72(15) . . ?
N22 Zn3 N29 108.03(14) . . ?
N26 Zn3 N21 174.3(2) . . ?
N26 Zn3 N22 108.06(16) . . ?
N26 Zn3 N24 100.68(16) . . ?
N26 Zn3 N27 76.10(17) . . ?
N26 Zn3 N29 74.98(17) . . ?
N27 Zn3 N24 107.11(13) . . ?
N27 Zn3 N29 151.04(15) . . ?
N29 Zn3 N24 79.79(15) . . ?
C85 N21 Zn3 118.4(4) . . ?
C89 N21 Zn3 119.6(3) . . ?
C89 N21 C85 121.9(4) . . ?
N23 N22 Zn3 127.0(3) . . ?
C90 N22 Zn3 111.9(3) . . ?
C90 N22 N23 118.1(4) . . ?
N22 N23 H23A 119.9 . . ?
N22 N23 C92 120.1(4) . . ?
C92 N23 H23A 119.9 . . ?
N25 N24 Zn3 126.0(3) . . ?
C98 N24 Zn3 109.9(3) . . ?
C98 N24 N25 118.0(4) . . ?
N24 N25 H25A 119.9 . . ?
N24 N25 C100 120.3(4) . . ?
C100 N25 H25A 119.9 . . ?
C106 N26 Zn3 118.8(4) . . ?
C110 N26 Zn3 119.3(4) . . ?
C110 N26 C106 121.9(4) . . ?
N28 N27 Zn3 126.3(3) . . ?
C111 N27 Zn3 111.8(3) . . ?
C111 N27 N28 117.9(4) . . ?
N27 N28 H28 119.7 . . ?
N27 N28 C113 120.6(4) . . ?
C113 N28 H28 119.7 . . ?
N30 N29 Zn3 125.8(3) . . ?
C120 N29 Zn3 110.8(3) . . ?
C120 N29 N30 117.5(5) . . ?
N29 N30 H30A 120.0 . . ?
N29 N30 C121 120.1(4) . . ?
C121 N30 H30A 120.0 . . ?
N21 C85 C86 119.7(6) . . ?
N21 C85 C90 115.9(4) . . ?
C86 C85 C90 124.4(5) . . ?
C85 C86 H86 120.8 . . ?
C87 C86 C85 118.4(6) . . ?
C87 C86 H86 120.8 . . ?
C86 C87 H87 119.6 . . ?
C88 C87 C86 120.9(5) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 H88 120.5 . . ?
C87 C88 C89 118.9(6) . . ?
C89 C88 H88 120.5 . . ?
N21 C89 C88 120.2(5) . . ?
N21 C89 C98 117.1(4) . . ?
C88 C89 C98 122.6(5) . . ?
N22 C90 C85 115.8(5) . . ?
N22 C90 C91 123.3(5) . . ?
C85 C90 C91 120.9(5) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 N23 118.1(5) . . ?
C97 C92 N23 121.8(5) . . ?
C97 C92 C93 120.0(5) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 C92 119.7(5) . . ?
C94 C93 H93 120.2 . . ?
C93 C94 H94 119.7 . . ?
C93 C94 C95 120.7(5) . . ?
C95 C94 H94 119.7 . . ?
C94 C95 H95 120.5 . . ?
C96 C95 C94 118.9(5) . . ?
C96 C95 H95 120.5 . . ?
C95 C96 H96 119.5 . . ?
C95 C96 C97 121.1(5) . . ?
C97 C96 H96 119.5 . . ?
C92 C97 C96 119.6(5) . . ?
C92 C97 H97 120.2 . . ?
C96 C97 H97 120.2 . . ?
N24 C98 C89 114.8(5) . . ?
N24 C98 C99 122.5(5) . . ?
C89 C98 C99 122.7(5) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 N25 121.8(5) . . ?
C105 C100 N25 118.0(5) . . ?
C105 C100 C101 120.2(5) . . ?
C100 C101 H101 120.4 . . ?
C102 C101 C100 119.1(5) . . ?
C102 C101 H101 120.4 . . ?
C101 C102 H102 119.7 . . ?
C101 C102 C103 120.6(5) . . ?
C103 C102 H102 119.7 . . ?
C102 C103 H103 120.2 . . ?
C102 C103 C104 119.6(5) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 119.9 . . ?
C105 C104 C103 120.2(5) . . ?
C105 C104 H104 119.9 . . ?
C100 C105 H105 119.9 . . ?
C104 C105 C100 120.2(5) . . ?
C104 C105 H105 119.9 . . ?
N26 C106 C107 119.7(6) . . ?
N26 C106 C111 115.9(4) . . ?
C107 C106 C111 124.4(5) . . ?
C106 C107 H107 120.3 . . ?
C106 C107 C108 119.4(6) . . ?
C108 C107 H107 120.3 . . ?
C107 C108 H108 119.9 . . ?
C109 C108 C107 120.3(5) . . ?
C109 C108 H108 119.9 . . ?
C108 C109 H109 120.9 . . ?
C108 C109 C110 118.2(6) . . ?
C110 C109 H109 120.9 . . ?
N26 C110 C109 120.5(6) . . ?
N26 C110 C120 117.0(4) . . ?
C109 C110 C120 122.4(5) . . ?
N27 C111 C106 115.3(5) . . ?
N27 C111 C112 122.9(5) . . ?
C106 C111 C112 121.7(5) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
N28 C113 C114 118.7(4) . . ?
C118 C113 N28 122.2(5) . . ?
C118 C113 C114 118.9(5) . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.1(5) . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 119.7 . . ?
C114 C115 C116 120.6(5) . . ?
C116 C115 H115 119.7 . . ?
C115 C116 H116 120.2 . . ?
C115 C116 C117 119.6(5) . . ?
C117 C116 H116 120.2 . . ?
C116 C117 H117 119.9 . . ?
C118 C117 C116 120.2(5) . . ?
C118 C117 H117 119.9 . . ?
C113 C118 H118 119.7 . . ?
C117 C118 C113 120.6(5) . . ?
C117 C118 H118 119.7 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C120 C119 H11D 109.5 . . ?
C120 C119 H11E 109.5 . . ?
C120 C119 H11F 109.5 . . ?
N29 C120 C110 114.4(5) . . ?
N29 C120 C119 122.7(5) . . ?
C110 C120 C119 122.8(5) . . ?
C122 C121 N30 122.1(5) . . ?
C122 C121 C126 120.9(5) . . ?
C126 C121 N30 116.9(5) . . ?
C121 C122 H122 120.3 . . ?
C121 C122 C123 119.4(5) . . ?
C123 C122 H122 120.3 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0(5) . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.2(5) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 119.5 . . ?
C124 C125 C126 121.1(5) . . ?
C126 C125 H125 119.5 . . ?
C121 C126 H126 120.8 . . ?
C125 C126 C121 118.3(5) . . ?
C125 C126 H126 120.8 . . ?
N11 Zn2 N12 75.98(15) . . ?
N11 Zn2 N14 75.37(16) . . ?
N11 Zn2 N16 178.12(17) . . ?
N11 Zn2 N17 103.61(14) . . ?
N11 Zn2 N19 105.24(15) . . ?
N12 Zn2 N14 151.34(14) . . ?
N12 Zn2 N17 78.28(13) . . ?
N16 Zn2 N12 102.85(15) . . ?
N16 Zn2 N14 105.77(15) . . ?
N16 Zn2 N17 74.65(14) . . ?
N16 Zn2 N19 76.52(15) . . ?
N17 Zn2 N14 107.88(12) . . ?
N19 Zn2 N12 110.43(13) . . ?
N19 Zn2 N14 78.07(13) . . ?
N19 Zn2 N17 151.10(14) . . ?
C43 N11 Zn2 118.8(3) . . ?
C43 N11 C47 122.0(4) . . ?
C47 N11 Zn2 119.2(3) . . ?
N13 N12 Zn2 127.3(3) . . ?
C48 N12 Zn2 109.7(3) . . ?
C48 N12 N13 117.9(4) . . ?
N12 N13 H13A 119.7 . . ?
N12 N13 C50 120.6(4) . . ?
C50 N13 H13A 119.7 . . ?
N15 N14 Zn2 128.4(3) . . ?
C56 N14 Zn2 107.9(3) . . ?
C56 N14 N15 117.8(4) . . ?
N14 N15 H15 119.5 . . ?
N14 N15 C58 121.0(4) . . ?
C58 N15 H15 119.5 . . ?
C64 N16 Zn2 119.9(3) . . ?
C68 N16 Zn2 118.3(3) . . ?
C68 N16 C64 121.8(4) . . ?
N18 N17 Zn2 128.3(3) . . ?
C69 N17 Zn2 108.2(3) . . ?
C69 N17 N18 117.2(4) . . ?
N17 N18 H18A 119.6 . . ?
N17 N18 C71 120.8(4) . . ?
C71 N18 H18A 119.6 . . ?
N20 N19 Zn2 126.2(3) . . ?
C77 N19 Zn2 108.9(3) . . ?
C77 N19 N20 118.5(4) . . ?
N19 N20 H20A 119.6 . . ?
N19 N20 C79 120.8(4) . . ?
C79 N20 H20A 119.6 . . ?
N11 C43 C44 120.8(5) . . ?
N11 C43 C48 116.7(4) . . ?
C44 C43 C48 122.5(5) . . ?
C43 C44 H44 121.2 . . ?
C43 C44 C45 117.7(5) . . ?
C45 C44 H44 121.2 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(5) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.7(5) . . ?
C47 C46 H46 120.7 . . ?
N11 C47 C46 119.8(5) . . ?
N11 C47 C56 117.4(4) . . ?
C46 C47 C56 122.8(4) . . ?
N12 C48 C43 115.5(4) . . ?
N12 C48 C49 122.8(5) . . ?
C43 C48 C49 121.7(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N13 C50 C55 121.4(4) . . ?
C51 C50 N13 119.7(5) . . ?
C51 C50 C55 118.9(5) . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.1(5) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(5) . . ?
C55 C54 H54 119.6 . . ?
C50 C55 H55 120.1 . . ?
C54 C55 C50 119.8(5) . . ?
C54 C55 H55 120.1 . . ?
N14 C56 C47 115.8(4) . . ?
N14 C56 C57 122.9(5) . . ?
C47 C56 C57 121.3(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N15 C58 C59 122.1(5) . . ?
N15 C58 C63 119.1(5) . . ?
C59 C58 C63 118.7(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0(5) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(5) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.5(5) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.2 . . ?
C61 C62 C63 121.6(5) . . ?
C63 C62 H62 119.2 . . ?
C58 C63 H63 120.4 . . ?
C62 C63 C58 119.2(5) . . ?
C62 C63 H63 120.4 . . ?
N16 C64 C65 119.8(4) . . ?
N16 C64 C69 116.8(4) . . ?
C65 C64 C69 123.4(4) . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.3(5) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.4(5) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.7(5) . . ?
C68 C67 H67 120.2 . . ?
N16 C68 C67 120.0(4) . . ?
N16 C68 C77 116.2(4) . . ?
C67 C68 C77 123.7(4) . . ?
N17 C69 C64 115.8(4) . . ?
N17 C69 C70 123.3(4) . . ?
C64 C69 C70 121.0(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N18 118.2(4) . . ?
C72 C71 C76 120.4(4) . . ?
C76 C71 N18 121.3(4) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.8(5) . . ?
C73 C72 H72 120.1 . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.8(5) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 120.6 . . ?
C75 C74 C73 118.8(5) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 119.4 . . ?
C76 C75 C74 121.2(5) . . ?
C76 C75 H75 119.4 . . ?
C71 C76 H76 120.5 . . ?
C75 C76 C71 119.0(5) . . ?
C75 C76 H76 120.5 . . ?
N19 C77 C68 115.9(4) . . ?
N19 C77 C78 123.3(4) . . ?
C68 C77 C78 120.8(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N20 C79 C84 118.4(4) . . ?
C80 C79 N20 122.4(4) . . ?
C80 C79 C84 119.2(5) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.1(5) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.2(5) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 120.1 . . ?
C81 C82 C83 119.8(5) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.1(5) . . ?
C84 C83 H83 119.9 . . ?
C79 C84 H84 119.7 . . ?
C83 C84 C79 120.5(5) . . ?
C83 C84 H84 119.7 . . ?
O21 Cl6 O23 94.2(4) . . ?
O21 Cl6 O26 95.2(4) . . ?
O22 Cl6 O21 113.1(3) . . ?
O22 Cl6 O23 96.9(4) . . ?
O22 Cl6 O26 99.3(4) . . ?
O24 Cl6 O21 115.0(5) . . ?
O24 Cl6 O22 126.1(5) . . ?
O25 Cl6 O21 130.2(6) . . ?
O25 Cl6 O22 112.7(5) . . ?
O6 Cl2 O5 108.9(3) . . ?
O6 Cl2 O7 108.8(3) . . ?
O6 Cl2 O8 109.3(3) . . ?
O7 Cl2 O5 109.6(3) . . ?
O8 Cl2 O5 110.3(3) . . ?
O8 Cl2 O7 109.8(3) . . ?
O13 Cl4 O14 110.3(3) . . ?
O13 Cl4 O15 110.1(3) . . ?
O13 Cl4 O16 108.7(3) . . ?
O14 Cl4 O15 109.7(3) . . ?
O14 Cl4 O16 109.1(3) . . ?
O15 Cl4 O16 109.0(2) . . ?
O17 Cl5 O19 108.6(3) . . ?
O18 Cl5 O17 109.5(3) . . ?
O18 Cl5 O19 109.0(3) . . ?
O18 Cl5 O20 109.6(3) . . ?
O20 Cl5 O17 109.7(3) . . ?
O20 Cl5 O19 110.5(3) . . ?
O9 Cl3 O12 108.5(2) . . ?
O10 Cl3 O9 110.5(2) . . ?
O10 Cl3 O11 110.1(3) . . ?
O10 Cl3 O12 109.3(3) . . ?
O11 Cl3 O9 109.5(3) . . ?
O11 Cl3 O12 108.9(3) . . ?
O1 Cl1 O4 109.8(3) . . ?
O2 Cl1 O1 109.1(4) . . ?
O2 Cl1 O3 109.0(3) . . ?
O2 Cl1 O4 111.3(3) . . ?
O3 Cl1 O1 110.0(3) . . ?
O3 Cl1 O4 107.7(3) . . ?
H27A O27 H27B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 179.5(3) . . . . ?
Zn1 N1 C1 C6 2.8(5) . . . . ?
Zn1 N1 C5 C4 -176.0(3) . . . . ?
Zn1 N1 C5 C14 4.5(5) . . . . ?
Zn1 N2 N3 C8 37.7(6) . . . . ?
Zn1 N2 C6 C1 -20.3(4) . . . . ?
Zn1 N2 C6 C7 159.8(3) . . . . ?
Zn1 N4 N5 C16 47.0(5) . . . . ?
Zn1 N4 C14 C5 -19.6(4) . . . . ?
Zn1 N4 C14 C15 161.1(3) . . . . ?
Zn1 N6 C22 C23 174.0(3) . . . . ?
Zn1 N6 C22 C27 -2.9(5) . . . . ?
Zn1 N6 C26 C25 -172.7(3) . . . . ?
Zn1 N6 C26 C35 7.5(5) . . . . ?
Zn1 N7 N8 C29 49.8(5) . . . . ?
Zn1 N7 C27 C22 -25.5(4) . . . . ?
Zn1 N7 C27 C28 153.8(3) . . . . ?
Zn1 N9 N10 C37 31.8(6) . . . . ?
Zn1 N9 C35 C26 -18.9(4) . . . . ?
Zn1 N9 C35 C36 160.7(3) . . . . ?
N1 C1 C2 C3 -4.2(7) . . . . ?
N1 C1 C6 N2 13.9(6) . . . . ?
N1 C1 C6 C7 -166.3(4) . . . . ?
N1 C5 C14 N4 12.2(6) . . . . ?
N1 C5 C14 C15 -168.4(4) . . . . ?
C1 N1 C5 C4 2.4(6) . . . . ?
C1 N1 C5 C14 -177.0(4) . . . . ?
C1 C2 C3 C4 3.9(8) . . . . ?
N2 N3 C8 C9 -164.7(4) . . . . ?
N2 N3 C8 C13 18.0(6) . . . . ?
C2 C1 C6 N2 -162.7(4) . . . . ?
C2 C1 C6 C7 17.1(6) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
N3 N2 C6 C1 -178.1(4) . . . . ?
N3 N2 C6 C7 2.0(6) . . . . ?
N3 C8 C9 C10 179.6(4) . . . . ?
N3 C8 C13 C12 -176.9(4) . . . . ?
C3 C4 C5 N1 -2.7(7) . . . . ?
C3 C4 C5 C14 176.8(4) . . . . ?
N4 N5 C16 C17 26.4(6) . . . . ?
N4 N5 C16 C21 -154.2(4) . . . . ?
C4 C5 C14 N4 -167.2(4) . . . . ?
C4 C5 C14 C15 12.1(6) . . . . ?
N5 N4 C14 C5 -175.1(4) . . . . ?
N5 N4 C14 C15 5.6(6) . . . . ?
N5 C16 C17 C18 -179.0(4) . . . . ?
N5 C16 C21 C20 -179.9(4) . . . . ?
C5 N1 C1 C2 1.1(6) . . . . ?
C5 N1 C1 C6 -175.6(4) . . . . ?
N6 C22 C23 C24 -0.6(7) . . . . ?
N6 C22 C27 N7 21.4(6) . . . . ?
N6 C22 C27 C28 -158.0(4) . . . . ?
N6 C26 C35 N9 9.9(5) . . . . ?
N6 C26 C35 C36 -169.7(4) . . . . ?
C6 C1 C2 C3 172.3(4) . . . . ?
C6 N2 N3 C8 -169.5(4) . . . . ?
N7 N8 C29 C30 -159.5(4) . . . . ?
N7 N8 C29 C34 20.8(6) . . . . ?
N8 N7 C27 C22 -176.3(4) . . . . ?
N8 N7 C27 C28 3.1(6) . . . . ?
N8 C29 C30 C31 178.7(5) . . . . ?
N8 C29 C34 C33 -176.9(4) . . . . ?
C8 C9 C10 C11 -1.6(8) . . . . ?
N9 N10 C37 C38 -150.6(4) . . . . ?
N9 N10 C37 C42 30.9(6) . . . . ?
C9 C8 C13 C12 5.8(7) . . . . ?
C9 C10 C11 C12 3.3(8) . . . . ?
N10 N9 C35 C26 -176.7(4) . . . . ?
N10 N9 C35 C36 2.9(6) . . . . ?
N10 C37 C38 C39 179.0(4) . . . . ?
N10 C37 C42 C41 -177.2(4) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C11 C12 C13 C8 -4.1(7) . . . . ?
C13 C8 C9 C10 -3.0(7) . . . . ?
C14 N4 N5 C16 -162.5(4) . . . . ?
C16 C17 C18 C19 -2.1(7) . . . . ?
C17 C16 C21 C20 -0.5(7) . . . . ?
C17 C18 C19 C20 1.5(8) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C19 C20 C21 C16 -0.1(8) . . . . ?
C21 C16 C17 C18 1.6(7) . . . . ?
C22 N6 C26 C25 2.8(6) . . . . ?
C22 N6 C26 C35 -176.9(4) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C23 C22 C27 N7 -155.4(4) . . . . ?
C23 C22 C27 C28 25.2(6) . . . . ?
C23 C24 C25 C26 -0.3(8) . . . . ?
C24 C25 C26 N6 -1.9(7) . . . . ?
C24 C25 C26 C35 177.8(4) . . . . ?
C25 C26 C35 N9 -169.8(4) . . . . ?
C25 C26 C35 C36 10.6(6) . . . . ?
C26 N6 C22 C23 -1.6(6) . . . . ?
C26 N6 C22 C27 -178.4(4) . . . . ?
C27 N7 N8 C29 -164.9(4) . . . . ?
C27 C22 C23 C24 176.1(4) . . . . ?
C29 C30 C31 C32 -1.4(8) . . . . ?
C30 C29 C34 C33 3.5(7) . . . . ?
C30 C31 C32 C33 2.6(9) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
C32 C33 C34 C29 -2.2(7) . . . . ?
C34 C29 C30 C31 -1.7(7) . . . . ?
C35 N9 N10 C37 -175.7(4) . . . . ?
C37 C38 C39 C40 -0.3(8) . . . . ?
C38 C37 C42 C41 4.3(7) . . . . ?
C38 C39 C40 C41 1.2(8) . . . . ?
C39 C40 C41 C42 0.7(7) . . . . ?
C40 C41 C42 C37 -3.4(7) . . . . ?
C42 C37 C38 C39 -2.5(7) . . . . ?
Zn3 N21 C85 C86 174.6(4) . . . . ?
Zn3 N21 C85 C90 -5.7(5) . . . . ?
Zn3 N21 C89 C88 -175.2(3) . . . . ?
Zn3 N21 C89 C98 1.7(6) . . . . ?
Zn3 N22 N23 C92 -36.1(6) . . . . ?
Zn3 N22 C90 C85 11.1(5) . . . . ?
Zn3 N22 C90 C91 -168.7(4) . . . . ?
Zn3 N24 N25 C100 -52.0(5) . . . . ?
Zn3 N24 C98 C89 21.0(5) . . . . ?
Zn3 N24 C98 C99 -157.7(4) . . . . ?
Zn3 N26 C106 C107 177.2(3) . . . . ?
Zn3 N26 C106 C111 -3.4(5) . . . . ?
Zn3 N26 C110 C109 -178.0(4) . . . . ?
Zn3 N26 C110 C120 -0.4(5) . . . . ?
Zn3 N27 N28 C113 -38.4(6) . . . . ?
Zn3 N27 C111 C106 15.0(5) . . . . ?
Zn3 N27 C111 C112 -165.4(4) . . . . ?
Zn3 N29 N30 C121 -53.2(5) . . . . ?
Zn3 N29 C120 C110 20.1(5) . . . . ?
Zn3 N29 C120 C119 -159.4(4) . . . . ?
N21 C85 C86 C87 0.2(7) . . . . ?
N21 C85 C90 N22 -4.5(6) . . . . ?
N21 C85 C90 C91 175.3(5) . . . . ?
N21 C89 C98 N24 -16.8(6) . . . . ?
N21 C89 C98 C99 161.9(5) . . . . ?
N22 N23 C92 C93 147.4(4) . . . . ?
N22 N23 C92 C97 -37.3(7) . . . . ?
N23 N22 C90 C85 172.9(4) . . . . ?
N23 N22 C90 C91 -6.9(7) . . . . ?
N23 C92 C93 C94 175.3(4) . . . . ?
N23 C92 C97 C96 -176.4(4) . . . . ?
N24 N25 C100 C101 -14.9(6) . . . . ?
N24 N25 C100 C105 167.7(4) . . . . ?
N25 N24 C98 C89 175.4(4) . . . . ?
N25 N24 C98 C99 -3.4(7) . . . . ?
N25 C100 C101 C102 -179.4(4) . . . . ?
N25 C100 C105 C104 178.9(4) . . . . ?
N26 C106 C107 C108 0.2(7) . . . . ?
N26 C106 C111 N27 -8.8(6) . . . . ?
N26 C106 C111 C112 171.5(4) . . . . ?
N26 C110 C120 N29 -14.7(6) . . . . ?
N26 C110 C120 C119 164.8(5) . . . . ?
N27 N28 C113 C114 150.2(4) . . . . ?
N27 N28 C113 C118 -34.8(6) . . . . ?
N28 N27 C111 C106 174.1(4) . . . . ?
N28 N27 C111 C112 -6.2(6) . . . . ?
N28 C113 C114 C115 175.2(4) . . . . ?
N28 C113 C118 C117 -176.6(4) . . . . ?
N29 N30 C121 C122 -13.7(7) . . . . ?
N29 N30 C121 C126 169.0(4) . . . . ?
N30 N29 C120 C110 174.9(4) . . . . ?
N30 N29 C120 C119 -4.6(7) . . . . ?
N30 C121 C122 C123 -178.9(4) . . . . ?
N30 C121 C126 C125 177.5(5) . . . . ?
C85 N21 C89 C88 0.6(7) . . . . ?
C85 N21 C89 C98 177.5(4) . . . . ?
C85 C86 C87 C88 1.4(8) . . . . ?
C86 C85 C90 N22 175.1(5) . . . . ?
C86 C85 C90 C91 -5.1(8) . . . . ?
C86 C87 C88 C89 -2.0(8) . . . . ?
C87 C88 C89 N21 1.0(7) . . . . ?
C87 C88 C89 C98 -175.7(5) . . . . ?
C88 C89 C98 N24 160.0(5) . . . . ?
C88 C89 C98 C99 -21.4(7) . . . . ?
C89 N21 C85 C86 -1.2(7) . . . . ?
C89 N21 C85 C90 178.4(4) . . . . ?
C90 N22 N23 C92 165.1(4) . . . . ?
C90 C85 C86 C87 -179.4(5) . . . . ?
C92 C93 C94 C95 1.3(7) . . . . ?
C93 C92 C97 C96 -1.1(7) . . . . ?
C93 C94 C95 C96 -1.1(8) . . . . ?
C94 C95 C96 C97 -0.2(7) . . . . ?
C95 C96 C97 C92 1.3(7) . . . . ?
C97 C92 C93 C94 -0.2(7) . . . . ?
C98 N24 N25 C100 158.2(4) . . . . ?
C100 C101 C102 C103 0.9(7) . . . . ?
C101 C100 C105 C104 1.4(7) . . . . ?
C101 C102 C103 C104 0.9(8) . . . . ?
C102 C103 C104 C105 -1.6(8) . . . . ?
C103 C104 C105 C100 0.4(8) . . . . ?
C105 C100 C101 C102 -2.0(7) . . . . ?
C106 N26 C110 C109 0.4(7) . . . . ?
C106 N26 C110 C120 177.9(4) . . . . ?
C106 C107 C108 C109 1.4(8) . . . . ?
C107 C106 C111 N27 170.5(4) . . . . ?
C107 C106 C111 C112 -9.2(7) . . . . ?
C107 C108 C109 C110 -2.1(8) . . . . ?
C108 C109 C110 N26 1.2(7) . . . . ?
C108 C109 C110 C120 -176.2(5) . . . . ?
C109 C110 C120 N29 162.7(5) . . . . ?
C109 C110 C120 C119 -17.8(7) . . . . ?
C110 N26 C106 C107 -1.1(7) . . . . ?
C110 N26 C106 C111 178.3(4) . . . . ?
C111 N27 N28 C113 165.9(4) . . . . ?
C111 C106 C107 C108 -179.1(5) . . . . ?
C113 C114 C115 C116 1.0(8) . . . . ?
C114 C113 C118 C117 -1.5(7) . . . . ?
C114 C115 C116 C117 -0.3(8) . . . . ?
C115 C116 C117 C118 -1.3(7) . . . . ?
C116 C117 C118 C113 2.2(7) . . . . ?
C118 C113 C114 C115 -0.1(7) . . . . ?
C120 N29 N30 C121 156.2(4) . . . . ?
C121 C122 C123 C124 1.6(7) . . . . ?
C122 C121 C126 C125 0.1(7) . . . . ?
C122 C123 C124 C125 0.1(8) . . . . ?
C123 C124 C125 C126 -1.7(9) . . . . ?
C124 C125 C126 C121 1.6(8) . . . . ?
C126 C121 C122 C123 -1.6(7) . . . . ?
Zn2 N11 C43 C44 -177.3(3) . . . . ?
Zn2 N11 C43 C48 4.5(5) . . . . ?
Zn2 N11 C47 C46 178.7(3) . . . . ?
Zn2 N11 C47 C56 1.6(5) . . . . ?
Zn2 N12 N13 C50 43.8(5) . . . . ?
Zn2 N12 C48 C43 -18.6(5) . . . . ?
Zn2 N12 C48 C49 161.8(4) . . . . ?
Zn2 N14 N15 C58 39.2(6) . . . . ?
Zn2 N14 C56 C47 -22.2(4) . . . . ?
Zn2 N14 C56 C57 156.6(4) . . . . ?
Zn2 N16 C64 C65 -176.5(3) . . . . ?
Zn2 N16 C64 C69 5.5(5) . . . . ?
Zn2 N16 C68 C67 177.6(3) . . . . ?
Zn2 N16 C68 C77 -0.2(5) . . . . ?
Zn2 N17 N18 C71 37.8(5) . . . . ?
Zn2 N17 C69 C64 -22.0(4) . . . . ?
Zn2 N17 C69 C70 157.3(3) . . . . ?
Zn2 N19 N20 C79 45.6(5) . . . . ?
Zn2 N19 C77 C68 -21.9(4) . . . . ?
Zn2 N19 C77 C78 157.1(3) . . . . ?
N11 C43 C44 C45 -1.0(7) . . . . ?
N11 C43 C48 N12 11.2(6) . . . . ?
N11 C43 C48 C49 -169.2(4) . . . . ?
N11 C47 C56 N14 16.3(6) . . . . ?
N11 C47 C56 C57 -162.6(4) . . . . ?
N12 N13 C50 C51 -153.5(4) . . . . ?
N12 N13 C50 C55 27.1(6) . . . . ?
N13 N12 C48 C43 -175.1(4) . . . . ?
N13 N12 C48 C49 5.3(6) . . . . ?
N13 C50 C51 C52 178.9(4) . . . . ?
N13 C50 C55 C54 -178.4(4) . . . . ?
N14 N15 C58 C59 20.9(7) . . . . ?
N14 N15 C58 C63 -160.2(4) . . . . ?
N15 N14 C56 C47 -177.4(4) . . . . ?
N15 N14 C56 C57 1.4(6) . . . . ?
N15 C58 C59 C60 -175.4(4) . . . . ?
N15 C58 C63 C62 178.2(4) . . . . ?
N16 C64 C65 C66 -1.0(8) . . . . ?
N16 C64 C69 N17 13.7(6) . . . . ?
N16 C64 C69 C70 -165.6(4) . . . . ?
N16 C68 C77 N19 16.7(6) . . . . ?
N16 C68 C77 C78 -162.4(4) . . . . ?
N17 N18 C71 C72 -151.7(4) . . . . ?
N17 N18 C71 C76 30.3(6) . . . . ?
N18 N17 C69 C64 -176.5(4) . . . . ?
N18 N17 C69 C70 2.8(6) . . . . ?
N18 C71 C72 C73 179.5(4) . . . . ?
N18 C71 C76 C75 -178.9(4) . . . . ?
N19 N20 C79 C80 24.0(6) . . . . ?
N19 N20 C79 C84 -156.6(4) . . . . ?
N20 N19 C77 C68 -175.7(4) . . . . ?
N20 N19 C77 C78 3.4(6) . . . . ?
N20 C79 C80 C81 -177.4(4) . . . . ?
N20 C79 C84 C83 178.6(5) . . . . ?
C43 N11 C47 C46 0.2(7) . . . . ?
C43 N11 C47 C56 -176.8(4) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
C44 C43 C48 N12 -167.0(4) . . . . ?
C44 C43 C48 C49 12.6(7) . . . . ?
C44 C45 C46 C47 1.8(8) . . . . ?
C45 C46 C47 N11 -1.7(7) . . . . ?
C45 C46 C47 C56 175.2(5) . . . . ?
C46 C47 C56 N14 -160.6(4) . . . . ?
C46 C47 C56 C57 20.5(7) . . . . ?
C47 N11 C43 C44 1.2(6) . . . . ?
C47 N11 C43 C48 -177.0(4) . . . . ?
C48 N12 N13 C50 -164.3(4) . . . . ?
C48 C43 C44 C45 177.1(4) . . . . ?
C50 C51 C52 C53 0.6(8) . . . . ?
C51 C50 C55 C54 2.2(7) . . . . ?
C51 C52 C53 C54 0.1(8) . . . . ?
C52 C53 C54 C55 0.4(8) . . . . ?
C53 C54 C55 C50 -1.5(7) . . . . ?
C55 C50 C51 C52 -1.7(7) . . . . ?
C56 N14 N15 C58 -171.4(4) . . . . ?
C58 C59 C60 C61 -4.7(7) . . . . ?
C59 C58 C63 C62 -2.9(7) . . . . ?
C59 C60 C61 C62 0.7(7) . . . . ?
C60 C61 C62 C63 2.2(8) . . . . ?
C61 C62 C63 C58 -1.1(8) . . . . ?
C63 C58 C59 C60 5.7(7) . . . . ?
C64 N16 C68 C67 -0.2(6) . . . . ?
C64 N16 C68 C77 -178.0(4) . . . . ?
C64 C65 C66 C67 -0.3(9) . . . . ?
C65 C64 C69 N17 -164.2(4) . . . . ?
C65 C64 C69 C70 16.5(7) . . . . ?
C65 C66 C67 C68 1.4(9) . . . . ?
C66 C67 C68 N16 -1.1(7) . . . . ?
C66 C67 C68 C77 176.5(5) . . . . ?
C67 C68 C77 N19 -161.0(4) . . . . ?
C67 C68 C77 C78 19.9(7) . . . . ?
C68 N16 C64 C65 1.3(6) . . . . ?
C68 N16 C64 C69 -176.7(4) . . . . ?
C69 N17 N18 C71 -173.6(4) . . . . ?
C69 C64 C65 C66 176.8(5) . . . . ?
C71 C72 C73 C74 0.6(7) . . . . ?
C72 C71 C76 C75 3.1(7) . . . . ?
C72 C73 C74 C75 0.7(7) . . . . ?
C73 C74 C75 C76 0.0(7) . . . . ?
C74 C75 C76 C71 -1.9(7) . . . . ?
C76 C71 C72 C73 -2.5(7) . . . . ?
C77 N19 N20 C79 -165.7(4) . . . . ?
C79 C80 C81 C82 -2.1(7) . . . . ?
C80 C79 C84 C83 -1.9(7) . . . . ?
C80 C81 C82 C83 -0.3(8) . . . . ?
C81 C82 C83 C84 1.6(9) . . . . ?
C82 C83 C84 C79 -0.5(9) . . . . ?
C84 C79 C80 C81 3.2(7) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-11 -2 3 0.0426 -11.0000 -2.0004 3.0002 -0.1268 0.9542 -0.3415
7 2 -9 0.0446 6.9999 2.0007 -9.0001 -0.1347 -0.9473 -0.2686
6 0 9 0.0639 6.0001 -0.0005 9.0000 0.3923 -0.0104 0.9151
-4 13 2 0.0447 -4.0000 13.0000 2.0002 0.8902 0.2186 -0.4538
0 -13 -4 0.0427 -0.0000 -13.0000 -4.0002 -1.0032 -0.0249 0.1062
-9 6 -4 0.0846 -9.0000 6.0002 -3.9998 0.1587 0.3844 -0.9194
8 -8 2 0.0530 8.0000 -8.0001 1.9998 -0.3742 -0.3811 0.7908
5 10 6 0.0521 5.0000 9.9999 6.0001 0.9287 -0.2031 0.3806
-11 3 3 0.0360 -11.0000 2.9997 3.0002 0.2020 0.8920 -0.4833
3 -10 7 0.0660 3.0001 -10.0006 6.9999 -0.3685 0.2360 0.9051
8 4 -8 0.0485 7.9999 4.0007 -8.0001 0.0436 -0.9973 -0.2056
0 -14 0 0.0396 0.0000 -14.0002 -0.0002 -0.9205 0.1742 0.3970
0 14 -2 0.0377 -0.0001 14.0004 -1.9999 0.8462 -0.2676 -0.5282
2 1 11 0.0683 2.0001 0.9993 11.0000 0.4935 0.3576 0.8016

_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_zn-ocf3
_database_code_depnum_ccdc_archive 'CCDC 2086271'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H38 F12 N10 O4 Zn, 2(Cl O4)'
_chemical_formula_sum            'C46 H38 Cl2 F12 N10 O12 Zn'
_chemical_formula_weight         1287.13
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C184 H152 Cl8 F48 N40 O48 Zn4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   13.1544(4)
_cell_length_b                   21.5464(4)
_cell_length_c                   18.6498(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.320(3)
_cell_angle_gamma                90
_cell_volume                     4988.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14852
_cell_measurement_temperature    120.1(4)
_cell_measurement_theta_max      30.8300
_cell_measurement_theta_min      3.6170
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38078
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.243
_diffrn_reflns_theta_min         3.277
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.1(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -55.00   38.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509  -57.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509    0.0000   90.0000 134

#__ type_ start__ end____ width___ exp.time_
  3 omega   54.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509    0.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega  -37.00  -10.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509    0.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -84.00    7.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.7322  -37.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega  -38.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.7322   57.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega  -54.00  -27.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9509  -37.0000 -120.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0271983000
_diffrn_orient_matrix_UB_12      0.0230884000
_diffrn_orient_matrix_UB_13      -0.0265105000
_diffrn_orient_matrix_UB_21      0.0486940000
_diffrn_orient_matrix_UB_22      0.0170197000
_diffrn_orient_matrix_UB_23      0.0082793000
_diffrn_orient_matrix_UB_31      0.0124260000
_diffrn_orient_matrix_UB_32      -0.0161517000
_diffrn_orient_matrix_UB_33      -0.0291996000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.908
_reflns_number_gt                11268
_reflns_number_total             12468
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    ?
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.492(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         12468
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.017
_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)+(0.0364P)²+4.0692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          'Structure refined as a racemic twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.508(9)
 0.492(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), N3(H3), C3(H3A), C4(H4), N5(H5), N8(H8), C9(H9), N10(H10), C10(H10A),
 C12(H12), C13(H13), C18(H18), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27), C32(H32), C33(H33), C35(H35), C36(H36), C41(H41), C42(H42),
 C44(H44), C45(H45)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C39(H39A,H39B,H39C)
;
_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
Zn1 Zn 0.49282(3) 0.65168(2) 0.51396(2) 0.01688(9) Uani 1 1 d . . . . .
F1 F 0.8227(2) 0.47141(12) 0.25302(18) 0.0473(7) Uani 1 1 d . . . . .
O1 O 0.7365(2) 0.55999(13) 0.25444(16) 0.0296(6) Uani 1 1 d . . . . .
N1 N 0.3418(2) 0.65517(12) 0.51436(17) 0.0153(6) Uani 1 1 d . . . . .
C1 C 0.2719(3) 0.60896(15) 0.4849(2) 0.0174(7) Uani 1 1 d . . . . .
F2 F 0.8870(2) 0.55853(13) 0.23260(16) 0.0426(6) Uani 1 1 d . . . . .
O2 O 1.0085(2) 0.73229(13) 0.74511(16) 0.0256(6) Uani 1 1 d . . . . .
N2 N 0.3980(2) 0.56794(13) 0.43360(17) 0.0183(6) Uani 1 1 d . . . . .
C2 C 0.1656(3) 0.61323(18) 0.4840(2) 0.0268(8) Uani 1 1 d . . . . .
H2 H 0.1169 0.5814 0.4636 0.032 Uiso 1 1 calc R . . . .
F3 F 0.8880(2) 0.53533(14) 0.34530(16) 0.0492(7) Uani 1 1 d . . . . .
O3 O -0.0096(2) 0.73708(12) 0.26665(15) 0.0252(6) Uani 1 1 d . . . . .
N3 N 0.4434(3) 0.51974(14) 0.40754(19) 0.0243(7) Uani 1 1 d . . . . .
H3 H 0.4262 0.4822 0.4144 0.029 Uiso 1 1 calc R . . . .
C3 C 0.1343(3) 0.66520(19) 0.5138(3) 0.0314(9) Uani 1 1 d . . . . .
H3A H 0.0637 0.6686 0.5136 0.038 Uiso 1 1 calc R . . . .
F4 F 1.0377(2) 0.68164(14) 0.65001(18) 0.0523(8) Uani 1 1 d . . . . .
O4 O 0.2104(2) 0.56909(13) 0.75238(16) 0.0295(6) Uani 1 1 d . . . . .
N4 N 0.4935(2) 0.73520(13) 0.58623(16) 0.0152(5) Uani 1 1 d . . . . .
C4 C 0.2066(3) 0.71229(17) 0.5441(2) 0.0241(8) Uani 1 1 d . . . . .
H4 H 0.1852 0.7478 0.5637 0.029 Uiso 1 1 calc R . . . .
F5 F 1.0910(2) 0.77569(12) 0.67102(15) 0.0370(6) Uani 1 1 d . . . . .
N5 N 0.5718(2) 0.77975(13) 0.60731(18) 0.0181(6) Uani 1 1 d . . . . .
H5 H 0.5535 0.8182 0.6018 0.022 Uiso 1 1 calc R . . . .
C5 C 0.3117(3) 0.70588(14) 0.5448(2) 0.0164(7) Uani 1 1 d . . . . .
F6 F 1.16840(19) 0.70502(12) 0.75159(17) 0.0430(7) Uani 1 1 d . . . . .
N6 N 0.6378(2) 0.64642(12) 0.50285(17) 0.0148(6) Uani 1 1 d . . . . .
C6 C 0.3124(3) 0.55650(16) 0.4511(2) 0.0198(7) Uani 1 1 d . . . . .
F7 F -0.0819(3) 0.7574(2) 0.3542(2) 0.0884(15) Uani 1 1 d . . . . .
N7 N 0.5000(2) 0.73372(13) 0.43151(17) 0.0172(6) Uani 1 1 d . . . . .
C7 C 0.2575(3) 0.49448(16) 0.4407(3) 0.0286(9) Uani 1 1 d . . . . .
H7A H 0.2989 0.4665 0.4794 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.2515 0.4781 0.3916 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.1869 0.4992 0.4445 0.043 Uiso 1 1 calc GR . . . .
F8 F -0.16818(19) 0.70466(13) 0.25794(16) 0.0417(6) Uani 1 1 d . . . . .
N8 N 0.4284(2) 0.78130(14) 0.41208(18) 0.0204(6) Uani 1 1 d . . . . .
H8 H 0.4503 0.8190 0.4207 0.024 Uiso 1 1 calc R . . . .
C8 C 0.5175(3) 0.53065(16) 0.3698(2) 0.0203(7) Uani 1 1 d . . . . .
F9 F -0.0343(2) 0.66480(17) 0.3421(2) 0.0777(12) Uani 1 1 d . . . . .
N9 N 0.5666(2) 0.56595(13) 0.58334(16) 0.0165(6) Uani 1 1 d . . . . .
C9 C 0.5837(3) 0.48191(17) 0.3641(2) 0.0278(8) Uani 1 1 d . . . . .
H9 H 0.5781 0.4436 0.3855 0.033 Uiso 1 1 calc R . . . .
F10 F 0.0612(2) 0.54356(17) 0.65905(17) 0.0594(9) Uani 1 1 d . . . . .
N10 N 0.5150(2) 0.52214(13) 0.61088(18) 0.0200(6) Uani 1 1 d . . . . .
H10 H 0.5307 0.4838 0.6073 0.024 Uiso 1 1 calc R . . . .
C10 C 0.6579(4) 0.48995(18) 0.3266(3) 0.0311(9) Uani 1 1 d . . . . .
H10A H 0.7013 0.4571 0.3221 0.037 Uiso 1 1 calc R . . . .
F11 F 0.1222(2) 0.48132(13) 0.75340(19) 0.0521(8) Uani 1 1 d . . . . .
C11 C 0.6665(3) 0.54678(17) 0.2962(2) 0.0223(7) Uani 1 1 d . . . . .
F12 F 0.0572(2) 0.56963(14) 0.76965(17) 0.0484(7) Uani 1 1 d . . . . .
C12 C 0.6017(3) 0.59592(16) 0.3014(2) 0.0222(7) Uani 1 1 d . . . . .
H12 H 0.6086 0.6343 0.2806 0.027 Uiso 1 1 calc R . . . .
C13 C 0.5267(3) 0.58765(17) 0.3376(2) 0.0224(7) Uani 1 1 d . . . . .
H13 H 0.4820 0.6204 0.3405 0.027 Uiso 1 1 calc R . . . .
C14 C 0.8319(3) 0.5312(2) 0.2722(3) 0.0333(9) Uani 1 1 d . . . . .
C15 C 0.3954(3) 0.75275(15) 0.5769(2) 0.0163(6) Uani 1 1 d . . . . .
C16 C 0.3656(3) 0.81662(16) 0.5938(2) 0.0208(7) Uani 1 1 d . . . . .
H16A H 0.4239 0.8342 0.6344 0.031 Uiso 1 1 calc GR . . . .
H16B H 0.3023 0.8146 0.6086 0.031 Uiso 1 1 calc GR . . . .
H16C H 0.3513 0.8421 0.5493 0.031 Uiso 1 1 calc GR . . . .
C17 C 0.6804(3) 0.76438(15) 0.63740(19) 0.0160(6) Uani 1 1 d . . . . .
C18 C 0.7161(3) 0.70676(15) 0.6691(2) 0.0174(7) Uani 1 1 d . . . . .
H18 H 0.6667 0.6757 0.6683 0.021 Uiso 1 1 calc R . . . .
C19 C 0.8257(3) 0.69565(16) 0.7020(2) 0.0191(7) Uani 1 1 d . . . . .
H19 H 0.8503 0.6569 0.7222 0.023 Uiso 1 1 calc R . . . .
C20 C 0.8979(3) 0.74292(16) 0.7042(2) 0.0191(7) Uani 1 1 d . . . . .
C21 C 0.8638(3) 0.80032(16) 0.6722(2) 0.0212(7) Uani 1 1 d . . . . .
H21 H 0.9137 0.8313 0.6734 0.025 Uiso 1 1 calc R . . . .
C22 C 0.7553(3) 0.81121(16) 0.6384(2) 0.0188(7) Uani 1 1 d . . . . .
H22 H 0.7315 0.8495 0.6162 0.023 Uiso 1 1 calc R . . . .
C23 C 1.0739(3) 0.72355(19) 0.7042(3) 0.0292(9) Uani 1 1 d . . . . .
C24 C 0.6734(3) 0.69212(15) 0.4681(2) 0.0160(6) Uani 1 1 d . . . . .
C25 C 0.7715(3) 0.68648(16) 0.4555(2) 0.0229(7) Uani 1 1 d . . . . .
H25 H 0.7972 0.7184 0.4326 0.027 Uiso 1 1 calc R . . . .
C26 C 0.8302(3) 0.63239(17) 0.4778(2) 0.0280(8) Uani 1 1 d . . . . .
H26 H 0.8948 0.6272 0.4685 0.034 Uiso 1 1 calc R . . . .
C27 C 0.7930(3) 0.58607(16) 0.5140(2) 0.0231(7) Uani 1 1 d . . . . .
H27 H 0.8326 0.5498 0.5296 0.028 Uiso 1 1 calc R . . . .
C28 C 0.6956(3) 0.59434(14) 0.5267(2) 0.0163(6) Uani 1 1 d . . . . .
C29 C 0.6003(3) 0.74545(15) 0.4413(2) 0.0179(7) Uani 1 1 d . . . . .
C30 C 0.6431(3) 0.80739(16) 0.4281(2) 0.0227(7) Uani 1 1 d . . . . .
H30A H 0.6031 0.8218 0.3780 0.034 Uiso 1 1 calc GR . . . .
H30B H 0.7177 0.8034 0.4329 0.034 Uiso 1 1 calc GR . . . .
H30C H 0.6358 0.8366 0.4651 0.034 Uiso 1 1 calc GR . . . .
C31 C 0.3181(3) 0.76837(15) 0.37774(19) 0.0169(7) Uani 1 1 d . . . . .
C32 C 0.2823(3) 0.71050(16) 0.3456(2) 0.0190(7) Uani 1 1 d . . . . .
H32 H 0.3315 0.6790 0.3475 0.023 Uiso 1 1 calc R . . . .
C33 C 0.1734(3) 0.70018(16) 0.3110(2) 0.0197(7) Uani 1 1 d . . . . .
H33 H 0.1491 0.6616 0.2899 0.024 Uiso 1 1 calc R . . . .
C34 C 0.1009(3) 0.74722(17) 0.3077(2) 0.0209(7) Uani 1 1 d . . . . .
C35 C 0.1344(3) 0.80448(17) 0.3393(2) 0.0223(8) Uani 1 1 d . . . . .
H35 H 0.0844 0.8357 0.3367 0.027 Uiso 1 1 calc R . . . .
C36 C 0.2434(3) 0.81524(17) 0.3750(2) 0.0210(7) Uani 1 1 d . . . . .
H36 H 0.2668 0.8536 0.3972 0.025 Uiso 1 1 calc R . . . .
C37 C -0.0711(3) 0.7162(2) 0.3050(3) 0.0332(9) Uani 1 1 d . . . . .
C38 C 0.6486(3) 0.54783(15) 0.56418(19) 0.0163(6) Uani 1 1 d . . . . .
C39 C 0.6925(3) 0.48328(17) 0.5745(2) 0.0248(8) Uani 1 1 d . . . . .
H39A H 0.6797 0.4645 0.6175 0.037 Uiso 1 1 calc GR . . . .
H39B H 0.7686 0.4845 0.5831 0.037 Uiso 1 1 calc GR . . . .
H39C H 0.6574 0.4594 0.5297 0.037 Uiso 1 1 calc GR . . . .
C40 C 0.4381(3) 0.53617(16) 0.6445(2) 0.0184(7) Uani 1 1 d . . . . .
C41 C 0.4324(3) 0.59273(16) 0.6791(2) 0.0198(7) Uani 1 1 d . . . . .
H41 H 0.4812 0.6241 0.6797 0.024 Uiso 1 1 calc R . . . .
C42 C 0.3543(3) 0.60244(16) 0.7127(2) 0.0214(7) Uani 1 1 d . . . . .
H42 H 0.3499 0.6405 0.7350 0.026 Uiso 1 1 calc R . . . .
C43 C 0.2828(3) 0.55555(17) 0.7131(2) 0.0222(7) Uani 1 1 d . . . . .
C44 C 0.2877(4) 0.49894(17) 0.6801(3) 0.0300(9) Uani 1 1 d . . . . .
H44 H 0.2397 0.4675 0.6810 0.036 Uiso 1 1 calc R . . . .
C45 C 0.3648(3) 0.48928(17) 0.6455(2) 0.0255(8) Uani 1 1 d . . . . .
H45 H 0.3679 0.4513 0.6227 0.031 Uiso 1 1 calc R . . . .
C46 C 0.1145(3) 0.5412(2) 0.7321(3) 0.0351(10) Uani 1 1 d . . . . .
Cl1 Cl -0.01754(8) 0.85383(3) 0.49997(6) 0.0243(2) Uani 1 1 d . . . . .
O5 O -0.0612(3) 0.79445(12) 0.50642(17) 0.0347(7) Uani 1 1 d . . . . .
O6 O 0.0921(2) 0.84844(13) 0.5028(2) 0.0405(8) Uani 1 1 d . . . . .
O7 O -0.0235(3) 0.89315(12) 0.56168(18) 0.0362(7) Uani 1 1 d . . . . .
O8 O -0.0785(3) 0.88225(13) 0.42851(18) 0.0437(8) Uani 1 1 d . . . . .
Cl2 Cl 0.98021(7) 0.44412(3) 0.49468(5) 0.0235(2) Uani 1 1 d . . . . .
O9 O 0.9797(3) 0.41667(12) 0.42370(19) 0.0408(7) Uani 1 1 d . . . . .
O10 O 1.0523(2) 0.40906(12) 0.55661(18) 0.0369(7) Uani 1 1 d . . . . .
O11 O 1.0155(2) 0.50712(11) 0.49931(18) 0.0309(6) Uani 1 1 d . . . . .
O12 O 0.8727(2) 0.44129(12) 0.49779(19) 0.0340(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.991(3) . ?
Zn1 N2 2.413(3) . ?
Zn1 N4 2.247(3) . ?
Zn1 N6 1.988(3) . ?
Zn1 N7 2.365(3) . ?
Zn1 N9 2.280(3) . ?
F1 C14 1.333(5) . ?
O1 C11 1.417(4) . ?
O1 C14 1.339(5) . ?
N1 C1 1.343(4) . ?
N1 C5 1.350(4) . ?
C1 C2 1.395(5) . ?
C1 C6 1.477(5) . ?
F2 C14 1.331(5) . ?
O2 C20 1.419(4) . ?
O2 C23 1.340(5) . ?
N2 N3 1.365(4) . ?
N2 C6 1.295(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(5) . ?
F3 C14 1.321(5) . ?
O3 C34 1.417(4) . ?
O3 C37 1.324(5) . ?
N3 H3 0.8600 . ?
N3 C8 1.398(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.377(5) . ?
F4 C23 1.320(5) . ?
O4 C43 1.411(4) . ?
O4 C46 1.335(5) . ?
N4 N5 1.367(4) . ?
N4 C15 1.299(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
F5 C23 1.337(5) . ?
N5 H5 0.8600 . ?
N5 C17 1.391(4) . ?
C5 C15 1.468(5) . ?
F6 C23 1.326(5) . ?
N6 C24 1.346(4) . ?
N6 C28 1.346(4) . ?
C6 C7 1.501(5) . ?
F7 C37 1.316(5) . ?
N7 N8 1.358(4) . ?
N7 C29 1.295(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
F8 C37 1.313(5) . ?
N8 H8 0.8600 . ?
N8 C31 1.405(5) . ?
C8 C9 1.391(5) . ?
C8 C13 1.390(5) . ?
F9 C37 1.311(5) . ?
N9 N10 1.359(4) . ?
N9 C38 1.303(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(6) . ?
F10 C46 1.311(5) . ?
N10 H10 0.8600 . ?
N10 C40 1.387(4) . ?
C10 H10A 0.9300 . ?
C10 C11 1.370(5) . ?
F11 C46 1.343(5) . ?
C11 C12 1.383(5) . ?
F12 C46 1.335(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.493(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.388(5) . ?
C17 C22 1.406(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(5) . ?
C20 C21 1.382(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9300 . ?
C24 C25 1.392(5) . ?
C24 C29 1.476(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(4) . ?
C28 C38 1.471(5) . ?
C29 C30 1.500(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.396(5) . ?
C31 C36 1.399(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(5) . ?
C34 C35 1.375(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9300 . ?
C38 C39 1.494(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.393(5) . ?
C40 C45 1.401(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(5) . ?
C43 C44 1.377(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.386(6) . ?
C45 H45 0.9300 . ?
Cl1 O5 1.424(3) . ?
Cl1 O6 1.430(3) . ?
Cl1 O7 1.452(3) . ?
Cl1 O8 1.445(3) . ?
Cl2 O9 1.448(3) . ?
Cl2 O10 1.442(3) . ?
Cl2 O11 1.428(2) . ?
Cl2 O12 1.435(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
N1 Zn1 N2 73.69(11) . . ?
N1 Zn1 N4 76.89(11) . . ?
N1 Zn1 N7 103.23(11) . . ?
N1 Zn1 N9 105.46(11) . . ?
N4 Zn1 N2 150.49(10) . . ?
N4 Zn1 N7 78.37(9) . . ?
N4 Zn1 N9 113.09(10) . . ?
N6 Zn1 N1 174.44(13) . . ?
N6 Zn1 N2 102.06(11) . . ?
N6 Zn1 N4 107.15(11) . . ?
N6 Zn1 N7 74.27(11) . . ?
N6 Zn1 N9 76.70(11) . . ?
N7 Zn1 N2 106.18(10) . . ?
N9 Zn1 N2 77.41(9) . . ?
N9 Zn1 N7 150.86(10) . . ?
C14 O1 C11 119.8(3) . . ?
C1 N1 Zn1 121.3(2) . . ?
C1 N1 C5 121.1(3) . . ?
C5 N1 Zn1 117.6(2) . . ?
N1 C1 C2 120.2(3) . . ?
N1 C1 C6 116.6(3) . . ?
C2 C1 C6 123.2(3) . . ?
C23 O2 C20 117.0(3) . . ?
N3 N2 Zn1 126.4(2) . . ?
C6 N2 Zn1 107.4(2) . . ?
C6 N2 N3 117.6(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C37 O3 C34 117.4(3) . . ?
N2 N3 H3 119.6 . . ?
N2 N3 C8 120.7(3) . . ?
C8 N3 H3 119.6 . . ?
C2 C3 H3A 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3A 119.8 . . ?
C46 O4 C43 119.8(3) . . ?
N5 N4 Zn1 126.0(2) . . ?
C15 N4 Zn1 110.3(2) . . ?
C15 N4 N5 117.0(3) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
N4 N5 H5 119.2 . . ?
N4 N5 C17 121.6(3) . . ?
C17 N5 H5 119.2 . . ?
N1 C5 C4 120.5(3) . . ?
N1 C5 C15 116.3(3) . . ?
C4 C5 C15 123.2(3) . . ?
C24 N6 Zn1 120.5(2) . . ?
C24 N6 C28 121.3(3) . . ?
C28 N6 Zn1 118.0(2) . . ?
C1 C6 C7 120.6(3) . . ?
N2 C6 C1 115.4(3) . . ?
N2 C6 C7 124.0(3) . . ?
N8 N7 Zn1 124.3(2) . . ?
C29 N7 Zn1 108.2(2) . . ?
C29 N7 N8 118.3(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 N8 H8 120.3 . . ?
N7 N8 C31 119.5(3) . . ?
C31 N8 H8 120.3 . . ?
C9 C8 N3 118.1(3) . . ?
C13 C8 N3 122.7(3) . . ?
C13 C8 C9 119.2(3) . . ?
N10 N9 Zn1 127.2(2) . . ?
C38 N9 Zn1 108.8(2) . . ?
C38 N9 N10 117.3(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
N9 N10 H10 118.3 . . ?
N9 N10 C40 123.3(3) . . ?
C40 N10 H10 118.3 . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10A 120.4 . . ?
C10 C11 O1 124.4(3) . . ?
C10 C11 C12 121.2(3) . . ?
C12 C11 O1 114.4(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
F1 C14 O1 112.8(4) . . ?
F2 C14 F1 107.2(3) . . ?
F2 C14 O1 107.2(3) . . ?
F3 C14 F1 108.2(4) . . ?
F3 C14 O1 112.5(4) . . ?
F3 C14 F2 108.8(4) . . ?
N4 C15 C5 115.6(3) . . ?
N4 C15 C16 124.0(3) . . ?
C5 C15 C16 120.4(3) . . ?
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 . . ?
N5 C17 C22 117.1(3) . . ?
C18 C17 N5 122.9(3) . . ?
C18 C17 C22 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 O2 117.9(3) . . ?
C21 C20 O2 120.3(3) . . ?
C21 C20 C19 121.6(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
F4 C23 O2 113.2(3) . . ?
F4 C23 F5 107.1(4) . . ?
F4 C23 F6 109.0(3) . . ?
F5 C23 O2 112.5(3) . . ?
F6 C23 O2 107.4(4) . . ?
F6 C23 F5 107.3(3) . . ?
N6 C24 C25 120.5(3) . . ?
N6 C24 C29 116.2(3) . . ?
C25 C24 C29 123.2(3) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(3) . . ?
C28 C27 H27 120.5 . . ?
N6 C28 C27 120.2(3) . . ?
N6 C28 C38 116.3(3) . . ?
C27 C28 C38 123.4(3) . . ?
N7 C29 C24 114.5(3) . . ?
N7 C29 C30 124.8(3) . . ?
C24 C29 C30 120.7(3) . . ?
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 . . ?
C32 C31 N8 121.6(3) . . ?
C32 C31 C36 119.7(3) . . ?
C36 C31 N8 118.7(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 O3 118.8(3) . . ?
C35 C34 O3 119.7(3) . . ?
C35 C34 C33 121.4(3) . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
F7 C37 O3 112.0(4) . . ?
F8 C37 O3 109.6(4) . . ?
F8 C37 F7 106.8(4) . . ?
F9 C37 O3 112.8(4) . . ?
F9 C37 F7 108.0(4) . . ?
F9 C37 F8 107.5(3) . . ?
N9 C38 C28 116.3(3) . . ?
N9 C38 C39 124.3(3) . . ?
C28 C38 C39 119.3(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N10 C40 C41 124.0(3) . . ?
N10 C40 C45 117.1(3) . . ?
C41 C40 C45 118.8(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 O4 115.4(3) . . ?
C44 C43 O4 123.7(3) . . ?
C44 C43 C42 120.9(3) . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.7(3) . . ?
C44 C45 H45 119.6 . . ?
O4 C46 F11 112.2(4) . . ?
O4 C46 F12 106.8(4) . . ?
F10 C46 O4 114.0(4) . . ?
F10 C46 F11 107.9(4) . . ?
F10 C46 F12 109.1(4) . . ?
F12 C46 F11 106.6(4) . . ?
O5 Cl1 O6 110.72(18) . . ?
O5 Cl1 O7 109.17(17) . . ?
O5 Cl1 O8 110.05(19) . . ?
O6 Cl1 O7 109.63(19) . . ?
O6 Cl1 O8 108.3(2) . . ?
O8 Cl1 O7 108.96(18) . . ?
O10 Cl2 O9 108.74(18) . . ?
O11 Cl2 O9 110.27(18) . . ?
O11 Cl2 O10 109.58(18) . . ?
O11 Cl2 O12 110.07(16) . . ?
O12 Cl2 O9 108.2(2) . . ?
O12 Cl2 O10 109.92(18) . . ?

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
Zn1 N1 C1 C2 -178.3(3) . . . . ?
Zn1 N1 C1 C6 -1.2(4) . . . . ?
Zn1 N1 C5 C4 177.4(3) . . . . ?
Zn1 N1 C5 C15 -1.8(4) . . . . ?
Zn1 N2 N3 C8 -52.7(4) . . . . ?
Zn1 N2 C6 C1 25.1(4) . . . . ?
Zn1 N2 C6 C7 -153.2(3) . . . . ?
Zn1 N4 N5 C17 -48.4(4) . . . . ?
Zn1 N4 C15 C5 19.3(4) . . . . ?
Zn1 N4 C15 C16 -158.2(3) . . . . ?
Zn1 N6 C24 C25 -175.5(3) . . . . ?
Zn1 N6 C24 C29 1.4(4) . . . . ?
Zn1 N6 C28 C27 174.2(3) . . . . ?
Zn1 N6 C28 C38 -4.4(4) . . . . ?
Zn1 N7 N8 C31 -57.5(4) . . . . ?
Zn1 N7 C29 C24 27.0(3) . . . . ?
Zn1 N7 C29 C30 -152.3(3) . . . . ?
Zn1 N9 N10 C40 -42.6(4) . . . . ?
Zn1 N9 C38 C28 20.0(3) . . . . ?
Zn1 N9 C38 C39 -157.0(3) . . . . ?
O1 C11 C12 C13 177.0(3) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
N1 C1 C6 N2 -19.1(5) . . . . ?
N1 C1 C6 C7 159.3(3) . . . . ?
N1 C5 C15 N4 -13.2(5) . . . . ?
N1 C5 C15 C16 164.5(3) . . . . ?
C1 N1 C5 C4 -2.1(5) . . . . ?
C1 N1 C5 C15 178.7(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
O2 C20 C21 C22 -174.5(3) . . . . ?
N2 N3 C8 C9 161.8(3) . . . . ?
N2 N3 C8 C13 -18.9(5) . . . . ?
C2 C1 C6 N2 157.9(4) . . . . ?
C2 C1 C6 C7 -23.7(5) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
O3 C34 C35 C36 -175.7(3) . . . . ?
N3 N2 C6 C1 175.2(3) . . . . ?
N3 N2 C6 C7 -3.1(5) . . . . ?
N3 C8 C9 C10 179.3(4) . . . . ?
N3 C8 C13 C12 179.7(3) . . . . ?
C3 C4 C5 N1 1.9(6) . . . . ?
C3 C4 C5 C15 -178.9(4) . . . . ?
O4 C43 C44 C45 -177.2(4) . . . . ?
N4 N5 C17 C18 -19.8(5) . . . . ?
N4 N5 C17 C22 163.5(3) . . . . ?
C4 C5 C15 N4 167.6(3) . . . . ?
C4 C5 C15 C16 -14.7(5) . . . . ?
N5 N4 C15 C5 172.4(3) . . . . ?
N5 N4 C15 C16 -5.2(5) . . . . ?
N5 C17 C18 C19 -176.4(3) . . . . ?
N5 C17 C22 C21 175.5(3) . . . . ?
C5 N1 C1 C2 1.2(5) . . . . ?
C5 N1 C1 C6 178.3(3) . . . . ?
N6 C24 C25 C26 1.6(6) . . . . ?
N6 C24 C29 N7 -21.7(5) . . . . ?
N6 C24 C29 C30 157.7(3) . . . . ?
N6 C28 C38 N9 -12.4(5) . . . . ?
N6 C28 C38 C39 164.7(3) . . . . ?
C6 C1 C2 C3 -177.1(4) . . . . ?
C6 N2 N3 C8 163.6(3) . . . . ?
N7 N8 C31 C32 -16.4(5) . . . . ?
N7 N8 C31 C36 164.5(3) . . . . ?
N8 N7 C29 C24 175.4(3) . . . . ?
N8 N7 C29 C30 -3.9(5) . . . . ?
N8 C31 C32 C33 -178.6(3) . . . . ?
N8 C31 C36 C35 177.9(3) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
N9 N10 C40 C41 -24.7(5) . . . . ?
N9 N10 C40 C45 157.6(3) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . . ?
C9 C10 C11 O1 -177.7(4) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
N10 N9 C38 C28 173.4(3) . . . . ?
N10 N9 C38 C39 -3.5(5) . . . . ?
N10 C40 C41 C42 -178.7(3) . . . . ?
N10 C40 C45 C44 178.0(4) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 O1 C14 F1 71.3(5) . . . . ?
C11 O1 C14 F2 -170.9(3) . . . . ?
C11 O1 C14 F3 -51.4(5) . . . . ?
C11 C12 C13 C8 1.1(6) . . . . ?
C13 C8 C9 C10 -0.1(6) . . . . ?
C14 O1 C11 C10 -33.5(6) . . . . ?
C14 O1 C11 C12 149.5(4) . . . . ?
C15 N4 N5 C17 163.3(3) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C18 C17 C22 C21 -1.4(5) . . . . ?
C18 C19 C20 O2 173.5(3) . . . . ?
C18 C19 C20 C21 -2.3(5) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C20 O2 C23 F4 -50.0(5) . . . . ?
C20 O2 C23 F5 71.6(4) . . . . ?
C20 O2 C23 F6 -170.4(3) . . . . ?
C20 C21 C22 C17 0.6(5) . . . . ?
C22 C17 C18 C19 0.3(5) . . . . ?
C23 O2 C20 C19 107.0(4) . . . . ?
C23 O2 C20 C21 -77.1(4) . . . . ?
C24 N6 C28 C27 -1.7(5) . . . . ?
C24 N6 C28 C38 179.8(3) . . . . ?
C24 C25 C26 C27 -2.0(6) . . . . ?
C25 C24 C29 N7 155.1(3) . . . . ?
C25 C24 C29 C30 -25.5(5) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C26 C27 C28 N6 1.1(5) . . . . ?
C26 C27 C28 C38 179.6(4) . . . . ?
C27 C28 C38 N9 169.1(3) . . . . ?
C27 C28 C38 C39 -13.8(5) . . . . ?
C28 N6 C24 C25 0.3(5) . . . . ?
C28 N6 C24 C29 177.1(3) . . . . ?
C29 N7 N8 C31 159.6(3) . . . . ?
C29 C24 C25 C26 -175.0(4) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C32 C31 C36 C35 -1.2(5) . . . . ?
C32 C33 C34 O3 175.0(3) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C34 O3 C37 F7 66.8(5) . . . . ?
C34 O3 C37 F8 -175.0(3) . . . . ?
C34 O3 C37 F9 -55.3(5) . . . . ?
C34 C35 C36 C31 0.9(5) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
C37 O3 C34 C33 93.2(4) . . . . ?
C37 O3 C34 C35 -90.8(4) . . . . ?
C38 N9 N10 C40 169.4(3) . . . . ?
C40 C41 C42 C43 1.1(5) . . . . ?
C41 C40 C45 C44 0.2(6) . . . . ?
C41 C42 C43 O4 176.6(3) . . . . ?
C41 C42 C43 C44 -0.2(6) . . . . ?
C42 C43 C44 C45 -0.6(6) . . . . ?
C43 O4 C46 F10 -49.6(5) . . . . ?
C43 O4 C46 F11 73.4(5) . . . . ?
C43 O4 C46 F12 -170.2(3) . . . . ?
C43 C44 C45 C40 0.7(7) . . . . ?
C45 C40 C41 C42 -1.1(5) . . . . ?
C46 O4 C43 C42 152.7(4) . . . . ?
C46 O4 C43 C44 -30.6(6) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
17 3 -17 0.0452 17.0000 3.0001 -16.9998 0.0576 0.7381 0.6592
-17 -3 17 0.0452 -17.0000 -3.0001 16.9998 -0.0576 -0.7381 -0.6592
17 6 -2 0.0717 17.0000 6.0000 -2.0000 -0.2708 0.9134 0.1727
1 28 -10 0.0913 1.0000 28.0001 -9.9998 0.8844 0.4425 -0.1478
-1 25 14 0.0874 -1.0000 25.0000 14.0000 0.2333 0.4927 -0.8250
2 5 -25 0.1369 2.0000 5.0001 -24.9998 0.7238 -0.0245 0.6741
-1 -14 23 0.1035 -1.0000 -14.0001 22.9998 -0.9058 -0.0965 -0.4579
-16 14 9 0.0512 -16.0000 14.0000 9.0000 0.5198 -0.4663 -0.6877
-18 0 1 0.0835 -18.0000 -0.0000 1.0000 0.4631 -0.8682 -0.2529
6 -25 -15 0.0594 6.0000 -25.0000 -15.0000 -0.3427 -0.2575 0.9163
18 -2 -2 0.0612 18.0000 -2.0000 -2.0000 -0.4827 0.8259 0.3144
-15 -17 5 0.0542 -15.0000 -17.0001 4.9999 -0.1171 -0.9783 -0.0578
-13 18 -4 0.0831 -13.0000 18.0000 -3.9999 0.8752 -0.3598 -0.3355
-10 25 7 0.0741 -10.0000 25.0000 7.0000 0.6636 -0.0035 -0.7325
11 23 -1 0.0775 11.0000 23.0001 -0.9999 0.2584 0.9188 -0.2056
-13 -20 12 0.0537 -13.0000 -20.0001 11.9998 -0.4263 -0.8741 -0.1889
13 14 -20 0.0791 12.9999 14.0001 -19.9998 0.4999 0.7057 0.5194

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.508(9)
2 0.492(9)

