# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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 
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data_exp_428
_database_code_depnum_ccdc_archive 'CCDC 2153926'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H52 Cu N7 O3, 2(H2 O), N O3, 4[H2O]'
_chemical_formula_sum            'C52 H64 Cu N8 O12'
_chemical_formula_weight         1056.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8962(4)
_cell_length_b                   14.5101(3)
_cell_length_c                   15.7711(4)
_cell_angle_alpha                87.974(2)
_cell_angle_beta                 64.155(3)
_cell_angle_gamma                70.434(2)
_cell_volume                     2673.63(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      1.8550
_cell_measurement_theta_max      26.1880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_min  0.65887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         1.742
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8141
_reflns_number_total             11606
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         11606
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.093
_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)+(0.0806P)²+0.1151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1503
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N2-O3 = N2-O5
 1.25 with sigma of 0.02
 N2-O4
 1.24 with sigma of 0.02
 N2-O3 \\sim N2-O4 \\sim N2-O5
 with sigma of 0.02
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.04
 O3-O5 \\sim O3A-O5A
 with sigma of 0.04
 N2-O5 \\sim N2A-O5A
 with sigma of 0.02
 N2-O3 \\sim N2A-O3A
 with sigma of 0.02
3. Restrained planarity
 N2, O3, O4, O5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N2 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(O3A) = Uanis(O3)
Uanis(N2) = Uanis(N2A)
5. Rigid body (RIGU) restrains
 N2, O3, O4, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N2(0.75) O3(0.75) O5(0.75) O3A(0.25) N2A(0.25) O5A(0.25)
7.a Free rotating group:
 O65(H65A,H65B), O1(H1A,H1B)
7.b Ternary CH refined with riding coordinates:
 C13(H13)
7.c Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,
 H14B), C17(H17A,H17B), C15(H15A,H15B), C18(H18A,H18B), C34(H34A,H34B)
7.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C60(H60), C21(H21), C6(H6), C23(H23), C62(H62), C46(H46),
 C39(H39), C61(H61), C48(H48), C44(H44), C53(H53), C58(H58), C7(H7), C42(H42),
 C40(H40), C20(H20), C24(H24), C47(H47), C54(H54), C43(H43), C56(H56), C57(H57)
7.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.25402(2) 0.06852(2) 0.76195(2) 0.04484(11) Uani 1 1 d . . . . .
O28 O 0.10442(13) 0.25762(12) 0.85595(12) 0.0558(4) Uani 1 1 d . . . . .
O27 O 0.28866(13) 0.18943(11) 0.75821(10) 0.0453(4) Uani 1 1 d . . . . .
O33 O 0.70827(15) 0.71684(14) -0.07616(13) 0.0615(5) Uani 1 1 d . . . . .
N10 N 0.42618(15) 0.71713(14) -0.02547(13) 0.0449(4) Uani 1 1 d . . . . .
N45 N 0.27861(17) 0.03779(14) 0.87707(13) 0.0466(5) Uani 1 1 d . . . . .
N59 N 0.21352(18) 0.09205(15) 0.65383(14) 0.0509(5) Uani 1 1 d . . . . .
N63 N 0.40643(16) -0.03952(14) 0.64706(13) 0.0469(5) Uani 1 1 d . . . . .
N16 N 0.30787(16) 0.59087(14) 0.32323(13) 0.0483(5) Uani 1 1 d . . . . .
N49 N 0.16553(16) -0.02701(14) 0.80943(14) 0.0482(5) Uani 1 1 d . . . . .
N3 N 0.30179(16) 0.63823(14) 0.02786(14) 0.0482(5) Uani 1 1 d . . . . .
C26 C 0.20074(19) 0.26265(16) 0.81045(15) 0.0404(5) Uani 1 1 d . . . . .
C36 C 0.2208(2) -0.01933(16) 0.93040(16) 0.0465(5) Uani 1 1 d . . . . .
C25 C 0.22069(18) 0.36083(16) 0.81388(15) 0.0416(5) Uani 1 1 d . . . . .
C22 C 0.25027(19) 0.39268(16) 0.71496(16) 0.0430(5) Uani 1 1 d . . . . .
C37 C 0.16048(19) -0.05472(16) 0.89372(17) 0.0474(6) Uani 1 1 d . . . . .
C2 C 0.36735(19) 0.67279(16) 0.04732(16) 0.0435(5) Uani 1 1 d . . . . .
C9 C 0.39638(19) 0.70905(16) -0.09703(16) 0.0443(5) Uani 1 1 d . . . . .
C50 C 0.2833(2) 0.02490(18) 0.57487(16) 0.0492(6) Uani 1 1 d . . . . .
C4 C 0.31892(19) 0.65994(16) -0.06255(17) 0.0449(5) Uani 1 1 d . . . . .
C51 C 0.3859(2) -0.04608(18) 0.57204(16) 0.0483(6) Uani 1 1 d . . . . .
C41 C 0.2192(2) -0.04380(18) 1.01773(17) 0.0571(7) Uani 1 1 d . . . . .
C5 C 0.2733(2) 0.63897(19) -0.1193(2) 0.0589(7) Uani 1 1 d . . . . .
H5 H 0.221992 0.605679 -0.097868 0.071 Uiso 1 1 calc R U . . .
C52 C 0.4613(2) -0.1158(2) 0.49094(18) 0.0572(7) Uani 1 1 d . . . . .
C13 C 0.3799(2) 0.66095(18) 0.13695(16) 0.0507(6) Uani 1 1 d . . . . .
H13 H 0.440793 0.684191 0.131159 0.061 Uiso 1 1 calc R U . . .
C31 C 0.5140(2) 0.75517(18) -0.03290(17) 0.0508(6) Uani 1 1 d . . . . .
H31A H 0.497026 0.781213 0.029861 0.061 Uiso 1 1 calc R U . . .
H31B H 0.513703 0.808673 -0.071557 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3187(2) 0.34129(19) 0.84091(17) 0.0528(6) Uani 1 1 d . . . . .
H29A H 0.298689 0.316850 0.901302 0.079 Uiso 1 1 calc R U . . .
H29B H 0.331756 0.401557 0.844905 0.079 Uiso 1 1 calc R U . . .
H29C H 0.386990 0.293243 0.793410 0.079 Uiso 1 1 calc R U . . .
C8 C 0.4292(2) 0.73965(18) -0.18663(17) 0.0537(6) Uani 1 1 d . . . . .
H8 H 0.481013 0.772418 -0.208971 0.064 Uiso 1 1 calc R U . . .
C32 C 0.6300(2) 0.6758(2) -0.0764(2) 0.0580(7) Uani 1 1 d . . . . .
H32A H 0.630553 0.620635 -0.039841 0.070 Uiso 1 1 calc R U . . .
H32B H 0.650292 0.652356 -0.140907 0.070 Uiso 1 1 calc R U . . .
C60 C 0.5036(2) -0.10150(18) 0.64340(18) 0.0546(6) Uani 1 1 d . . . . .
H60 H 0.519270 -0.097033 0.694421 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1748(2) 0.4040(2) 0.67677(19) 0.0618(7) Uani 1 1 d . . . . .
H21 H 0.105671 0.395207 0.713389 0.074 Uiso 1 1 calc R U . . .
C55 C 0.2588(3) 0.0242(2) 0.49765(18) 0.0626(7) Uani 1 1 d . . . . .
C6 C 0.3063(2) 0.6689(2) -0.2077(2) 0.0622(7) Uani 1 1 d . . . . .
H6 H 0.277245 0.654918 -0.246842 0.075 Uiso 1 1 calc R U . . .
C30 C 0.1139(2) 0.43908(19) 0.88771(18) 0.0582(6) Uani 1 1 d . . . . .
H30A H 0.052125 0.450930 0.871500 0.087 Uiso 1 1 calc R U . . .
H30B H 0.128361 0.499075 0.889284 0.087 Uiso 1 1 calc R U . . .
H30C H 0.093743 0.416719 0.949036 0.087 Uiso 1 1 calc R U . . .
C38 C 0.0993(2) -0.11420(18) 0.9450(2) 0.0607(7) Uani 1 1 d . . . . .
C23 C 0.3492(2) 0.4095(2) 0.65914(18) 0.0580(7) Uani 1 1 d . . . . .
H23 H 0.401282 0.404274 0.682809 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4181(2) 0.5365(2) 0.24396(18) 0.0618(7) Uani 1 1 d . . . . .
H11A H 0.438578 0.466652 0.250183 0.074 Uiso 1 1 calc R U . . .
H11B H 0.476390 0.558005 0.245494 0.074 Uiso 1 1 calc R U . . .
C62 C 0.5621(2) -0.1798(2) 0.4902(2) 0.0672(8) Uani 1 1 d . . . . .
H62 H 0.615181 -0.227252 0.438060 0.081 Uiso 1 1 calc R U . . .
C46 C 0.1126(2) -0.06125(19) 0.7729(2) 0.0614(7) Uani 1 1 d . . . . .
H46 H 0.116412 -0.043734 0.714504 0.074 Uiso 1 1 calc R U . . .
C39 C 0.0973(3) -0.1360(2) 1.0342(2) 0.0713(9) Uani 1 1 d . . . . .
H39 H 0.055670 -0.174232 1.069471 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4143(2) 0.55248(19) 0.15023(17) 0.0596(7) Uani 1 1 d . . . . .
H12A H 0.360120 0.526263 0.146998 0.072 Uiso 1 1 calc R U . . .
H12B H 0.489081 0.516536 0.098865 0.072 Uiso 1 1 calc R U . . .
C61 C 0.5827(2) -0.1728(2) 0.5661(2) 0.0649(7) Uani 1 1 d . . . . .
H61 H 0.649656 -0.215626 0.566132 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2997(2) 0.4425(2) 0.52930(19) 0.0617(7) Uani 1 1 d . . . . .
C48 C 0.0440(2) -0.14772(19) 0.9033(2) 0.0700(8) Uani 1 1 d . . . . .
H48 H 0.002129 -0.187348 0.934445 0.084 Uiso 1 1 calc R U . . .
C14 C 0.2707(3) 0.71969(18) 0.22392(17) 0.0638(7) Uani 1 1 d . . . . .
H14A H 0.255021 0.789602 0.219658 0.077 Uiso 1 1 calc R U . . .
H14B H 0.207260 0.704545 0.225200 0.077 Uiso 1 1 calc R U . . .
C44 C 0.3368(2) 0.06996(19) 0.90838(19) 0.0603(7) Uani 1 1 d . . . . .
H44 H 0.377044 0.108662 0.871972 0.072 Uiso 1 1 calc R U . . .
C53 C 0.4336(3) -0.1168(2) 0.41459(19) 0.0708(8) Uani 1 1 d . . . . .
H53 H 0.482990 -0.164024 0.361558 0.085 Uiso 1 1 calc R U . . .
C58 C 0.1220(3) 0.1628(2) 0.6549(2) 0.0654(7) Uani 1 1 d . . . . .
H58 H 0.075056 0.210289 0.707918 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3821(2) 0.7195(2) -0.24046(19) 0.0634(7) Uani 1 1 d . . . . .
H7 H 0.401070 0.740174 -0.300267 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3059(2) 0.5704(2) 0.41503(17) 0.0588(7) Uani 1 1 d . . . . .
H17A H 0.231664 0.609663 0.465159 0.071 Uiso 1 1 calc R U . . .
H17B H 0.363009 0.590284 0.420994 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2802(3) 0.69646(19) 0.31533(19) 0.0665(8) Uani 1 1 d . . . . .
H15A H 0.339185 0.716967 0.316665 0.080 Uiso 1 1 calc R U . . .
H15B H 0.208261 0.733305 0.369267 0.080 Uiso 1 1 calc R U . . .
O65 O 0.1122(3) 0.5509(3) 0.3319(2) 0.1219(10) Uani 1 1 d G . . . .
H65A H 0.179295 0.513308 0.292996 0.183 Uiso 1 1 d G U . . .
H65B H 0.123004 0.594335 0.358145 0.183 Uiso 1 1 d G U . . .
C42 C 0.2811(3) -0.0080(2) 1.0483(2) 0.0707(8) Uani 1 1 d . . . . .
H42 H 0.282247 -0.022099 1.105932 0.085 Uiso 1 1 calc R U . . .
C40 C 0.1535(3) -0.1031(2) 1.0685(2) 0.0681(8) Uani 1 1 d . . . . .
H40 H 0.150170 -0.119013 1.127156 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3291(3) 0.4625(2) 0.4281(2) 0.0751(8) Uani 1 1 d . . . . .
H18A H 0.285329 0.438525 0.406363 0.090 Uiso 1 1 calc R U . . .
H18B H 0.409511 0.425401 0.388410 0.090 Uiso 1 1 calc R U . . .
C20 C 0.1991(3) 0.4279(2) 0.5857(2) 0.0702(8) Uani 1 1 d . . . . .
H20 H 0.146550 0.434212 0.562371 0.084 Uiso 1 1 calc R U . . .
C24 C 0.3734(2) 0.4341(2) 0.56847(19) 0.0670(8) Uani 1 1 d . . . . .
H24 H 0.441181 0.445292 0.532808 0.080 Uiso 1 1 calc R U . . .
C47 C 0.0516(2) -0.1222(2) 0.8177(2) 0.0720(8) Uani 1 1 d . . . . .
H47 H 0.016459 -0.145243 0.789214 0.086 Uiso 1 1 calc R U . . .
C54 C 0.3381(3) -0.0513(3) 0.41748(19) 0.0767(9) Uani 1 1 d . . . . .
H54 H 0.321935 -0.054173 0.366482 0.092 Uiso 1 1 calc R U . . .
C43 C 0.3406(3) 0.0484(2) 0.9935(2) 0.0721(8) Uani 1 1 d . . . . .
H43 H 0.383051 0.071951 1.013212 0.086 Uiso 1 1 calc R U . . .
C34 C 0.8232(2) 0.6527(2) -0.1269(2) 0.0761(8) Uani 1 1 d . . . . .
H34A H 0.840381 0.635655 -0.192165 0.091 Uiso 1 1 calc R U . . .
H34B H 0.835610 0.592437 -0.098082 0.091 Uiso 1 1 calc R U . . .
C56 C 0.1621(3) 0.0991(3) 0.5020(2) 0.0799(9) Uani 1 1 d . . . . .
H56 H 0.144035 0.101831 0.451521 0.096 Uiso 1 1 calc R U . . .
C57 C 0.0942(3) 0.1682(3) 0.5798(2) 0.0802(9) Uani 1 1 d . . . . .
H57 H 0.029763 0.218519 0.582781 0.096 Uiso 1 1 calc R U . . .
C35 C 0.8986(3) 0.7040(3) -0.1244(3) 0.0949(11) Uani 1 1 d . . . . .
H35A H 0.977112 0.664260 -0.163792 0.142 Uiso 1 1 calc R U . . .
H35B H 0.886645 0.714503 -0.060289 0.142 Uiso 1 1 calc R U . . .
H35C H 0.880740 0.766490 -0.147649 0.142 Uiso 1 1 calc R U . . .
N2 N 0.3078(4) 0.1239(5) 0.2414(3) 0.1192(18) Uani 0.75 1 d D U P A 1
O3 O 0.2135(4) 0.1127(3) 0.2635(3) 0.1121(13) Uani 0.75 1 d D U P A 1
O4 O 0.3968(3) 0.0667(4) 0.1917(2) 0.1647(16) Uani 1 1 d D U . . .
O5 O 0.3063(4) 0.2027(5) 0.2764(4) 0.163(2) Uani 0.75 1 d D U P A 1
O1 O 0.09330(17) 0.6209(2) 0.16536(16) 0.0882(7) Uani 1 1 d G . . . .
H1A H 0.156417 0.616361 0.118222 0.132 Uiso 1 1 d G U . . .
H1B H 0.039140 0.645327 0.150088 0.132 Uiso 1 1 d G U . . .
O3A O 0.2554(11) 0.0524(10) 0.2542(10) 0.1121(13) Uani 0.25 1 d D . P A 2
N2A N 0.3571(11) -0.0110(12) 0.2104(8) 0.1192(18) Uani 0.25 1 d D . P A 2
O5A O 0.3992(9) -0.1046(10) 0.1936(6) 0.112(4) Uani 0.25 1 d D . 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
Cu1 O27 1.9614(15) . ?
Cu1 N45 1.9983(19) . ?
Cu1 N59 2.002(2) . ?
Cu1 N63 2.204(2) . ?
Cu1 N49 2.0639(19) . ?
O28 C26 1.239(2) . ?
O27 C26 1.271(3) . ?
O33 C32 1.405(3) . ?
O33 C34 1.414(3) . ?
N10 C2 1.372(3) . ?
N10 C9 1.381(3) . ?
N10 C31 1.460(3) . ?
N45 C36 1.359(3) . ?
N45 C44 1.317(3) . ?
N59 C50 1.357(3) . ?
N59 C58 1.333(3) . ?
N63 C51 1.345(3) . ?
N63 C60 1.326(3) . ?
N16 C11 1.457(3) . ?
N16 C17 1.458(3) . ?
N16 C15 1.464(3) . ?
N49 C37 1.354(3) . ?
N49 C46 1.324(3) . ?
N3 C2 1.318(3) . ?
N3 C4 1.383(3) . ?
C26 C25 1.547(3) . ?
C36 C37 1.426(3) . ?
C36 C41 1.403(3) . ?
C25 C22 1.528(3) . ?
C25 C29 1.535(3) . ?
C25 C30 1.518(3) . ?
C22 C21 1.385(3) . ?
C22 C23 1.371(3) . ?
C37 C38 1.401(3) . ?
C2 C13 1.495(3) . ?
C9 C4 1.392(3) . ?
C9 C8 1.390(3) . ?
C50 C51 1.436(3) . ?
C50 C55 1.401(3) . ?
C4 C5 1.393(3) . ?
C51 C52 1.404(3) . ?
C41 C42 1.386(4) . ?
C41 C40 1.433(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(4) . ?
C52 C62 1.393(4) . ?
C52 C53 1.417(4) . ?
C13 H13 0.9800 . ?
C13 C12 1.520(3) . ?
C13 C14 1.520(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.497(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.365(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C60 H60 0.9300 . ?
C60 C61 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.384(3) . ?
C55 C54 1.444(4) . ?
C55 C56 1.392(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C38 C39 1.421(4) . ?
C38 C48 1.405(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.509(3) . ?
C62 H62 0.9300 . ?
C62 C61 1.361(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.391(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.329(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C61 H61 0.9300 . ?
C19 C18 1.508(3) . ?
C19 C20 1.376(4) . ?
C19 C24 1.381(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.355(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.332(4) . ?
C58 H58 0.9300 . ?
C58 C57 1.389(4) . ?
C7 H7 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.516(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O65 H65A 0.8526 . ?
O65 H65B 0.8526 . ?
C42 H42 0.9300 . ?
C42 C43 1.371(4) . ?
C40 H40 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 H20 0.9300 . ?
C24 H24 0.9300 . ?
C47 H47 0.9300 . ?
C54 H54 0.9300 . ?
C43 H43 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.489(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.358(5) . ?
C57 H57 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
N2 O3 1.268(6) . ?
N2 O4 1.160(5) . ?
N2 O5 1.277(7) . ?
O4 N2A 1.383(17) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8505 . ?
O3A N2A 1.282(11) . ?
N2A O5A 1.271(12) . ?

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
O27 Cu1 N45 91.61(7) . . ?
O27 Cu1 N59 94.33(7) . . ?
O27 Cu1 N63 105.78(6) . . ?
O27 Cu1 N49 158.87(7) . . ?
N45 Cu1 N59 172.68(8) . . ?
N45 Cu1 N63 103.50(7) . . ?
N45 Cu1 N49 81.36(8) . . ?
N59 Cu1 N63 78.99(8) . . ?
N59 Cu1 N49 91.59(8) . . ?
N49 Cu1 N63 95.25(7) . . ?
C26 O27 Cu1 112.00(13) . . ?
C32 O33 C34 112.7(2) . . ?
C2 N10 C9 106.69(18) . . ?
C2 N10 C31 127.68(19) . . ?
C9 N10 C31 125.25(18) . . ?
C36 N45 Cu1 113.20(16) . . ?
C44 N45 Cu1 128.38(17) . . ?
C44 N45 C36 118.3(2) . . ?
C50 N59 Cu1 115.48(16) . . ?
C58 N59 Cu1 126.25(18) . . ?
C58 N59 C50 118.1(2) . . ?
C51 N63 Cu1 109.22(15) . . ?
C60 N63 Cu1 132.35(17) . . ?
C60 N63 C51 118.1(2) . . ?
C11 N16 C17 112.35(19) . . ?
C11 N16 C15 109.0(2) . . ?
C17 N16 C15 110.90(19) . . ?
C37 N49 Cu1 111.53(15) . . ?
C46 N49 Cu1 130.94(18) . . ?
C46 N49 C37 117.5(2) . . ?
C2 N3 C4 105.38(18) . . ?
O28 C26 O27 123.3(2) . . ?
O28 C26 C25 121.1(2) . . ?
O27 C26 C25 115.60(18) . . ?
N45 C36 C37 117.0(2) . . ?
N45 C36 C41 122.7(2) . . ?
C41 C36 C37 120.3(2) . . ?
C22 C25 C26 106.49(17) . . ?
C22 C25 C29 112.35(18) . . ?
C29 C25 C26 107.77(17) . . ?
C30 C25 C26 110.79(18) . . ?
C30 C25 C22 110.20(19) . . ?
C30 C25 C29 109.2(2) . . ?
C21 C22 C25 119.2(2) . . ?
C23 C22 C25 124.2(2) . . ?
C23 C22 C21 116.6(2) . . ?
N49 C37 C36 116.5(2) . . ?
N49 C37 C38 123.5(2) . . ?
C38 C37 C36 120.0(2) . . ?
N10 C2 C13 123.9(2) . . ?
N3 C2 N10 112.40(19) . . ?
N3 C2 C13 123.63(19) . . ?
N10 C9 C4 105.52(18) . . ?
N10 C9 C8 132.3(2) . . ?
C8 C9 C4 122.1(2) . . ?
N59 C50 C51 117.4(2) . . ?
N59 C50 C55 122.4(2) . . ?
C55 C50 C51 120.3(2) . . ?
N3 C4 C9 110.01(19) . . ?
N3 C4 C5 130.3(2) . . ?
C9 C4 C5 119.7(2) . . ?
N63 C51 C50 117.4(2) . . ?
N63 C51 C52 123.4(2) . . ?
C52 C51 C50 119.1(2) . . ?
C36 C41 C40 117.7(3) . . ?
C42 C41 C36 117.1(2) . . ?
C42 C41 C40 125.1(3) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 H5 121.0 . . ?
C51 C52 C53 119.7(3) . . ?
C62 C52 C51 116.7(3) . . ?
C62 C52 C53 123.6(3) . . ?
C2 C13 H13 108.4 . . ?
C2 C13 C12 109.6(2) . . ?
C2 C13 C14 112.5(2) . . ?
C12 C13 H13 108.4 . . ?
C12 C13 C14 109.37(19) . . ?
C14 C13 H13 108.4 . . ?
N10 C31 H31A 109.4 . . ?
N10 C31 H31B 109.4 . . ?
N10 C31 C32 111.0(2) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C8 H8 121.4 . . ?
C7 C8 C9 117.1(2) . . ?
C7 C8 H8 121.4 . . ?
O33 C32 C31 107.4(2) . . ?
O33 C32 H32A 110.2 . . ?
O33 C32 H32B 110.2 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
N63 C60 H60 118.9 . . ?
N63 C60 C61 122.3(3) . . ?
C61 C60 H60 118.9 . . ?
C22 C21 H21 119.0 . . ?
C20 C21 C22 122.0(2) . . ?
C20 C21 H21 119.0 . . ?
C50 C55 C54 117.9(3) . . ?
C56 C55 C50 117.4(3) . . ?
C56 C55 C54 124.6(3) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.7(3) . . ?
C7 C6 H6 119.2 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C38 C39 118.5(3) . . ?
C37 C38 C48 116.6(3) . . ?
C48 C38 C39 125.0(3) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
N16 C11 H11A 109.4 . . ?
N16 C11 H11B 109.4 . . ?
N16 C11 C12 111.0(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C52 C62 H62 120.1 . . ?
C61 C62 C52 119.8(3) . . ?
C61 C62 H62 120.1 . . ?
N49 C46 H46 118.5 . . ?
N49 C46 C47 123.1(3) . . ?
C47 C46 H46 118.5 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 C13 112.1(2) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(3) . . ?
C62 C61 H61 120.1 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 C24 116.9(2) . . ?
C24 C19 C18 122.2(3) . . ?
C38 C48 H48 120.0 . . ?
C47 C48 C38 119.9(3) . . ?
C47 C48 H48 120.0 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.7(2) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
N45 C44 H44 118.7 . . ?
N45 C44 C43 122.6(3) . . ?
C43 C44 H44 118.7 . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.1(3) . . ?
C54 C53 H53 119.4 . . ?
N59 C58 H58 118.7 . . ?
N59 C58 C57 122.6(3) . . ?
C57 C58 H58 118.7 . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
N16 C17 H17A 109.0 . . ?
N16 C17 H17B 109.0 . . ?
N16 C17 C18 112.8(2) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
N16 C15 C14 111.2(2) . . ?
N16 C15 H15A 109.4 . . ?
N16 C15 H15B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
H65A O65 H65B 104.5 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C41 C40 H40 119.1 . . ?
C39 C40 C41 121.9(3) . . ?
C39 C40 H40 119.1 . . ?
C19 C18 C17 114.1(2) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C23 C24 H24 119.0 . . ?
C19 C24 C23 121.9(2) . . ?
C19 C24 H24 119.0 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C55 C54 H54 119.1 . . ?
C53 C54 C55 121.8(3) . . ?
C53 C54 H54 119.1 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.4(3) . . ?
C42 C43 H43 120.3 . . ?
O33 C34 H34A 110.0 . . ?
O33 C34 H34B 110.0 . . ?
O33 C34 C35 108.3(3) . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(3) . . ?
C57 C56 H56 119.9 . . ?
C58 C57 H57 120.4 . . ?
C56 C57 C58 119.2(3) . . ?
C56 C57 H57 120.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 N2 O5 118.6(6) . . ?
O4 N2 O3 124.5(7) . . ?
O4 N2 O5 116.9(6) . . ?
H1A O1 H1B 109.4 . . ?
O3A N2A O4 88.2(13) . . ?
O5A N2A O4 137.4(12) . . ?
O5A N2A O3A 134.3(17) . . ?

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 O27 C26 O28 -1.8(3) . . . . ?
Cu1 O27 C26 C25 178.51(13) . . . . ?
Cu1 N45 C36 C37 4.9(3) . . . . ?
Cu1 N45 C36 C41 -175.28(18) . . . . ?
Cu1 N45 C44 C43 175.3(2) . . . . ?
Cu1 N59 C50 C51 -8.7(3) . . . . ?
Cu1 N59 C50 C55 172.19(18) . . . . ?
Cu1 N59 C58 C57 -173.5(2) . . . . ?
Cu1 N63 C51 C50 9.3(2) . . . . ?
Cu1 N63 C51 C52 -173.14(18) . . . . ?
Cu1 N63 C60 C61 171.34(18) . . . . ?
Cu1 N49 C37 C36 -3.6(2) . . . . ?
Cu1 N49 C37 C38 175.79(18) . . . . ?
Cu1 N49 C46 C47 -176.7(2) . . . . ?
O28 C26 C25 C22 -112.2(2) . . . . ?
O28 C26 C25 C29 127.0(2) . . . . ?
O28 C26 C25 C30 7.6(3) . . . . ?
O27 C26 C25 C22 67.4(2) . . . . ?
O27 C26 C25 C29 -53.3(2) . . . . ?
O27 C26 C25 C30 -172.72(19) . . . . ?
N10 C2 C13 C12 -123.3(2) . . . . ?
N10 C2 C13 C14 114.8(3) . . . . ?
N10 C9 C4 N3 -0.1(2) . . . . ?
N10 C9 C4 C5 -179.2(2) . . . . ?
N10 C9 C8 C7 -179.9(2) . . . . ?
N10 C31 C32 O33 -176.82(19) . . . . ?
N45 C36 C37 N49 -0.7(3) . . . . ?
N45 C36 C37 C38 179.8(2) . . . . ?
N45 C36 C41 C42 -0.7(4) . . . . ?
N45 C36 C41 C40 178.9(2) . . . . ?
N45 C44 C43 C42 -0.5(4) . . . . ?
N59 C50 C51 N63 -1.3(3) . . . . ?
N59 C50 C51 C52 -179.0(2) . . . . ?
N59 C50 C55 C54 -179.3(2) . . . . ?
N59 C50 C55 C56 3.5(4) . . . . ?
N59 C58 C57 C56 0.1(5) . . . . ?
N63 C51 C52 C62 -0.5(3) . . . . ?
N63 C51 C52 C53 -179.3(2) . . . . ?
N63 C60 C61 C62 0.8(4) . . . . ?
N16 C11 C12 C13 57.7(3) . . . . ?
N16 C17 C18 C19 -165.8(2) . . . . ?
N49 C37 C38 C39 -178.1(2) . . . . ?
N49 C37 C38 C48 1.8(4) . . . . ?
N49 C46 C47 C48 0.7(4) . . . . ?
N3 C2 C13 C12 53.9(3) . . . . ?
N3 C2 C13 C14 -68.0(3) . . . . ?
N3 C4 C5 C6 -179.4(2) . . . . ?
C26 C25 C22 C21 56.2(3) . . . . ?
C26 C25 C22 C23 -122.5(2) . . . . ?
C36 N45 C44 C43 -0.5(4) . . . . ?
C36 C37 C38 C39 1.3(3) . . . . ?
C36 C37 C38 C48 -178.8(2) . . . . ?
C36 C41 C42 C43 -0.3(4) . . . . ?
C36 C41 C40 C39 1.3(4) . . . . ?
C25 C22 C21 C20 -176.7(2) . . . . ?
C25 C22 C23 C24 177.1(2) . . . . ?
C22 C21 C20 C19 -0.6(5) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C37 N49 C46 C47 1.0(4) . . . . ?
C37 C36 C41 C42 179.1(2) . . . . ?
C37 C36 C41 C40 -1.3(3) . . . . ?
C37 C38 C39 C40 -1.4(4) . . . . ?
C37 C38 C48 C47 0.1(4) . . . . ?
C2 N10 C9 C4 0.5(2) . . . . ?
C2 N10 C9 C8 -179.7(2) . . . . ?
C2 N10 C31 C32 87.2(3) . . . . ?
C2 N3 C4 C9 -0.3(3) . . . . ?
C2 N3 C4 C5 178.6(2) . . . . ?
C2 C13 C12 C11 -174.9(2) . . . . ?
C2 C13 C14 C15 172.6(2) . . . . ?
C9 N10 C2 N3 -0.7(3) . . . . ?
C9 N10 C2 C13 176.8(2) . . . . ?
C9 N10 C31 C32 -84.7(3) . . . . ?
C9 C4 C5 C6 -0.6(3) . . . . ?
C9 C8 C7 C6 -1.3(4) . . . . ?
C50 N59 C58 C57 2.0(4) . . . . ?
C50 C51 C52 C62 177.0(2) . . . . ?
C50 C51 C52 C53 -1.7(3) . . . . ?
C50 C55 C54 C53 -2.1(4) . . . . ?
C50 C55 C56 C57 -1.3(4) . . . . ?
C4 N3 C2 N10 0.6(3) . . . . ?
C4 N3 C2 C13 -176.9(2) . . . . ?
C4 C9 C8 C7 0.0(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C51 N63 C60 C61 -1.0(3) . . . . ?
C51 C50 C55 C54 1.7(4) . . . . ?
C51 C50 C55 C56 -175.6(2) . . . . ?
C51 C52 C62 C61 0.3(4) . . . . ?
C51 C52 C53 C54 1.4(4) . . . . ?
C41 C36 C37 N49 179.4(2) . . . . ?
C41 C36 C37 C38 0.0(3) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C52 C62 C61 C60 -0.4(4) . . . . ?
C52 C53 C54 C55 0.5(5) . . . . ?
C13 C14 C15 N16 -57.0(3) . . . . ?
C31 N10 C2 N3 -173.8(2) . . . . ?
C31 N10 C2 C13 3.7(4) . . . . ?
C31 N10 C9 C4 173.8(2) . . . . ?
C31 N10 C9 C8 -6.4(4) . . . . ?
C29 C25 C22 C21 173.9(2) . . . . ?
C29 C25 C22 C23 -4.7(3) . . . . ?
C8 C9 C4 N3 180.0(2) . . . . ?
C8 C9 C4 C5 1.0(3) . . . . ?
C32 O33 C34 C35 178.5(2) . . . . ?
C60 N63 C51 C50 -176.75(19) . . . . ?
C60 N63 C51 C52 0.8(3) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C55 C50 C51 N63 177.9(2) . . . . ?
C55 C50 C51 C52 0.2(3) . . . . ?
C55 C56 C57 C58 -0.4(5) . . . . ?
C30 C25 C22 C21 -64.1(3) . . . . ?
C30 C25 C22 C23 117.3(3) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C38 C48 C47 C46 -1.3(4) . . . . ?
C23 C22 C21 C20 2.0(4) . . . . ?
C11 N16 C17 C18 -60.3(3) . . . . ?
C11 N16 C15 C14 61.3(3) . . . . ?
C62 C52 C53 C54 -177.3(3) . . . . ?
C46 N49 C37 C36 178.2(2) . . . . ?
C46 N49 C37 C38 -2.3(3) . . . . ?
C39 C38 C48 C47 179.9(3) . . . . ?
C12 C13 C14 C15 50.6(3) . . . . ?
C48 C38 C39 C40 178.8(3) . . . . ?
C14 C13 C12 C11 -51.2(3) . . . . ?
C44 N45 C36 C37 -178.7(2) . . . . ?
C44 N45 C36 C41 1.1(3) . . . . ?
C53 C52 C62 C61 179.0(3) . . . . ?
C58 N59 C50 C51 175.3(2) . . . . ?
C58 N59 C50 C55 -3.8(3) . . . . ?
C17 N16 C11 C12 175.2(2) . . . . ?
C17 N16 C15 C14 -174.5(2) . . . . ?
C15 N16 C11 C12 -61.5(3) . . . . ?
C15 N16 C17 C18 177.5(2) . . . . ?
C42 C41 C40 C39 -179.1(3) . . . . ?
C40 C41 C42 C43 -179.8(3) . . . . ?
C18 C19 C20 C21 176.3(3) . . . . ?
C18 C19 C24 C23 -175.8(3) . . . . ?
C20 C19 C18 C17 100.1(3) . . . . ?
C20 C19 C24 C23 1.8(4) . . . . ?
C24 C19 C18 C17 -82.4(4) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?
C54 C55 C56 C57 -178.4(3) . . . . ?
C34 O33 C32 C31 -172.2(2) . . . . ?
C56 C55 C54 C53 175.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.953 0.500 379.9 84.5 '8 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_r1d-2
_database_code_depnum_ccdc_archive 'CCDC 2326732'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H52 N7 O3 Zn, Cl O4, C3 H7 N O'
_chemical_formula_sum            'C55 H59 Cl N8 O8 Zn'
_chemical_formula_weight         1060.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H106 Cl2 N14 O14 Zn2 '
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4495(2)
_cell_length_b                   14.2858(4)
_cell_length_c                   15.3421(2)
_cell_angle_alpha                89.321(2)
_cell_angle_beta                 78.8850(10)
_cell_angle_gamma                81.020(2)
_cell_volume                     2644.14(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29616
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0100
_cell_measurement_theta_min      1.9380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9281
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.949
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  56.00   0.50   11.50    --  -11.09  19.00   0.00   52
  2  ω    -16.00  79.00   0.50   11.50    --   10.55  77.00 -60.00  190
  3  ω    -13.00  54.00   0.50   11.50    --   10.55  77.00 120.00  134
  4  ω    -26.00  47.00   0.50   11.50    --  -11.09  37.00 -90.00  146
  5  ω    -21.00  55.00   0.50   11.50    --  -11.09  37.00-180.00  152
  6  ω    -33.00  -7.00   0.50   11.50    --  -11.09 -57.00-180.00   52
  7  ω    -23.00  46.00   0.50   11.50    --   10.55 -99.00-180.00  138
  8  ω      7.00  57.00   0.50   11.50    --   10.55-118.00-131.00  100
  9  ω     17.00  61.00   0.50   11.50    --   10.55-125.00 -30.00   88
 10  ω     30.00  82.00   0.50   11.50    --   10.55-159.00  75.00  104
 11  ω    -23.00  41.00   0.50   11.50    --   10.55 -99.00   0.00  128
 12  ω     -5.00  21.00   0.50   11.50    --   10.55 -99.00  60.00   52
 13  ω    -14.00  36.00   0.50   11.50    --   10.55 -99.00 120.00  100
 14  ω    -13.00  13.00   0.50   11.50    --  -11.09 -99.00  90.00   52
 15  ω    -21.00  19.00   0.50   11.50    --  -11.09 -99.00 150.00   80
 16  ω    -26.00  16.00   0.50   11.50    --  -11.09 -77.00  30.00   84
 17  ω    -13.00  20.00   0.50   11.50    --  -11.09 -99.00 -30.00   66
 18  ω    -21.00  31.00   0.50   11.50    --   10.55 -99.00 -90.00  104
 19  ω    -20.00  21.00   0.50   11.50    --  -11.09 -99.00   0.00   82
 20  ω    -22.00   8.00   0.50   11.50    --  -11.09 -99.00 -90.00   60
 21  ω    -23.00  24.00   0.50   11.50    --  -11.09 -99.00-120.00   94
 22  ω    -21.00   4.00   0.50   11.50    --  -11.09 -99.00-180.00   50
 23  ω    -55.00   4.00   0.50   11.50    --   10.55 -19.00-180.00  118
 24  ω    -62.00   5.00   0.50   11.50    --   10.55 -19.00-120.00  134
 25  ω    -62.00   2.00   0.50   11.50    --   10.55 -19.00 -60.00  128
 26  ω    -57.00  23.00   0.50   11.50    --   10.55 -57.00  30.00  160
 27  ω    -59.00   5.00   0.50   11.50    --   10.55 -19.00 -90.00  128
 28  ω    -77.00 -39.00   0.50   11.50    --  -11.09 -77.00  30.00   76
 29  ω    -79.00  10.00   0.50   11.50    --  -11.09 -57.00 -30.00  178
 30  ω    -79.00 -35.00   0.50   11.50    --  -11.09 -57.00-180.00   88
 31  ω    -83.00   5.00   0.50   11.50    --  -11.09 -19.00   0.00  176
 32  ω    -81.00 -15.00   0.50   11.50    --  -11.09 -19.00  90.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0112913000
_diffrn_orient_matrix_UB_12      -0.0501564000
_diffrn_orient_matrix_UB_13      0.0014990000
_diffrn_orient_matrix_UB_21      0.0037945000
_diffrn_orient_matrix_UB_22      -0.0028437000
_diffrn_orient_matrix_UB_23      -0.0466469000
_diffrn_orient_matrix_UB_31      0.0575708000
_diffrn_orient_matrix_UB_32      0.0019767000
_diffrn_orient_matrix_UB_33      -0.0065217000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6410
_reflns_number_total             9281
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9281
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.115
_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)+(0.1101P)²+1.8746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2262
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.650(3)
 0.350(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl2-O1 = Cl2-O4 = Cl2-O5 = Cl2-O6
 1.5 with sigma of 0.02
 C2-O3
 1.22 with sigma of 0.02
 N4-C6
 1.46 with sigma of 0.02
 C2-N4
 1.36 with sigma of 0.02
 N4-C5
 1.45 with sigma of 0.02
 C2-C5
 2.46 with sigma of 0.04
 C2-C6
 2.45 with sigma of 0.04
 Cl2-O1 \\sim Cl2-O4 \\sim Cl2-O5 \\sim Cl2-O6
 with sigma of 0.02
 O1-O5 \\sim O4-O6 \\sim O1-O6 \\sim O4-O5 \\sim O1-O4 \\sim O5-O6
 with sigma of 0.04
 N4-C5 \\sim N4-C6
 with sigma of 0.02
4. Restrained planarity
 C2, O3, N4, C5, C6
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Cl2 \\sim O1 \\sim O4 \\sim O5 \\sim O6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C2 \\sim O3 \\sim N4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
6. Rigid body (RIGU) restrains
 Cl2, O1, O4, O5, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, O3, N4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Ternary CH refined with riding coordinates:
 C00N(H00N)
7.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00Q(H00C,H00D), C00U(H00H,H00J), C018(H01A,H01B), C01A(H01C,
 H01D), C01B(H01E,H01F), C01C(H01G,H01H), C01L(H01P,H01Q), C01T(H01Y,H)
7.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C019(H019), C01D(H01I), C01E(H01J), C01G(H01K), C01H(H01L), C01I(H01M),
 C01J(H01N), C01K(H01O), C01M(H01R), C01P(H01V), C01Q(H01W), C01R(H01X), C2(H2)
7.d Idealised Me refined as rotating group:
 C00T(H00E,H00F,H00G), C01N(H01S,H01T,H01U), C01U(H01Z,HA,HB), C5(H5A,H5B,H5C),
  C6(H6A,H6B,H6C)
;
_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
Zn01 Zn 0.50686(5) 0.57192(4) 0.24485(4) 0.0621(2) Uani 1 1 d . . . . .
O003 O 0.5310(3) 0.6982(2) 0.3019(2) 0.0687(9) Uani 1 1 d . . . . .
O004 O 0.4326(3) 0.7164(2) 0.1985(2) 0.0703(9) Uani 1 1 d . . . . .
N005 N 0.6584(4) 0.5666(3) 0.1506(3) 0.0670(11) Uani 1 1 d . . . . .
N006 N 0.4909(4) 0.4692(3) 0.1494(3) 0.0609(10) Uani 1 1 d . . . . .
O007 O 0.1097(3) 1.1799(3) 1.0528(3) 0.0936(13) Uani 1 1 d . . . . .
N008 N -0.1384(3) 1.2099(3) 1.0483(3) 0.0588(10) Uani 1 1 d . . . . .
N009 N 0.0660(4) 1.0533(3) 0.7261(3) 0.0687(11) Uani 1 1 d . . . . .
N00A N 0.3508(4) 0.5617(3) 0.3270(3) 0.0691(11) Uani 1 1 d . . . . .
N00B N -0.2175(4) 1.1123(3) 0.9770(3) 0.0662(11) Uani 1 1 d . . . . .
N00C N 0.5529(4) 0.4712(3) 0.3398(3) 0.0698(12) Uani 1 1 d . . . . .
C00D C 0.4631(4) 0.8578(3) 0.2697(3) 0.0594(12) Uani 1 1 d . . . . .
C00E C 0.4638(6) 0.4473(4) 0.3965(3) 0.0689(15) Uani 1 1 d . . . . .
C00F C 0.3567(5) 0.4970(4) 0.3914(3) 0.0687(14) Uani 1 1 d . . . . .
C00G C 0.3935(4) 0.8785(3) 0.3634(3) 0.0596(12) Uani 1 1 d . . . . .
C00H C 0.5915(5) 0.3810(4) 0.0168(3) 0.0702(15) Uani 1 1 d . . . . .
C00I C 0.6891(6) 0.3672(4) -0.0510(4) 0.0833(19) Uani 1 1 d . . . . .
H00I H 0.6969 0.3203 -0.0944 0.100 Uiso 1 1 calc R U . . .
C00J C -0.2849(4) 1.1386(3) 1.0597(3) 0.0597(12) Uani 1 1 d . . . . .
C00K C -0.2368(4) 1.1986(3) 1.1046(3) 0.0606(12) Uani 1 1 d . . . . .
C00L C 0.4756(4) 0.7509(3) 0.2549(3) 0.0567(12) Uani 1 1 d . . . . .
C00M C -0.0658(5) 1.2737(4) 1.0684(4) 0.0737(15) Uani 1 1 d . . . . .
H00A H -0.1105 1.3258 1.1051 0.088 Uiso 1 1 calc R U . . .
H00B H -0.0317 1.3000 1.0133 0.088 Uiso 1 1 calc R U . . .
C00N C -0.0390(4) 1.1491(4) 0.8949(3) 0.0674(13) Uani 1 1 d . . . . .
H00N H 0.0076 1.1966 0.9022 0.081 Uiso 1 1 calc R U . . .
C00O C -0.1319(4) 1.1569(3) 0.9727(3) 0.0597(12) Uani 1 1 d . . . . .
C00P C 0.5816(4) 0.4494(3) 0.0840(3) 0.0604(12) Uani 1 1 d . . . . .
C00Q C 0.0321(4) 1.0523(4) 0.8882(3) 0.0692(14) Uani 1 1 d . . . . .
H00C H -0.0150 1.0039 0.8909 0.083 Uiso 1 1 calc R U . . .
H00D H 0.0694 1.0442 0.9384 0.083 Uiso 1 1 calc R U . . .
C00R C 0.2617(6) 0.9085(4) 0.5353(4) 0.0813(17) Uani 1 1 d . . . . .
C00S C 0.2840(5) 0.8660(5) 0.3813(4) 0.0817(17) Uani 1 1 d . . . . .
H00S H 0.2527 0.8463 0.3357 0.098 Uiso 1 1 calc R U . . .
C00T C 0.5793(5) 0.8841(4) 0.2612(4) 0.0794(16) Uani 1 1 d . . . . .
H00E H 0.5735 0.9507 0.2730 0.119 Uiso 1 1 calc R U . . .
H00F H 0.6204 0.8691 0.2021 0.119 Uiso 1 1 calc R U . . .
H00G H 0.6169 0.8489 0.3031 0.119 Uiso 1 1 calc R U . . .
C00U C 0.1179(4) 1.0396(4) 0.8026(3) 0.0736(15) Uani 1 1 d . . . . .
H00H H 0.1686 1.0849 0.8018 0.088 Uiso 1 1 calc R U . . .
H00J H 0.1604 0.9764 0.7999 0.088 Uiso 1 1 calc R U . . .
C00V C 0.6702(4) 0.5035(3) 0.0831(3) 0.0635(13) Uani 1 1 d . . . . .
C00W C 0.4364(5) 0.9030(4) 0.4349(4) 0.0736(15) Uani 1 1 d . . . . .
H00W H 0.5109 0.9094 0.4267 0.088 Uiso 1 1 calc R U . . .
C00X C 0.6540(6) 0.4296(4) 0.3455(4) 0.0818(17) Uani 1 1 d . . . . .
H00X H 0.7149 0.4454 0.3061 0.098 Uiso 1 1 calc R U . . .
C00Y C 0.6698(7) 0.3609(4) 0.4120(5) 0.096(2) Uani 1 1 d . . . . .
H00Y H 0.7407 0.3324 0.4170 0.115 Uiso 1 1 calc R U . . .
C00Z C 0.7695(6) 0.4196(5) -0.0538(4) 0.0874(19) Uani 1 1 d . . . . .
H00Z H 0.8309 0.4100 -0.1000 0.105 Uiso 1 1 calc R U . . .
C010 C 0.5038(6) 0.3299(4) 0.0208(4) 0.0847(18) Uani 1 1 d . . . . .
H010 H 0.5078 0.2827 -0.0215 0.102 Uiso 1 1 calc R U . . .
C011 C -0.3870(5) 1.1135(4) 1.0991(4) 0.0750(15) Uani 1 1 d . . . . .
H011 H -0.4199 1.0715 1.0709 0.090 Uiso 1 1 calc R U . . .
C012 C 0.4092(5) 0.4209(4) 0.1498(4) 0.0711(14) Uani 1 1 d . . . . .
H012 H 0.3459 0.4346 0.1939 0.085 Uiso 1 1 calc R U . . .
C013 C -0.2870(5) 1.2375(4) 1.1884(3) 0.0732(15) Uani 1 1 d . . . . .
H013 H -0.2534 1.2774 1.2182 0.088 Uiso 1 1 calc R U . . .
C014 C 0.2190(5) 0.8821(5) 0.4659(4) 0.0882(18) Uani 1 1 d . . . . .
H014 H 0.1447 0.8746 0.4751 0.106 Uiso 1 1 calc R U . . .
C015 C 0.3777(9) 0.3615(5) 0.5223(4) 0.099(2) Uani 1 1 d . . . . .
H015 H 0.3850 0.3162 0.5657 0.119 Uiso 1 1 calc R U . . .
C016 C 0.2618(7) 0.4788(5) 0.4529(4) 0.0845(18) Uani 1 1 d . . . . .
C017 C 0.7627(5) 0.4915(4) 0.0139(4) 0.0754(15) Uani 1 1 d . . . . .
C018 C 0.0242(5) 1.2286(5) 1.1153(4) 0.0834(17) Uani 1 1 d . . . . .
H01A H 0.0515 1.2769 1.1451 0.100 Uiso 1 1 calc R U . . .
H01B H -0.0047 1.1852 1.1595 0.100 Uiso 1 1 calc R U . . .
C019 C 0.3701(6) 0.9183(4) 0.5190(4) 0.0842(18) Uani 1 1 d . . . . .
H019 H 0.4012 0.9359 0.5655 0.101 Uiso 1 1 calc R U . . .
C01A C 0.0097(6) 1.1514(5) 0.7274(4) 0.097(2) Uani 1 1 d . . . . .
H01C H -0.0213 1.1630 0.6742 0.116 Uiso 1 1 calc R U . . .
H01D H 0.0625 1.1944 0.7285 0.116 Uiso 1 1 calc R U . . .
C01B C -0.0823(5) 1.1690(5) 0.8091(4) 0.094(2) Uani 1 1 d . . . . .
H01E H -0.1374 1.1288 0.8055 0.113 Uiso 1 1 calc R U . . .
H01F H -0.1182 1.2344 0.8101 0.113 Uiso 1 1 calc R U . . .
C01C C 0.1465(5) 1.0328(4) 0.6418(3) 0.0771(16) Uani 1 1 d . . . . .
H01G H 0.2080 1.0669 0.6418 0.092 Uiso 1 1 calc R U . . .
H01H H 0.1112 1.0555 0.5928 0.092 Uiso 1 1 calc R U . . .
C01D C -0.3878(5) 1.2139(5) 1.2240(4) 0.0847(18) Uani 1 1 d . . . . .
H01I H -0.4247 1.2394 1.2792 0.102 Uiso 1 1 calc R U . . .
C01E C -0.4370(5) 1.1529(4) 1.1804(4) 0.0869(19) Uani 1 1 d . . . . .
H01J H -0.5059 1.1384 1.2072 0.104 Uiso 1 1 calc R U . . .
C01F C 0.4732(7) 0.3804(4) 0.4636(4) 0.0845(18) Uani 1 1 d . . . . .
C01G C 0.1623(7) 0.5321(7) 0.4469(5) 0.106(2) Uani 1 1 d . . . . .
H01K H 0.0987 0.5231 0.4870 0.127 Uiso 1 1 calc R U . . .
C01H C 0.5790(9) 0.3381(5) 0.4678(5) 0.101(2) Uani 1 1 d . . . . .
H01L H 0.5889 0.2922 0.5103 0.121 Uiso 1 1 calc R U . . .
C01I C 0.4132(6) 0.3488(4) 0.0863(4) 0.0856(18) Uani 1 1 d . . . . .
H01M H 0.3545 0.3150 0.0895 0.103 Uiso 1 1 calc R U . . .
C01J C 0.2781(9) 0.4062(6) 0.5176(4) 0.108(3) Uani 1 1 d . . . . .
H01N H 0.2169 0.3907 0.5568 0.130 Uiso 1 1 calc R U . . .
C01K C 0.2511(5) 0.6114(5) 0.3247(4) 0.0862(17) Uani 1 1 d . . . . .
H01O H 0.2459 0.6575 0.2817 0.103 Uiso 1 1 calc R U . . .
C01L C 0.1904(7) 0.9285(5) 0.6276(4) 0.103(2) Uani 1 1 d . . . . .
H01P H 0.1288 0.8932 0.6347 0.123 Uiso 1 1 calc R U . . .
H01Q H 0.2342 0.9072 0.6720 0.123 Uiso 1 1 calc R U . . .
C01M C 0.8393(6) 0.5503(6) 0.0137(5) 0.096(2) Uani 1 1 d . . . . .
H01R H 0.9000 0.5466 -0.0328 0.116 Uiso 1 1 calc R U . . .
C01N C 0.4070(5) 0.9125(4) 0.1994(4) 0.0838(17) Uani 1 1 d . . . . .
H01S H 0.3357 0.8942 0.2011 0.126 Uiso 1 1 calc R U . . .
H01T H 0.4522 0.8981 0.1416 0.126 Uiso 1 1 calc R U . . .
H01U H 0.3981 0.9793 0.2115 0.126 Uiso 1 1 calc R U . . .
C01P C 0.1556(6) 0.5980(6) 0.3828(5) 0.104(2) Uani 1 1 d . . . . .
H01V H 0.0877 0.6335 0.3781 0.125 Uiso 1 1 calc R U . . .
C01Q C 0.7362(5) 0.6197(4) 0.1500(4) 0.0854(17) Uani 1 1 d . . . . .
H01W H 0.7296 0.6619 0.1971 0.103 Uiso 1 1 calc R U . . .
C01R C 0.8272(6) 0.6147(6) 0.0816(5) 0.104(2) Uani 1 1 d . . . . .
H01X H 0.8795 0.6546 0.0816 0.125 Uiso 1 1 calc R U . . .
C01T C 0.2041(6) 1.1437(6) 1.0875(6) 0.115(2) Uani 1 1 d . . . . .
H01Y H 0.1916 1.0865 1.1201 0.138 Uiso 1 1 calc R U . . .
H H 0.2178 1.1898 1.1282 0.138 Uiso 1 1 calc R U . . .
C01U C 0.2999(6) 1.1223(6) 1.0156(7) 0.140(3) Uani 1 1 d . . . . .
H01Z H 0.2795 1.0907 0.9678 0.209 Uiso 1 1 calc R U . . .
HA H 0.3581 1.0819 1.0369 0.209 Uiso 1 1 calc R U . . .
HB H 0.3253 1.1801 0.9947 0.209 Uiso 1 1 calc R U . . .
Cl2 Cl 0.9795(2) 0.48515(18) 0.25845(15) 0.1208(7) Uani 1 1 d D U . . .
O1 O 0.9101(6) 0.4474(5) 0.2111(5) 0.183(3) Uani 1 1 d D U . . .
O4 O 0.9601(9) 0.5839(5) 0.2581(7) 0.242(4) Uani 1 1 d D U . . .
O5 O 0.9647(7) 0.4589(7) 0.3464(4) 0.202(3) Uani 1 1 d D U . . .
O6 O 1.0914(5) 0.4515(6) 0.2206(5) 0.169(3) Uani 1 1 d D U . . .
C2 C 0.2301(11) 1.2755(8) 0.3239(7) 0.159(4) Uani 1 1 d D U . . .
H2 H 0.1771 1.3233 0.3093 0.191 Uiso 1 1 calc R U . . .
O3 O 0.3193(11) 1.2747(10) 0.2865(10) 0.318(8) Uani 1 1 d D U . . .
N4 N 0.1942(8) 1.2169(6) 0.3850(6) 0.163(3) Uani 1 1 d D U . . .
C5 C 0.0809(11) 1.2452(11) 0.4421(11) 0.250(7) Uani 1 1 d D U . . .
H5A H 0.0254 1.2310 0.4109 0.374 Uiso 1 1 calc R U . . .
H5B H 0.0691 1.3119 0.4554 0.374 Uiso 1 1 calc R U . . .
H5C H 0.0761 1.2106 0.4964 0.374 Uiso 1 1 calc R U . . .
C6 C 0.2804(12) 1.1457(10) 0.4123(10) 0.250(7) Uani 1 1 d D U . . .
H6A H 0.3523 1.1571 0.3825 0.375 Uiso 1 1 calc R U . . .
H6B H 0.2698 1.0834 0.3967 0.375 Uiso 1 1 calc R U . . .
H6C H 0.2752 1.1505 0.4754 0.375 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O003 2.101(3) . ?
Zn01 O004 2.289(4) . ?
Zn01 N005 2.136(4) . ?
Zn01 N006 2.143(4) . ?
Zn01 N00A 2.128(5) . ?
Zn01 N00C 2.130(5) . ?
Zn01 C00L 2.528(5) . ?
O003 C00L 1.257(6) . ?
O004 C00L 1.245(6) . ?
N005 C00V 1.353(6) . ?
N005 C01Q 1.319(7) . ?
N006 C00P 1.353(6) . ?
N006 C012 1.314(7) . ?
O007 C018 1.387(7) . ?
O007 C01T 1.406(8) . ?
N008 C00K 1.387(6) . ?
N008 C00M 1.453(6) . ?
N008 C00O 1.375(6) . ?
N009 C00U 1.442(7) . ?
N009 C01A 1.463(7) . ?
N009 C01C 1.477(6) . ?
N00A C00F 1.350(7) . ?
N00A C01K 1.336(8) . ?
N00B C00J 1.400(6) . ?
N00B C00O 1.315(6) . ?
N00C C00E 1.357(7) . ?
N00C C00X 1.324(7) . ?
C00D C00G 1.534(6) . ?
C00D C00L 1.526(6) . ?
C00D C00T 1.531(7) . ?
C00D C01N 1.537(7) . ?
C00E C00F 1.426(8) . ?
C00E C01F 1.406(8) . ?
C00F C016 1.418(8) . ?
C00G C00S 1.378(8) . ?
C00G C00W 1.380(7) . ?
C00H C00I 1.429(8) . ?
C00H C00P 1.404(7) . ?
C00H C010 1.397(9) . ?
C00I H00I 0.9300 . ?
C00I C00Z 1.335(9) . ?
C00J C00K 1.378(7) . ?
C00J C011 1.397(7) . ?
C00K C013 1.397(7) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00M C018 1.504(8) . ?
C00N H00N 0.9800 . ?
C00N C00O 1.485(7) . ?
C00N C00Q 1.513(7) . ?
C00N C01B 1.524(8) . ?
C00P C00V 1.440(7) . ?
C00Q H00C 0.9700 . ?
C00Q H00D 0.9700 . ?
C00Q C00U 1.518(7) . ?
C00R C014 1.360(9) . ?
C00R C019 1.354(9) . ?
C00R C01L 1.523(8) . ?
C00S H00S 0.9300 . ?
C00S C014 1.392(8) . ?
C00T H00E 0.9600 . ?
C00T H00F 0.9600 . ?
C00T H00G 0.9600 . ?
C00U H00H 0.9700 . ?
C00U H00J 0.9700 . ?
C00V C017 1.397(7) . ?
C00W H00W 0.9300 . ?
C00W C019 1.390(8) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.426(9) . ?
C00Y H00Y 0.9300 . ?
C00Y C01H 1.362(10) . ?
C00Z H00Z 0.9300 . ?
C00Z C017 1.450(9) . ?
C010 H010 0.9300 . ?
C010 C01I 1.352(9) . ?
C011 H011 0.9300 . ?
C011 C01E 1.367(8) . ?
C012 H012 0.9300 . ?
C012 C01I 1.415(8) . ?
C013 H013 0.9300 . ?
C013 C01D 1.360(8) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01F 1.407(10) . ?
C015 C01J 1.318(11) . ?
C016 C01G 1.367(10) . ?
C016 C01J 1.446(11) . ?
C017 C01M 1.366(9) . ?
C018 H01A 0.9700 . ?
C018 H01B 0.9700 . ?
C019 H019 0.9300 . ?
C01A H01C 0.9700 . ?
C01A H01D 0.9700 . ?
C01A C01B 1.520(7) . ?
C01B H01E 0.9700 . ?
C01B H01F 0.9700 . ?
C01C H01G 0.9700 . ?
C01C H01H 0.9700 . ?
C01C C01L 1.508(8) . ?
C01D H01I 0.9300 . ?
C01D C01E 1.387(9) . ?
C01E H01J 0.9300 . ?
C01F C01H 1.373(10) . ?
C01G H01K 0.9300 . ?
C01G C01P 1.359(11) . ?
C01H H01L 0.9300 . ?
C01I H01M 0.9300 . ?
C01J H01N 0.9300 . ?
C01K H01O 0.9300 . ?
C01K C01P 1.379(9) . ?
C01L H01P 0.9700 . ?
C01L H01Q 0.9700 . ?
C01M H01R 0.9300 . ?
C01M C01R 1.367(10) . ?
C01N H01S 0.9600 . ?
C01N H01T 0.9600 . ?
C01N H01U 0.9600 . ?
C01P H01V 0.9300 . ?
C01Q H01W 0.9300 . ?
C01Q C01R 1.381(8) . ?
C01R H01X 0.9300 . ?
C01T H01Y 0.9700 . ?
C01T H 0.9700 . ?
C01T C01U 1.456(11) . ?
C01U H01Z 0.9600 . ?
C01U HA 0.9600 . ?
C01U HB 0.9600 . ?
Cl2 O1 1.401(6) . ?
Cl2 O4 1.393(7) . ?
Cl2 O5 1.382(7) . ?
Cl2 O6 1.413(6) . ?
C2 H2 0.9300 . ?
C2 O3 1.145(11) . ?
C2 N4 1.310(11) . ?
N4 C5 1.508(10) . ?
N4 C6 1.478(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
O003 Zn01 O004 59.15(13) . . ?
O003 Zn01 N005 91.34(15) . . ?
O003 Zn01 N006 161.78(14) . . ?
O003 Zn01 N00A 96.76(15) . . ?
O003 Zn01 N00C 101.07(15) . . ?
O003 Zn01 C00L 29.73(14) . . ?
O004 Zn01 C00L 29.43(14) . . ?
N005 Zn01 O004 93.42(15) . . ?
N005 Zn01 N006 77.73(17) . . ?
N005 Zn01 C00L 92.90(15) . . ?
N006 Zn01 O004 106.47(13) . . ?
N006 Zn01 C00L 135.07(15) . . ?
N00A Zn01 O004 89.20(16) . . ?
N00A Zn01 N005 171.70(16) . . ?
N00A Zn01 N006 93.97(16) . . ?
N00A Zn01 N00C 78.21(19) . . ?
N00A Zn01 C00L 93.24(16) . . ?
N00C Zn01 O004 155.42(14) . . ?
N00C Zn01 N005 102.07(18) . . ?
N00C Zn01 N006 95.49(14) . . ?
N00C Zn01 C00L 129.37(16) . . ?
C00L O003 Zn01 94.3(3) . . ?
C00L O004 Zn01 86.0(3) . . ?
C00V N005 Zn01 114.0(4) . . ?
C01Q N005 Zn01 127.4(4) . . ?
C01Q N005 C00V 118.5(5) . . ?
C00P N006 Zn01 113.4(3) . . ?
C012 N006 Zn01 128.7(4) . . ?
C012 N006 C00P 117.9(4) . . ?
C018 O007 C01T 113.6(5) . . ?
C00K N008 C00M 123.0(4) . . ?
C00O N008 C00K 106.8(4) . . ?
C00O N008 C00M 129.9(4) . . ?
C00U N009 C01A 108.7(5) . . ?
C00U N009 C01C 112.3(4) . . ?
C01A N009 C01C 109.8(4) . . ?
C00F N00A Zn01 113.6(4) . . ?
C01K N00A Zn01 129.2(4) . . ?
C01K N00A C00F 117.2(5) . . ?
C00O N00B C00J 105.1(4) . . ?
C00E N00C Zn01 112.5(4) . . ?
C00X N00C Zn01 127.6(4) . . ?
C00X N00C C00E 119.9(5) . . ?
C00G C00D C01N 111.3(4) . . ?
C00L C00D C00G 106.0(4) . . ?
C00L C00D C00T 107.9(4) . . ?
C00L C00D C01N 111.4(4) . . ?
C00T C00D C00G 112.2(4) . . ?
C00T C00D C01N 108.1(4) . . ?
N00C C00E C00F 118.3(5) . . ?
N00C C00E C01F 123.0(6) . . ?
C01F C00E C00F 118.6(6) . . ?
N00A C00F C00E 117.1(5) . . ?
N00A C00F C016 122.4(6) . . ?
C016 C00F C00E 120.5(6) . . ?
C00S C00G C00D 120.1(5) . . ?
C00S C00G C00W 116.2(5) . . ?
C00W C00G C00D 123.6(5) . . ?
C00P C00H C00I 119.1(6) . . ?
C010 C00H C00I 123.8(5) . . ?
C010 C00H C00P 117.1(5) . . ?
C00H C00I H00I 119.1 . . ?
C00Z C00I C00H 121.8(6) . . ?
C00Z C00I H00I 119.1 . . ?
C00K C00J N00B 110.2(4) . . ?
C00K C00J C011 119.7(5) . . ?
C011 C00J N00B 130.1(5) . . ?
N008 C00K C013 131.8(5) . . ?
C00J C00K N008 105.6(4) . . ?
C00J C00K C013 122.6(5) . . ?
O003 C00L Zn01 56.0(2) . . ?
O003 C00L C00D 117.7(4) . . ?
O004 C00L Zn01 64.6(3) . . ?
O004 C00L O003 120.6(4) . . ?
O004 C00L C00D 121.7(5) . . ?
C00D C00L Zn01 173.7(4) . . ?
N008 C00M H00A 108.6 . . ?
N008 C00M H00B 108.6 . . ?
N008 C00M C018 114.7(5) . . ?
H00A C00M H00B 107.6 . . ?
C018 C00M H00A 108.6 . . ?
C018 C00M H00B 108.6 . . ?
C00O C00N H00N 108.2 . . ?
C00O C00N C00Q 111.7(4) . . ?
C00O C00N C01B 110.8(5) . . ?
C00Q C00N H00N 108.2 . . ?
C00Q C00N C01B 109.5(4) . . ?
C01B C00N H00N 108.2 . . ?
N008 C00O C00N 124.6(5) . . ?
N00B C00O N008 112.3(4) . . ?
N00B C00O C00N 123.1(4) . . ?
N006 C00P C00H 123.1(5) . . ?
N006 C00P C00V 117.7(4) . . ?
C00H C00P C00V 119.2(5) . . ?
C00N C00Q H00C 109.3 . . ?
C00N C00Q H00D 109.3 . . ?
C00N C00Q C00U 111.8(4) . . ?
H00C C00Q H00D 107.9 . . ?
C00U C00Q H00C 109.3 . . ?
C00U C00Q H00D 109.3 . . ?
C014 C00R C01L 121.7(7) . . ?
C019 C00R C014 117.4(5) . . ?
C019 C00R C01L 120.8(6) . . ?
C00G C00S H00S 119.1 . . ?
C00G C00S C014 121.7(6) . . ?
C014 C00S H00S 119.1 . . ?
C00D C00T H00E 109.5 . . ?
C00D C00T H00F 109.5 . . ?
C00D C00T H00G 109.5 . . ?
H00E C00T H00F 109.5 . . ?
H00E C00T H00G 109.5 . . ?
H00F C00T H00G 109.5 . . ?
N009 C00U C00Q 111.1(4) . . ?
N009 C00U H00H 109.4 . . ?
N009 C00U H00J 109.4 . . ?
C00Q C00U H00H 109.4 . . ?
C00Q C00U H00J 109.4 . . ?
H00H C00U H00J 108.0 . . ?
N005 C00V C00P 117.1(4) . . ?
N005 C00V C017 122.4(5) . . ?
C017 C00V C00P 120.6(5) . . ?
C00G C00W H00W 119.4 . . ?
C00G C00W C019 121.1(6) . . ?
C019 C00W H00W 119.4 . . ?
N00C C00X H00X 119.9 . . ?
N00C C00X C00Y 120.3(7) . . ?
C00Y C00X H00X 119.9 . . ?
C00X C00Y H00Y 120.7 . . ?
C01H C00Y C00X 118.6(7) . . ?
C01H C00Y H00Y 120.7 . . ?
C00I C00Z H00Z 119.5 . . ?
C00I C00Z C017 121.1(6) . . ?
C017 C00Z H00Z 119.5 . . ?
C00H C010 H010 120.0 . . ?
C01I C010 C00H 120.0(5) . . ?
C01I C010 H010 120.0 . . ?
C00J C011 H011 121.2 . . ?
C01E C011 C00J 117.7(6) . . ?
C01E C011 H011 121.2 . . ?
N006 C012 H012 118.5 . . ?
N006 C012 C01I 122.9(6) . . ?
C01I C012 H012 118.5 . . ?
C00K C013 H013 121.8 . . ?
C01D C013 C00K 116.5(6) . . ?
C01D C013 H013 121.8 . . ?
C00R C014 C00S 121.4(6) . . ?
C00R C014 H014 119.3 . . ?
C00S C014 H014 119.3 . . ?
C01F C015 H015 119.1 . . ?
C01J C015 H015 119.1 . . ?
C01J C015 C01F 121.8(7) . . ?
C00F C016 C01J 117.4(7) . . ?
C01G C016 C00F 117.5(6) . . ?
C01G C016 C01J 125.1(7) . . ?
C00V C017 C00Z 118.2(6) . . ?
C01M C017 C00V 117.3(6) . . ?
C01M C017 C00Z 124.5(6) . . ?
O007 C018 C00M 108.6(5) . . ?
O007 C018 H01A 110.0 . . ?
O007 C018 H01B 110.0 . . ?
C00M C018 H01A 110.0 . . ?
C00M C018 H01B 110.0 . . ?
H01A C018 H01B 108.4 . . ?
C00R C019 C00W 122.1(6) . . ?
C00R C019 H019 118.9 . . ?
C00W C019 H019 118.9 . . ?
N009 C01A H01C 109.7 . . ?
N009 C01A H01D 109.7 . . ?
N009 C01A C01B 109.7(5) . . ?
H01C C01A H01D 108.2 . . ?
C01B C01A H01C 109.7 . . ?
C01B C01A H01D 109.7 . . ?
C00N C01B H01E 109.2 . . ?
C00N C01B H01F 109.2 . . ?
C01A C01B C00N 112.1(5) . . ?
C01A C01B H01E 109.2 . . ?
C01A C01B H01F 109.2 . . ?
H01E C01B H01F 107.9 . . ?
N009 C01C H01G 109.1 . . ?
N009 C01C H01H 109.1 . . ?
N009 C01C C01L 112.6(5) . . ?
H01G C01C H01H 107.8 . . ?
C01L C01C H01G 109.1 . . ?
C01L C01C H01H 109.1 . . ?
C013 C01D H01I 119.1 . . ?
C013 C01D C01E 121.8(6) . . ?
C01E C01D H01I 119.1 . . ?
C011 C01E C01D 121.7(6) . . ?
C011 C01E H01J 119.1 . . ?
C01D C01E H01J 119.1 . . ?
C00E C01F C015 120.0(7) . . ?
C01H C01F C00E 116.0(7) . . ?
C01H C01F C015 124.0(7) . . ?
C016 C01G H01K 119.7 . . ?
C01P C01G C016 120.5(7) . . ?
C01P C01G H01K 119.7 . . ?
C00Y C01H C01F 122.3(7) . . ?
C00Y C01H H01L 118.9 . . ?
C01F C01H H01L 118.9 . . ?
C010 C01I C012 118.9(6) . . ?
C010 C01I H01M 120.6 . . ?
C012 C01I H01M 120.6 . . ?
C015 C01J C016 121.6(7) . . ?
C015 C01J H01N 119.2 . . ?
C016 C01J H01N 119.2 . . ?
N00A C01K H01O 118.3 . . ?
N00A C01K C01P 123.4(7) . . ?
C01P C01K H01O 118.3 . . ?
C00R C01L H01P 109.4 . . ?
C00R C01L H01Q 109.4 . . ?
C01C C01L C00R 111.2(5) . . ?
C01C C01L H01P 109.4 . . ?
C01C C01L H01Q 109.4 . . ?
H01P C01L H01Q 108.0 . . ?
C017 C01M H01R 119.8 . . ?
C017 C01M C01R 120.4(6) . . ?
C01R C01M H01R 119.8 . . ?
C00D C01N H01S 109.5 . . ?
C00D C01N H01T 109.5 . . ?
C00D C01N H01U 109.5 . . ?
H01S C01N H01T 109.5 . . ?
H01S C01N H01U 109.5 . . ?
H01T C01N H01U 109.5 . . ?
C01G C01P C01K 118.9(7) . . ?
C01G C01P H01V 120.5 . . ?
C01K C01P H01V 120.5 . . ?
N005 C01Q H01W 118.9 . . ?
N005 C01Q C01R 122.2(6) . . ?
C01R C01Q H01W 118.9 . . ?
C01M C01R C01Q 119.1(7) . . ?
C01M C01R H01X 120.5 . . ?
C01Q C01R H01X 120.5 . . ?
O007 C01T H01Y 109.7 . . ?
O007 C01T H 109.7 . . ?
O007 C01T C01U 110.0(7) . . ?
H01Y C01T H 108.2 . . ?
C01U C01T H01Y 109.7 . . ?
C01U C01T H 109.7 . . ?
C01T C01U H01Z 109.5 . . ?
C01T C01U HA 109.5 . . ?
C01T C01U HB 109.5 . . ?
H01Z C01U HA 109.5 . . ?
H01Z C01U HB 109.5 . . ?
HA C01U HB 109.5 . . ?
O1 Cl2 O6 109.7(5) . . ?
O4 Cl2 O1 110.9(5) . . ?
O4 Cl2 O6 109.9(6) . . ?
O5 Cl2 O1 113.0(6) . . ?
O5 Cl2 O4 106.9(6) . . ?
O5 Cl2 O6 106.3(5) . . ?
O3 C2 H2 116.3 . . ?
O3 C2 N4 127.5(14) . . ?
N4 C2 H2 116.3 . . ?
C2 N4 C5 118.3(10) . . ?
C2 N4 C6 115.6(10) . . ?
C6 N4 C5 122.8(11) . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Zn01 O003 C00L O004 -0.6(5) . . . . ?
Zn01 O003 C00L C00D 179.2(3) . . . . ?
Zn01 O004 C00L O003 0.5(4) . . . . ?
Zn01 O004 C00L C00D -179.2(4) . . . . ?
Zn01 N005 C00V C00P -0.3(6) . . . . ?
Zn01 N005 C00V C017 178.5(4) . . . . ?
Zn01 N005 C01Q C01R -174.9(5) . . . . ?
Zn01 N006 C00P C00H 176.9(4) . . . . ?
Zn01 N006 C00P C00V -4.7(5) . . . . ?
Zn01 N006 C012 C01I -174.4(4) . . . . ?
Zn01 N00A C00F C00E 1.3(5) . . . . ?
Zn01 N00A C00F C016 -179.6(4) . . . . ?
Zn01 N00A C01K C01P -179.6(5) . . . . ?
Zn01 N00C C00E C00F -5.9(5) . . . . ?
Zn01 N00C C00E C01F 178.5(4) . . . . ?
Zn01 N00C C00X C00Y -177.9(4) . . . . ?
N005 C00V C017 C00Z 177.9(5) . . . . ?
N005 C00V C017 C01M -3.9(8) . . . . ?
N005 C01Q C01R C01M -2.4(11) . . . . ?
N006 C00P C00V N005 3.4(7) . . . . ?
N006 C00P C00V C017 -175.4(4) . . . . ?
N006 C012 C01I C010 -1.5(9) . . . . ?
N008 C00K C013 C01D 177.2(5) . . . . ?
N008 C00M C018 O007 80.1(6) . . . . ?
N009 C01A C01B C00N 57.8(8) . . . . ?
N009 C01C C01L C00R 172.8(6) . . . . ?
N00A C00F C016 C01G -2.1(8) . . . . ?
N00A C00F C016 C01J 178.6(5) . . . . ?
N00A C01K C01P C01G 1.1(10) . . . . ?
N00B C00J C00K N008 0.4(5) . . . . ?
N00B C00J C00K C013 178.7(5) . . . . ?
N00B C00J C011 C01E -177.7(5) . . . . ?
N00C C00E C00F N00A 3.2(7) . . . . ?
N00C C00E C00F C016 -176.0(4) . . . . ?
N00C C00E C01F C015 177.6(5) . . . . ?
N00C C00E C01F C01H -1.4(7) . . . . ?
N00C C00X C00Y C01H 1.1(8) . . . . ?
C00D C00G C00S C014 178.6(5) . . . . ?
C00D C00G C00W C019 -178.1(5) . . . . ?
C00E N00C C00X C00Y -0.9(7) . . . . ?
C00E C00F C016 C01G 177.0(5) . . . . ?
C00E C00F C016 C01J -2.3(8) . . . . ?
C00E C01F C01H C00Y 1.6(9) . . . . ?
C00F N00A C01K C01P -1.6(9) . . . . ?
C00F C00E C01F C015 2.0(7) . . . . ?
C00F C00E C01F C01H -177.0(5) . . . . ?
C00F C016 C01G C01P 1.5(10) . . . . ?
C00F C016 C01J C015 3.1(9) . . . . ?
C00G C00D C00L O003 -66.4(6) . . . . ?
C00G C00D C00L O004 113.4(5) . . . . ?
C00G C00S C014 C00R -1.8(10) . . . . ?
C00G C00W C019 C00R 1.2(9) . . . . ?
C00H C00I C00Z C017 2.0(9) . . . . ?
C00H C00P C00V N005 -178.1(4) . . . . ?
C00H C00P C00V C017 3.1(7) . . . . ?
C00H C010 C01I C012 0.0(9) . . . . ?
C00I C00H C00P N006 178.1(4) . . . . ?
C00I C00H C00P C00V -0.3(7) . . . . ?
C00I C00H C010 C01I -178.6(5) . . . . ?
C00I C00Z C017 C00V 0.8(9) . . . . ?
C00I C00Z C017 C01M -177.3(6) . . . . ?
C00J N00B C00O N008 0.8(6) . . . . ?
C00J N00B C00O C00N -179.8(4) . . . . ?
C00J C00K C013 C01D -0.6(8) . . . . ?
C00J C011 C01E C01D -1.5(9) . . . . ?
C00K N008 C00M C018 92.5(6) . . . . ?
C00K N008 C00O N00B -0.6(6) . . . . ?
C00K N008 C00O C00N -179.9(4) . . . . ?
C00K C00J C011 C01E 2.2(8) . . . . ?
C00K C013 C01D C01E 1.4(9) . . . . ?
C00L C00D C00G C00S -67.4(6) . . . . ?
C00L C00D C00G C00W 107.6(6) . . . . ?
C00M N008 C00K C00J 175.6(4) . . . . ?
C00M N008 C00K C013 -2.5(8) . . . . ?
C00M N008 C00O N00B -175.7(5) . . . . ?
C00M N008 C00O C00N 5.0(8) . . . . ?
C00N C00Q C00U N009 -57.6(7) . . . . ?
C00O N008 C00K C00J 0.1(5) . . . . ?
C00O N008 C00K C013 -178.0(5) . . . . ?
C00O N008 C00M C018 -93.1(6) . . . . ?
C00O N00B C00J C00K -0.8(6) . . . . ?
C00O N00B C00J C011 179.1(5) . . . . ?
C00O C00N C00Q C00U 172.6(5) . . . . ?
C00O C00N C01B C01A -173.9(5) . . . . ?
C00P N006 C012 C01I 1.1(8) . . . . ?
C00P C00H C00I C00Z -2.2(8) . . . . ?
C00P C00H C010 C01I 1.6(8) . . . . ?
C00P C00V C017 C00Z -3.3(7) . . . . ?
C00P C00V C017 C01M 175.0(5) . . . . ?
C00Q C00N C00O N008 108.3(6) . . . . ?
C00Q C00N C00O N00B -70.9(7) . . . . ?
C00Q C00N C01B C01A -50.3(7) . . . . ?
C00S C00G C00W C019 -3.0(8) . . . . ?
C00T C00D C00G C00S 175.1(5) . . . . ?
C00T C00D C00G C00W -10.0(7) . . . . ?
C00T C00D C00L O003 54.0(5) . . . . ?
C00T C00D C00L O004 -126.2(5) . . . . ?
C00U N009 C01A C01B -63.4(7) . . . . ?
C00U N009 C01C C01L 70.7(7) . . . . ?
C00V N005 C01Q C01R 1.8(9) . . . . ?
C00V C017 C01M C01R 3.2(10) . . . . ?
C00W C00G C00S C014 3.3(9) . . . . ?
C00X N00C C00E C00F 176.7(4) . . . . ?
C00X N00C C00E C01F 1.1(7) . . . . ?
C00X C00Y C01H C01F -1.5(9) . . . . ?
C00Z C017 C01M C01R -178.6(7) . . . . ?
C010 C00H C00I C00Z 178.0(6) . . . . ?
C010 C00H C00P N006 -2.1(7) . . . . ?
C010 C00H C00P C00V 179.5(5) . . . . ?
C011 C00J C00K N008 -179.5(4) . . . . ?
C011 C00J C00K C013 -1.2(8) . . . . ?
C012 N006 C00P C00H 0.7(7) . . . . ?
C012 N006 C00P C00V 179.1(4) . . . . ?
C013 C01D C01E C011 -0.3(9) . . . . ?
C014 C00R C019 C00W 0.4(9) . . . . ?
C014 C00R C01L C01C -94.8(8) . . . . ?
C015 C01F C01H C00Y -177.3(6) . . . . ?
C016 C01G C01P C01K -1.0(11) . . . . ?
C017 C01M C01R C01Q -0.3(11) . . . . ?
C018 O007 C01T C01U -161.3(6) . . . . ?
C019 C00R C014 C00S -0.1(10) . . . . ?
C019 C00R C01L C01C 83.8(8) . . . . ?
C01A N009 C00U C00Q 63.6(6) . . . . ?
C01A N009 C01C C01L -168.3(6) . . . . ?
C01B C00N C00O N008 -129.3(6) . . . . ?
C01B C00N C00O N00B 51.5(7) . . . . ?
C01B C00N C00Q C00U 49.5(7) . . . . ?
C01C N009 C00U C00Q -174.7(5) . . . . ?
C01C N009 C01A C01B 173.5(6) . . . . ?
C01F C00E C00F N00A 179.0(4) . . . . ?
C01F C00E C00F C016 -0.2(7) . . . . ?
C01F C015 C01J C016 -1.4(11) . . . . ?
C01G C016 C01J C015 -176.1(7) . . . . ?
C01J C015 C01F C00E -1.2(10) . . . . ?
C01J C015 C01F C01H 177.7(6) . . . . ?
C01J C016 C01G C01P -179.3(6) . . . . ?
C01K N00A C00F C00E -177.1(5) . . . . ?
C01K N00A C00F C016 2.1(7) . . . . ?
C01L C00R C014 C00S 178.5(6) . . . . ?
C01L C00R C019 C00W -178.3(5) . . . . ?
C01N C00D C00G C00S 53.9(6) . . . . ?
C01N C00D C00G C00W -131.2(5) . . . . ?
C01N C00D C00L O003 172.4(4) . . . . ?
C01N C00D C00L O004 -7.8(6) . . . . ?
C01Q N005 C00V C00P -177.5(5) . . . . ?
C01Q N005 C00V C017 1.3(8) . . . . ?
C01T O007 C018 C00M 173.2(6) . . . . ?
O3 C2 N4 C5 164.2(15) . . . . ?
O3 C2 N4 C6 4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.759
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.650(3)
2 0.350(3)

####################################################################### 
# 
# 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_R1E
_database_code_depnum_ccdc_archive 'CCDC 2269180'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         
'2(C52 H52 Co N7 O3), 2(Cl O4), 2[C3H7NO], 4[CH3OH]'
_chemical_formula_sum            'C114 H134 Cl2 Co2 N16 O20'
_chemical_formula_weight         2237.202
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C88 H94 Co2 N22 O12 Cl1 '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Co 0.35001 0.97719 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           ' P -2yac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      7
_cell_length_a                   13.8983(10)
_cell_length_b                   13.9966(10)
_cell_length_c                   15.2105(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.999(8)
_cell_angle_gamma                90
_cell_volume                     2743.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18408
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.8930
_cell_measurement_theta_min      2.0410
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1179.774
_exptl_crystal_colour            pink
_exptl_crystal_description       block
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9509
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40566
_diffrn_reflns_point_group_measured_fraction_full 0.9723
_diffrn_reflns_point_group_measured_fraction_max 0.8996
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.05
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9509
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  83.00   0.50   11.83    --   10.55  19.00 -60.00  186
  2  ω     -5.00  77.00   0.50   11.83    --   10.55  37.00 120.00  164
  3  ω     -5.00  46.00   0.50   11.83    --   10.55 -99.00 -60.00  102
  4  ω     20.00  71.00   0.50   11.83    --   10.55-140.00 -24.00  102
  5  ω     -5.00  22.00   0.50   11.83    --  -11.09 -99.00-180.00   54
  6  ω    -23.00  18.00   0.50   11.83    --  -11.09 -99.00-150.00   82
  7  ω    -15.00  24.00   0.50   11.83    --  -11.09 -99.00 -30.00   78
  8  ω    -18.00  46.00   0.50   11.83    --   10.55 -99.00  30.00  128
  9  ω     14.00  64.00   0.50   11.83    --   10.55-129.00 148.00  100
 10  ω    -11.00  15.00   0.50   11.83    --  -11.09 -99.00  60.00   52
 11  ω    -19.00  21.00   0.50   11.83    --  -11.09 -99.00 120.00   80
 12  ω    -21.00   4.00   0.50   11.83    --  -11.09 -37.00  60.00   50
 13  ω    -37.00   4.00   0.50   11.83    --  -11.09 -19.00  90.00   82
 14  ω    -23.00  48.00   0.50   11.83    --  -11.09  37.00  60.00  142
 15  ω    -26.00  55.00   0.50   11.83    --  -11.09  37.00 -90.00  162
 16  ω    -46.00  18.00   0.50   11.83    --   10.55 -37.00 -60.00  128
 17  ω    -66.00 -41.00   0.50   11.83    --  -11.09 -37.00  60.00   50
 18  ω    -82.00 -51.00   0.50   11.83    --  -11.09 -19.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0039320000
_diffrn_orient_matrix_UB_12      -0.0503946000
_diffrn_orient_matrix_UB_13      -0.0018933000
_diffrn_orient_matrix_UB_21      -0.0221928000
_diffrn_orient_matrix_UB_22      -0.0046588000
_diffrn_orient_matrix_UB_23      0.0348280000
_diffrn_orient_matrix_UB_31      -0.0502837000
_diffrn_orient_matrix_UB_32      -0.0018909000
_diffrn_orient_matrix_UB_33      -0.0362421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.848
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                7065
_reflns_number_total             11191
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5625
_refine_diff_density_min         -0.4737
_refine_diff_density_rms         0.0556
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.078(9)
_refine_ls_d_res_high            0.7727
_refine_ls_d_res_low             9.9345
_refine_ls_goodness_of_fit_ref   0.9623
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    102
_refine_ls_number_parameters     619
_refine_ls_number_reflns         11191
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      0.9622
_refine_ls_shift/su_max          -0.0050
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0811P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1506
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C020-N00E
 1.64 with sigma of 0.02
 C01Y-C020
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C01T) = Uanis(C01N) = Uanis(C1) = Uanis(C016) = Uanis(C00Z)
4. Others
 Fixed Sof: O00X(0.85) H(0.15) Ha(0.15) H01x(0.85) H01y(0.85) Hb(0.15)
 Hc(0.15) H01z(0.85) Hd(0.85) C01Y(0.65) H01(0.65) He(0.65) C020(0.65)
 H02a(0.65) H02b(0.65) C3(0.35) H3a(0.35) H3b(0.35) C2(0.35) H2a(0.35)
 H2b(0.35) O9(0.15)
5.a Ternary CH refined with riding coordinates:
 C00S(H00S)
5.b Secondary CH2 refined with riding coordinates:
 C010(H01a,H01b), C01G(H01k,H01l), C01K(H01n,H01o), C01L(H01p,H01q), C01S(H01u,
 H01v), C01U(H,Ha), C01U(H01x,H01y), C01X(Hb,Hc), C01X(H01z,Hd), C01Y(H01,He),
 C020(H02a,H02b), C3(H3a,H3b), C2(H2a,H2b)
5.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00L(H00L), C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01f), C01B(H01g), C01C(H01h), C01D(H01i),
 C01F(H01j), C01J(H01m), C01M(H01r), C01N(H01s), C01O(H01t), C01T(H01w)
5.d Idealised Me refined as rotating group:
 C00U(H00a,H00b,H00c), C015(H01c,H01d,H01e), C01Z(H1,Hf,Hg)
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co01 Co 0.67920(5) 0.04708(3) 0.93737(4) 0.05441(15) Uani 1.000000 . . .
O004 O 0.5975(2) 0.1801(2) 0.89368(19) 0.0624(8) Uani 1.000000 . . .
N005 N 0.6374(3) 0.0343(3) 1.0555(3) 0.0588(10) Uani 1.000000 . . .
C006 C 0.7011(4) -0.0253(3) 1.1229(3) 0.0591(12) Uani 1.000000 . . .
N007 N 0.5609(3) -0.0418(2) 0.8459(3) 0.0588(10) Uani 1.000000 . . .
O008 O 0.7627(2) 0.1786(2) 0.9789(2) 0.0607(8) Uani 1.000000 . . .
N009 N 0.7994(3) -0.0459(2) 1.0251(3) 0.0531(9) Uani 1.000000 . . .
N00A N 0.4167(3) 0.5889(3) 0.0183(2) 0.0697(10) Uani 1.000000 . . .
N00B N 0.3785(3) 0.4341(3) 0.0218(2) 0.0650(9) Uani 1.000000 . . .
C00C C 0.6845(4) -0.0461(4) 1.2088(3) 0.0717(15) Uani 1.000000 . . .
C00D C 0.5672(3) -0.0575(3) 0.7625(3) 0.0519(11) Uani 1.000000 . . .
N00E N 0.5037(3) 0.4168(3) 0.3604(3) 0.0864(13) Uani 1.000000 D . .
C00F C 0.4947(4) -0.1126(4) 0.6880(3) 0.0679(13) Uani 1.000000 . . .
C00G C 0.4153(3) 0.5089(3) 0.0723(3) 0.0590(11) Uani 1.000000 . . .
C00H C 0.9552(4) -0.1357(4) 1.0790(4) 0.0712(13) Uani 1.000000 . . .
H00H H 1.0124(4) -0.1572(4) 1.0670(4) 0.0855(16) Uiso 1.000000 R . .
C00I C 0.6783(4) 0.2249(3) 0.9334(3) 0.0538(8) Uani 1.000000 . . .
N00K N 0.7212(3) 0.0355(2) 0.8177(3) 0.0571(10) Uani 1.000000 . . .
C00L C 0.9462(4) -0.1581(4) 1.1607(4) 0.0790(15) Uani 1.000000 . . .
H00L H 0.9954(4) -0.1964(4) 1.2050(4) 0.0948(17) Uiso 1.000000 R . .
C00M C 0.5990(4) -0.0028(4) 1.2201(4) 0.0791(14) Uani 1.000000 . . .
H00M H 0.5854(4) -0.0134(4) 1.2747(4) 0.0949(17) Uiso 1.000000 R . .
C00N C 0.6797(4) 0.3331(3) 0.9272(3) 0.0565(9) Uani 1.000000 . . .
C00O C 0.4773(4) -0.0761(4) 0.8589(3) 0.0634(12) Uani 1.000000 . . .
H00O H 0.4706(4) -0.0644(4) 0.9165(3) 0.0761(14) Uiso 1.000000 R . .
C00P C 0.8595(3) -0.1219(3) 1.1788(3) 0.0599(12) Uani 1.000000 . . .
C00Q C 0.8788(4) -0.0799(4) 1.0100(4) 0.0722(13) Uani 1.000000 . . .
H00Q H 0.8857(4) -0.0673(4) 0.9526(4) 0.0866(16) Uiso 1.000000 R . .
C00R C 0.5090(4) -0.1265(4) 0.6037(4) 0.0856(17) Uani 1.000000 . . .
H00R H 0.4629(4) -0.1656(4) 0.5576(4) 0.103(2) Uiso 1.000000 R . .
C00S C 0.4555(4) 0.5089(4) 0.1781(3) 0.0691(13) Uani 1.000000 . . .
H00S H 0.4805(4) 0.5734(4) 0.2001(3) 0.0829(15) Uiso 1.000000 R . .
C00T C 0.6398(3) 0.3595(3) 0.8214(3) 0.0572(10) Uani 1.000000 . . .
C00U C 0.7893(3) 0.3747(4) 0.9748(3) 0.0719(12) Uani 1.000000 . . .
H00a H 0.8360(6) 0.3420(16) 0.9519(18) 0.1078(18) Uiso 1.000000 GR . .
H00b H 0.7882(6) 0.4415(6) 0.960(2) 0.1078(18) Uiso 1.000000 GR . .
H00c H 0.8122(11) 0.367(2) 1.0423(4) 0.1078(18) Uiso 1.000000 GR . .
C00V C 0.7880(4) -0.0659(3) 1.1089(3) 0.0550(11) Uani 1.000000 . . .
C00W C 0.3539(3) 0.4596(4) -0.0723(3) 0.0670(12) Uani 1.000000 . . .
O00X O 0.5751(4) 0.6928(4) -0.0199(3) 0.1150(16) Uani 0.850000 . P 1
C00Y C 0.5563(4) 0.0743(4) 1.0687(3) 0.0660(12) Uani 1.000000 . . .
H00Y H 0.5132(4) 0.1156(4) 1.0230(3) 0.0792(15) Uiso 1.000000 R . .
C00Z C 0.6859(4) 0.3194(4) 0.7638(3) 0.0975(8) Uani 1.000000 . . .
H00Z H 0.7436(4) 0.2802(4) 0.7902(3) 0.1170(10) Uiso 1.000000 R . .
C010 C 0.5452(4) 0.4406(4) 0.2190(3) 0.0827(15) Uani 1.000000 . . .
H01a H 0.5995(4) 0.4579(4) 0.1964(3) 0.0992(18) Uiso 1.000000 R . .
H01b H 0.5222(4) 0.3765(4) 0.1969(3) 0.0992(18) Uiso 1.000000 R . .
C011 C 0.8405(4) -0.1417(4) 1.2630(3) 0.0772(15) Uani 1.000000 . . .
H011 H 0.8869(4) -0.1797(4) 1.3100(3) 0.0927(18) Uiso 1.000000 R . .
C012 C 0.5890(4) -0.0847(5) 0.5858(3) 0.0817(15) Uani 1.000000 . . .
H012 H 0.5934(4) -0.0909(5) 0.5265(3) 0.0981(18) Uiso 1.000000 R . .
C013 C 0.6548(3) -0.0167(4) 0.7456(3) 0.0545(11) Uani 1.000000 . . .
C014 C 0.3777(3) 0.5563(4) -0.0748(3) 0.0678(12) Uani 1.000000 . . .
C015 C 0.6116(4) 0.3697(4) 0.9781(3) 0.0768(13) Uani 1.000000 . . .
H01c H 0.615(2) 0.4382(4) 0.981(2) 0.1152(19) Uiso 1.000000 GR . .
H01d H 0.5412(6) 0.350(2) 0.9439(13) 0.1152(19) Uiso 1.000000 GR . .
H01e H 0.6354(17) 0.344(2) 1.0410(9) 0.1152(19) Uiso 1.000000 GR . .
C016 C 0.6473(4) 0.3370(4) 0.6680(3) 0.0975(8) Uani 1.000000 . . .
H016 H 0.6803(4) 0.3098(4) 0.6310(3) 0.1170(10) Uiso 1.000000 R . .
C017 C 0.7585(4) -0.1069(4) 1.2753(3) 0.0734(14) Uani 1.000000 . . .
H017 H 0.7482(4) -0.1230(4) 1.3305(3) 0.0881(17) Uiso 1.000000 R . .
C018 C 0.3136(3) 0.4085(5) -0.1551(3) 0.0906(16) Uani 1.000000 . . .
H018 H 0.2965(3) 0.3443(5) -0.1549(3) 0.1087(19) Uiso 1.000000 R . .
C019 C 0.3990(4) -0.1291(4) 0.7895(4) 0.0771(15) Uani 1.000000 . . .
H019 H 0.3419(4) -0.1516(4) 0.8011(4) 0.0925(18) Uiso 1.000000 R . .
C01A C 0.7973(4) 0.0767(4) 0.8014(4) 0.0756(14) Uani 1.000000 . . .
H01f H 0.8416(4) 0.1160(4) 0.8487(4) 0.0908(17) Uiso 1.000000 R . .
C01B C 0.4087(4) -0.1467(3) 0.7054(3) 0.0674(13) Uani 1.000000 . . .
H01g H 0.3578(4) -0.1817(3) 0.6589(3) 0.0809(15) Uiso 1.000000 R . .
C01C C 0.8168(4) 0.0665(4) 0.7199(4) 0.0787(15) Uani 1.000000 . . .
H01h H 0.8742(4) 0.0954(4) 0.7136(4) 0.0944(18) Uiso 1.000000 R . .
C01D C 0.3638(4) 0.6037(5) -0.1579(4) 0.0848(16) Uani 1.000000 . . .
H01i H 0.3815(4) 0.6677(5) -0.1588(4) 0.1017(19) Uiso 1.000000 R . .
C01F C 0.2993(4) 0.4561(6) -0.2397(3) 0.103(2) Uani 1.000000 . . .
H01j H 0.2741(4) 0.4226(6) -0.2966(3) 0.124(3) Uiso 1.000000 R . .
C01G C 0.4519(5) 0.6829(3) 0.0495(4) 0.0974(18) Uani 1.000000 . . .
H01k H 0.4373(5) 0.6969(3) 0.1057(4) 0.117(2) Uiso 1.000000 R . .
H01l H 0.4130(5) 0.7279(3) 0.0007(4) 0.117(2) Uiso 1.000000 R . .
C01I C 0.6659(4) -0.0311(4) 0.6597(3) 0.0642(13) Uani 1.000000 . . .
C01J C 0.5352(5) 0.0554(4) 1.1494(4) 0.0858(17) Uani 1.000000 . . .
H01m H 0.4771(5) 0.0826(4) 1.1557(4) 0.103(2) Uiso 1.000000 R . .
C01K C 0.3722(4) 0.4842(4) 0.2154(3) 0.0796(15) Uani 1.000000 . . .
H01n H 0.3440(4) 0.4217(4) 0.1918(3) 0.0956(18) Uiso 1.000000 R . .
H01o H 0.3164(4) 0.5304(4) 0.1920(3) 0.0956(18) Uiso 1.000000 R . .
C01L C 0.5888(4) 0.4415(4) 0.3257(3) 0.0893(16) Uani 1.000000 . . .
H01p H 0.6164(4) 0.5043(4) 0.3486(3) 0.107(2) Uiso 1.000000 R . .
H01q H 0.6447(4) 0.3955(4) 0.3496(3) 0.107(2) Uiso 1.000000 R . .
C01M C 0.3217(5) 0.5505(6) -0.2404(4) 0.0988(18) Uani 1.000000 . . .
H01r H 0.3082(5) 0.5805(6) -0.2983(4) 0.119(2) Uiso 1.000000 R . .
C01N C 0.5555(4) 0.4183(4) 0.7800(3) 0.0975(8) Uani 1.000000 . . .
H01s H 0.5242(4) 0.4478(4) 0.8172(3) 0.1170(10) Uiso 1.000000 R . .
C01O C 0.7496(4) 0.0124(5) 0.6481(4) 0.0886(16) Uani 1.000000 . . .
H01t H 0.7602(4) 0.0050(5) 0.5916(4) 0.106(2) Uiso 1.000000 R . .
C01S C 0.4147(4) 0.4834(5) 0.3243(4) 0.0919(18) Uani 1.000000 . . .
H01u H 0.4367(4) 0.5473(5) 0.3483(4) 0.110(2) Uiso 1.000000 R . .
H01v H 0.3606(4) 0.4635(5) 0.3462(4) 0.110(2) Uiso 1.000000 R . .
C01T C 0.5173(4) 0.4336(4) 0.6829(3) 0.0975(8) Uani 1.000000 . . .
H01w H 0.4595(4) 0.4726(4) 0.6557(3) 0.1170(10) Uiso 1.000000 R . .
C01U C 0.6756(7) 0.6999(8) -0.0152(6) 0.152(4) Uani 1.000000 . . .
H H 0.7471(7) 0.7045(8) 0.0287(6) 0.183(4) Uiso 0.150000 R P 2
Ha H 0.6448(7) 0.7618(8) -0.0139(6) 0.183(4) Uiso 0.150000 R P 2
H01x H 0.7168(7) 0.6490(8) 0.0246(6) 0.183(4) Uiso 0.850000 R P 1
H01y H 0.7048(7) 0.7603(8) 0.0139(6) 0.183(4) Uiso 0.850000 R P 1
C01X C 0.5669(5) 0.6979(5) 0.0722(5) 0.121(2) Uani 1.000000 . . .
Hb H 0.5753(5) 0.7651(5) 0.0611(5) 0.145(3) Uiso 0.150000 R P 2
Hc H 0.6013(5) 0.6880(5) 0.1400(5) 0.145(3) Uiso 0.150000 R P 2
H01z H 0.5896(5) 0.7597(5) 0.1016(5) 0.145(3) Uiso 0.850000 R P 1
Hd H 0.6080(5) 0.6483(5) 0.1141(5) 0.145(3) Uiso 0.850000 R P 1
C01Y C 0.4993(6) 0.3893(9) 0.5173(6) 0.100(3) Uani 0.650000 D P 1
H01 H 0.4355(6) 0.4256(9) 0.5012(6) 0.120(4) Uiso 0.650000 R P 1
He H 0.4820(6) 0.3238(9) 0.4963(6) 0.120(4) Uiso 0.650000 R P 1
C01Z C 0.6816(7) 0.6938(7) -0.1092(8) 0.185(4) Uani 1.000000 . . .
H1 H 0.619(3) 0.666(6) -0.1532(17) 0.278(6) Uiso 1.000000 GR . .
Hf H 0.691(7) 0.7566(10) -0.130(3) 0.278(6) Uiso 1.000000 GR . .
Hg H 0.739(4) 0.654(5) -0.1058(16) 0.278(6) Uiso 1.000000 GR . .
C020 C 0.5660(6) 0.4313(7) 0.4731(6) 0.073(2) Uani 0.650000 D P 1
H02a H 0.6326(6) 0.3990(7) 0.4939(6) 0.087(3) Uiso 0.650000 R P 1
H02b H 0.5775(6) 0.4986(7) 0.4886(6) 0.087(3) Uiso 0.650000 R P 1
Cl1 Cl 0.68706(13) 0.16057(13) 0.42650(10) 0.1132(5) Uani 1.000000 . . .
O6 O 0.6749(4) 0.2108(4) 0.3434(3) 0.159(2) Uani 1.000000 . . .
O4 O 0.7694(5) 0.0920(6) 0.4444(4) 0.197(3) Uani 1.000000 . . .
O3 O 0.5958(4) 0.1158(5) 0.4178(4) 0.172(2) Uani 1.000000 . . .
O5 O 0.7125(5) 0.2228(6) 0.5010(4) 0.212(3) Uani 1.000000 . . .
C1 C 0.5625(4) 0.3928(5) 0.6257(3) 0.0975(8) Uani 1.000000 . . .
C3 C 0.5144(11) 0.3787(13) 0.4591(8) 0.082(5) Uani 0.350000 . P 2
H3a H 0.4465(11) 0.3630(13) 0.4592(8) 0.098(6) Uiso 0.350000 R P 2
H3b H 0.5563(11) 0.3211(13) 0.4737(8) 0.098(6) Uiso 0.350000 R P 2
C2 C 0.5651(11) 0.4547(13) 0.5328(8) 0.106(7) Uani 0.350000 . P 2
H2a H 0.5242(11) 0.5128(13) 0.5219(8) 0.127(9) Uiso 0.350000 R P 2
H2b H 0.6352(11) 0.4694(13) 0.5378(8) 0.127(9) Uiso 0.350000 R P 2
O9 O 0.6317(8) 0.642(2) 0.0250(8) 0.120(11) Uani 0.150000 . P 2


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
Co01 O004 2.152(3) . ?
Co01 N005 2.094(4) . ?
Co01 N007 2.115(4) . ?
Co01 O008 2.141(3) . ?
Co01 N009 2.144(3) . ?
Co01 C00I 2.489(4) . ?
Co01 N00K 2.117(4) . ?
O004 C00I 1.229(5) . ?
N005 C006 1.360(6) . ?
N005 C00Y 1.339(6) . ?
C006 C00C 1.440(6) . ?
C006 C00V 1.421(7) . ?
N007 C00D 1.323(6) . ?
N007 C00O 1.338(6) . ?
O008 C00I 1.290(5) . ?
N009 C00Q 1.299(6) . ?
N009 C00V 1.371(6) . ?
N00A C00G 1.394(6) . ?
N00A C014 1.391(5) . ?
N00A C01G 1.422(6) . ?
N00B C00G 1.285(5) . ?
N00B C00W 1.387(5) . ?
C00C C00M 1.400(8) . ?
C00C C017 1.423(7) . ?
C00D C00F 1.427(6) . ?
C00D C013 1.453(6) . ?
N00E C01L 1.504(7) . ?
N00E C01S 1.481(7) . ?
N00E C020 1.617(8) . ?
N00E C3 1.547(14) . ?
C00F C00R 1.384(7) . ?
C00F C01B 1.401(7) . ?
C00G C00S 1.493(6) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.333(7) . ?
C00H C00Q 1.415(7) . ?
C00I C00N 1.518(5) . ?
N00K C013 1.353(6) . ?
N00K C01A 1.307(6) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.426(7) . ?
C00M H00M 0.9300 . ?
C00M C01J 1.376(8) . ?
C00N C00T 1.538(6) . ?
C00N C00U 1.535(6) . ?
C00N C015 1.518(6) . ?
C00O H00O 0.9300 . ?
C00O C019 1.410(7) . ?
C00P C00V 1.392(6) . ?
C00P C011 1.429(7) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C012 1.370(8) . ?
C00S H00S 0.9800 . ?
C00S C010 1.509(7) . ?
C00S C01K 1.507(7) . ?
C00T C00Z 1.383(6) . ?
C00T C01N 1.377(6) . ?
C00U H00a 0.9600 . ?
C00U H00b 0.9600 . ?
C00U H00c 0.9600 . ?
C00W C014 1.398(6) . ?
C00W C018 1.372(7) . ?
O00X C01U 1.376(10) . ?
O00X C01X 1.449(8) . ?
C00Y H00Y 0.9300 . ?
C00Y C01J 1.389(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C016 1.373(6) . ?
C010 H01a 0.9700 . ?
C010 H01b 0.9700 . ?
C010 C01L 1.505(6) . ?
C011 H011 0.9300 . ?
C011 C017 1.315(7) . ?
C012 H012 0.9300 . ?
C012 C01I 1.439(7) . ?
C013 C01I 1.386(6) . ?
C014 C01D 1.376(7) . ?
C015 H01c 0.9600 . ?
C015 H01d 0.9600 . ?
C015 H01e 0.9600 . ?
C016 H016 0.9300 . ?
C016 C1 1.358(7) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01F 1.395(8) . ?
C019 H019 0.9300 . ?
C019 C01B 1.359(7) . ?
C01A H01f 0.9300 . ?
C01A C01C 1.372(7) . ?
C01B H01g 0.9300 . ?
C01C H01h 0.9300 . ?
C01C C01O 1.369(8) . ?
C01D H01i 0.9300 . ?
C01D C01M 1.386(8) . ?
C01F H01j 0.9300 . ?
C01F C01M 1.357(8) . ?
C01G H01k 0.9700 . ?
C01G H01l 0.9700 . ?
C01G C01X 1.518(9) . ?
C01I C01O 1.382(8) . ?
C01J H01m 0.9300 . ?
C01K H01n 0.9700 . ?
C01K H01o 0.9700 . ?
C01K C01S 1.537(7) . ?
C01L H01p 0.9700 . ?
C01L H01q 0.9700 . ?
C01M H01r 0.9300 . ?
C01N H01s 0.9300 . ?
C01N C01T 1.387(6) . ?
C01O H01t 0.9300 . ?
C01S H01u 0.9700 . ?
C01S H01v 0.9700 . ?
C01T H01w 0.9300 . ?
C01T C1 1.374(7) . ?
C01U H 0.9700 . ?
C01U Ha 0.9700 . ?
C01U H01x 0.9700 . ?
C01U H01y 0.9700 . ?
C01U C01Z 1.466(10) . ?
C01U O9 1.30(2) . ?
C01X Hb 0.9700 . ?
C01X Hc 0.9700 . ?
C01X H01z 0.9700 . ?
C01X Hd 0.9700 . ?
C01X O9 1.555(19) . ?
C01Y H01 0.9700 . ?
C01Y He 0.9700 . ?
C01Y C020 1.458(10) . ?
C01Y C1 1.552(10) . ?
C01Z H1 0.9600 . ?
C01Z Hf 0.9600 . ?
C01Z Hg 0.9600 . ?
C020 H02a 0.9700 . ?
C020 H02b 0.9700 . ?
Cl1 O6 1.400(5) . ?
Cl1 O4 1.439(6) . ?
Cl1 O3 1.376(5) . ?
Cl1 O5 1.367(5) . ?
C1 C2 1.670(16) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C2 1.52(2) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N005 Co01 O004 93.15(13) . . ?
N007 Co01 O004 96.61(12) . . ?
N007 Co01 N005 96.72(15) . . ?
O008 Co01 O004 60.82(8) . . ?
O008 Co01 N005 96.54(13) . . ?
O008 Co01 N007 154.37(11) . . ?
N009 Co01 O004 156.29(12) . . ?
N009 Co01 N005 79.39(14) . . ?
N009 Co01 N007 106.54(10) . . ?
N009 Co01 O008 97.40(12) . . ?
C00I Co01 O004 29.59(12) . . ?
C00I Co01 N005 96.09(15) . . ?
C00I Co01 N007 125.19(15) . . ?
C00I Co01 O008 31.23(12) . . ?
C00I Co01 N009 128.18(15) . . ?
N00K Co01 O004 94.84(12) . . ?
N00K Co01 N005 170.72(11) . . ?
N00K Co01 N007 77.66(15) . . ?
N00K Co01 O008 91.50(12) . . ?
N00K Co01 N009 95.00(14) . . ?
N00K Co01 C00I 93.20(14) . . ?
C00I O004 Co01 90.6(2) . . ?
C006 N005 Co01 112.8(3) . . ?
C00Y N005 Co01 127.8(3) . . ?
C00Y N005 C006 119.4(4) . . ?
C00C C006 N005 121.8(5) . . ?
C00V C006 N005 118.9(4) . . ?
C00V C006 C00C 119.3(4) . . ?
C00D N007 Co01 114.5(3) . . ?
C00O N007 Co01 128.2(3) . . ?
C00O N007 C00D 117.1(4) . . ?
C00I O008 Co01 89.4(2) . . ?
C00Q N009 Co01 128.9(3) . . ?
C00V N009 Co01 111.6(3) . . ?
C00V N009 C00Q 119.4(4) . . ?
C014 N00A C00G 104.5(4) . . ?
C01G N00A C00G 128.8(4) . . ?
C01G N00A C014 126.7(4) . . ?
C00W N00B C00G 107.2(4) . . ?
C00M C00C C006 117.1(5) . . ?
C017 C00C C006 116.5(5) . . ?
C017 C00C C00M 126.3(5) . . ?
C00F C00D N007 124.8(4) . . ?
C013 C00D N007 117.7(4) . . ?
C013 C00D C00F 117.5(4) . . ?
C01S N00E C01L 112.5(4) . . ?
C020 N00E C01L 99.4(4) . . ?
C020 N00E C01S 110.8(4) . . ?
C3 N00E C01L 128.1(6) . . ?
C3 N00E C01S 109.9(6) . . ?
C3 N00E C020 36.5(6) . . ?
C00R C00F C00D 120.5(5) . . ?
C01B C00F C00D 115.7(4) . . ?
C01B C00F C00R 123.8(5) . . ?
N00B C00G N00A 113.1(4) . . ?
C00S C00G N00A 123.5(4) . . ?
C00S C00G N00B 123.3(4) . . ?
C00L C00H H00H 119.5(3) . . ?
C00Q C00H H00H 119.5(3) . . ?
C00Q C00H C00L 121.0(5) . . ?
O004 C00I Co01 59.8(2) . . ?
O008 C00I Co01 59.34(19) . . ?
O008 C00I O004 119.1(3) . . ?
C00N C00I Co01 177.3(3) . . ?
C00N C00I O004 120.6(4) . . ?
C00N C00I O008 120.2(4) . . ?
C013 N00K Co01 114.5(3) . . ?
C01A N00K Co01 129.2(3) . . ?
C01A N00K C013 116.1(4) . . ?
H00L C00L C00H 120.7(3) . . ?
C00P C00L C00H 118.5(5) . . ?
C00P C00L H00L 120.7(3) . . ?
H00M C00M C00C 120.4(3) . . ?
C01J C00M C00C 119.2(5) . . ?
C01J C00M H00M 120.4(3) . . ?
C00T C00N C00I 107.2(3) . . ?
C00U C00N C00I 112.5(4) . . ?
C00U C00N C00T 107.9(4) . . ?
C015 C00N C00I 106.3(4) . . ?
C015 C00N C00T 113.8(4) . . ?
C015 C00N C00U 109.2(4) . . ?
H00O C00O N007 118.4(3) . . ?
C019 C00O N007 123.2(5) . . ?
C019 C00O H00O 118.4(3) . . ?
C00V C00P C00L 117.8(4) . . ?
C011 C00P C00L 123.9(5) . . ?
C011 C00P C00V 118.3(4) . . ?
C00H C00Q N009 121.5(4) . . ?
H00Q C00Q N009 119.3(3) . . ?
H00Q C00Q C00H 119.3(3) . . ?
H00R C00R C00F 118.9(3) . . ?
C012 C00R C00F 122.2(5) . . ?
C012 C00R H00R 118.9(3) . . ?
H00S C00S C00G 108.0(3) . . ?
C010 C00S C00G 111.2(4) . . ?
C010 C00S H00S 108.0(3) . . ?
C01K C00S C00G 112.0(4) . . ?
C01K C00S H00S 108.0(3) . . ?
C01K C00S C010 109.4(4) . . ?
C00Z C00T C00N 119.7(4) . . ?
C01N C00T C00N 122.2(4) . . ?
C01N C00T C00Z 118.0(4) . . ?
H00a C00U C00N 109.5 . . ?
H00b C00U C00N 109.5 . . ?
H00b C00U H00a 109.5 . . ?
H00c C00U C00N 109.5 . . ?
H00c C00U H00a 109.5 . . ?
H00c C00U H00b 109.5 . . ?
N009 C00V C006 117.2(4) . . ?
C00P C00V C006 121.0(4) . . ?
C00P C00V N009 121.8(4) . . ?
C014 C00W N00B 107.9(4) . . ?
C018 C00W N00B 132.2(5) . . ?
C018 C00W C014 119.9(5) . . ?
C01X O00X C01U 113.0(6) . . ?
H00Y C00Y N005 119.3(3) . . ?
C01J C00Y N005 121.4(5) . . ?
C01J C00Y H00Y 119.3(3) . . ?
H00Z C00Z C00T 119.7(3) . . ?
C016 C00Z C00T 120.7(5) . . ?
C016 C00Z H00Z 119.7(3) . . ?
H01a C010 C00S 109.2(3) . . ?
H01b C010 C00S 109.2(3) . . ?
H01b C010 H01a 107.9 . . ?
C01L C010 C00S 112.0(4) . . ?
C01L C010 H01a 109.2(3) . . ?
C01L C010 H01b 109.2(3) . . ?
H011 C011 C00P 119.4(3) . . ?
C017 C011 C00P 121.1(5) . . ?
C017 C011 H011 119.4(3) . . ?
H012 C012 C00R 120.4(3) . . ?
C01I C012 C00R 119.2(5) . . ?
C01I C012 H012 120.4(3) . . ?
N00K C013 C00D 115.6(4) . . ?
C01I C013 C00D 120.4(4) . . ?
C01I C013 N00K 124.0(4) . . ?
C00W C014 N00A 107.2(4) . . ?
C01D C014 N00A 130.2(5) . . ?
C01D C014 C00W 122.6(4) . . ?
H01c C015 C00N 109.5 . . ?
H01d C015 C00N 109.5 . . ?
H01d C015 H01c 109.5 . . ?
H01e C015 C00N 109.5 . . ?
H01e C015 H01c 109.5 . . ?
H01e C015 H01d 109.5 . . ?
H016 C016 C00Z 119.0(3) . . ?
C1 C016 C00Z 122.0(5) . . ?
C1 C016 H016 119.0(3) . . ?
C011 C017 C00C 123.7(5) . . ?
H017 C017 C00C 118.2(3) . . ?
H017 C017 C011 118.2(3) . . ?
H018 C018 C00W 121.1(3) . . ?
C01F C018 C00W 117.8(6) . . ?
C01F C018 H018 121.1(4) . . ?
H019 C019 C00O 120.7(3) . . ?
C01B C019 C00O 118.6(5) . . ?
C01B C019 H019 120.7(3) . . ?
H01f C01A N00K 117.6(3) . . ?
C01C C01A N00K 124.9(5) . . ?
C01C C01A H01f 117.6(3) . . ?
C019 C01B C00F 120.6(4) . . ?
H01g C01B C00F 119.7(3) . . ?
H01g C01B C019 119.7(3) . . ?
H01h C01C C01A 120.9(3) . . ?
C01O C01C C01A 118.2(5) . . ?
C01O C01C H01h 120.9(3) . . ?
H01i C01D C014 122.0(3) . . ?
C01M C01D C014 116.0(6) . . ?
C01M C01D H01i 122.0(4) . . ?
H01j C01F C018 119.4(4) . . ?
C01M C01F C018 121.2(5) . . ?
C01M C01F H01j 119.4(3) . . ?
H01k C01G N00A 108.8(3) . . ?
H01l C01G N00A 108.8(3) . . ?
H01l C01G H01k 107.7 . . ?
C01X C01G N00A 113.9(5) . . ?
C01X C01G H01k 108.8(4) . . ?
C01X C01G H01l 108.8(3) . . ?
C013 C01I C012 120.0(5) . . ?
C01O C01I C012 123.0(5) . . ?
C01O C01I C013 116.9(4) . . ?
C00Y C01J C00M 121.1(5) . . ?
H01m C01J C00M 119.5(3) . . ?
H01m C01J C00Y 119.5(3) . . ?
H01n C01K C00S 109.3(3) . . ?
H01o C01K C00S 109.3(2) . . ?
H01o C01K H01n 108.0 . . ?
C01S C01K C00S 111.6(4) . . ?
C01S C01K H01n 109.3(4) . . ?
C01S C01K H01o 109.3(3) . . ?
C010 C01L N00E 109.0(4) . . ?
H01p C01L N00E 109.9(3) . . ?
H01p C01L C010 109.9(3) . . ?
H01q C01L N00E 109.9(3) . . ?
H01q C01L C010 109.9(3) . . ?
H01q C01L H01p 108.3 . . ?
C01F C01M C01D 122.4(5) . . ?
H01r C01M C01D 118.8(4) . . ?
H01r C01M C01F 118.8(3) . . ?
H01s C01N C00T 120.0(3) . . ?
C01T C01N C00T 120.0(5) . . ?
C01T C01N H01s 120.0(3) . . ?
C01I C01O C01C 119.8(5) . . ?
H01t C01O C01C 120.1(3) . . ?
H01t C01O C01I 120.1(3) . . ?
C01K C01S N00E 109.5(4) . . ?
H01u C01S N00E 109.8(3) . . ?
H01u C01S C01K 109.8(4) . . ?
H01v C01S N00E 109.8(3) . . ?
H01v C01S C01K 109.8(3) . . ?
H01v C01S H01u 108.2 . . ?
H01w C01T C01N 119.1(3) . . ?
C1 C01T C01N 121.7(5) . . ?
C1 C01T H01w 119.1(3) . . ?
H C01U O00X 143.1(4) . . ?
Ha C01U O00X 67.5(5) . . ?
Ha C01U H 105.8 . . ?
H01x C01U O00X 109.2(5) . . ?
H01x C01U H 53.6 . . ?
H01x C01U Ha 143.6 . . ?
H01y C01U O00X 109.2(5) . . ?
H01y C01U H 58.8 . . ?
H01y C01U Ha 47.5 . . ?
H01y C01U H01x 107.9 . . ?
C01Z C01U O00X 111.9(6) . . ?
C01Z C01U H 105.0(4) . . ?
C01Z C01U Ha 105.0(7) . . ?
C01Z C01U H01x 109.2(7) . . ?
C01Z C01U H01y 109.2(6) . . ?
O9 C01U O00X 48.0(7) . . ?
O9 C01U H 105.0(6) . . ?
O9 C01U Ha 105.0(11) . . ?
O9 C01U H01x 61.3(8) . . ?
O9 C01U H01y 121.2(10) . . ?
O9 C01U C01Z 129.2(12) . . ?
C01G C01X O00X 103.3(5) . . ?
Hb C01X O00X 79.7(4) . . ?
Hb C01X C01G 106.2(3) . . ?
Hc C01X O00X 146.6(4) . . ?
Hc C01X C01G 106.2(3) . . ?
Hc C01X Hb 106.4 . . ?
H01z C01X O00X 111.1(3) . . ?
H01z C01X C01G 111.1(3) . . ?
H01z C01X Hb 34.6 . . ?
H01z C01X Hc 72.2 . . ?
Hd C01X O00X 111.1(4) . . ?
Hd C01X C01G 111.1(3) . . ?
Hd C01X Hb 136.8 . . ?
Hd C01X Hc 42.7 . . ?
Hd C01X H01z 109.1 . . ?
O9 C01X O00X 42.3(6) . . ?
O9 C01X C01G 124.6(8) . . ?
O9 C01X Hb 106.2(10) . . ?
O9 C01X Hc 106.2(5) . . ?
O9 C01X H01z 121.1(9) . . ?
O9 C01X Hd 69.2(7) . . ?
He C01Y H01 108.7 . . ?
C020 C01Y H01 110.6(5) . . ?
C020 C01Y He 110.6(7) . . ?
C1 C01Y H01 110.6(4) . . ?
C1 C01Y He 110.6(5) . . ?
C1 C01Y C020 105.8(7) . . ?
H1 C01Z C01U 109.5 . . ?
Hf C01Z C01U 109.5 . . ?
Hf C01Z H1 109.5 . . ?
Hg C01Z C01U 109.5 . . ?
Hg C01Z H1 109.5 . . ?
Hg C01Z Hf 109.5 . . ?
C01Y C020 N00E 104.9(7) . . ?
H02a C020 N00E 110.8(3) . . ?
H02a C020 C01Y 110.8(5) . . ?
H02b C020 N00E 110.8(4) . . ?
H02b C020 C01Y 110.8(7) . . ?
H02b C020 H02a 108.8 . . ?
O4 Cl1 O6 108.9(3) . . ?
O3 Cl1 O6 110.3(4) . . ?
O3 Cl1 O4 110.7(4) . . ?
O5 Cl1 O6 109.5(4) . . ?
O5 Cl1 O4 109.2(4) . . ?
O5 Cl1 O3 108.3(4) . . ?
C01T C1 C016 117.5(4) . . ?
C01Y C1 C016 122.1(6) . . ?
C01Y C1 C01T 118.3(5) . . ?
C2 C1 C016 114.2(7) . . ?
C2 C1 C01T 118.6(8) . . ?
C2 C1 C01Y 45.6(5) . . ?
H3a C3 N00E 109.9(6) . . ?
H3b C3 N00E 109.9(6) . . ?
H3b C3 H3a 108.30471076(3) . . ?
C2 C3 N00E 108.9(14) . . ?
C2 C3 H3a 109.9(9) . . ?
C2 C3 H3b 109.9(8) . . ?
C3 C2 C1 96.3(11) . . ?
H2a C2 C1 112.5(7) . . ?
H2a C2 C3 112.5(8) . . ?
H2b C2 C1 112.5(5) . . ?
H2b C2 C3 112.5(9) . . ?
H2b C2 H2a 110.0 . . ?
C01X O9 C01U 111(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
Co01 O004 C00I O008 -1.8(2) . . . . ?
Co01 O004 C00I C00N 176.9(2) . . . . ?
Co01 N005 C006 C00C -178.3(3) . . . . ?
Co01 N005 C006 C00V 3.4(3) . . . . ?
Co01 N005 C00Y C01J 176.7(4) . . . . ?
Co01 N007 C00D C00F -178.0(3) . . . . ?
Co01 N007 C00D C013 2.7(3) . . . . ?
Co01 N007 C00O C019 175.0(4) . . . . ?
Co01 O008 C00I O004 1.8(2) . . . . ?
Co01 O008 C00I C00N -176.9(2) . . . . ?
Co01 N009 C00Q C00H 175.6(4) . . . . ?
Co01 N009 C00V C006 1.2(3) . . . . ?
Co01 N009 C00V C00P -177.4(3) . . . . ?
Co01 N00K C013 C00D -1.1(3) . . . . ?
Co01 N00K C013 C01I 178.1(3) . . . . ?
Co01 N00K C01A C01C -178.3(5) . . . . ?
O004 C00I C00N C00T -57.1(5) . . . . ?
O004 C00I C00N C00U -175.6(4) . . . . ?
O004 C00I C00N C015 64.9(5) . . . . ?
N005 C006 C00C C00M 0.5(5) . . . . ?
N005 C006 C00C C017 -178.0(4) . . . . ?
N005 C006 C00V N009 -3.2(5) . . . . ?
N005 C006 C00V C00P 175.5(4) . . . . ?
N005 C00Y C01J C00M 2.1(6) . . . . ?
C006 C00C C00M C01J 0.8(5) . . . . ?
C006 C00C C017 C011 2.0(5) . . . . ?
C006 C00V N009 C00Q 178.6(4) . . . . ?
C006 C00V C00P C00L -178.3(4) . . . . ?
C006 C00V C00P C011 3.2(5) . . . . ?
N007 C00D C00F C00R -178.7(4) . . . . ?
N007 C00D C00F C01B 3.7(5) . . . . ?
N007 C00D C013 N00K -1.1(4) . . . . ?
N007 C00D C013 C01I 179.7(4) . . . . ?
N007 C00O C019 C01B 0.2(6) . . . . ?
O008 C00I C00N C00T 121.6(4) . . . . ?
O008 C00I C00N C00U 3.1(5) . . . . ?
O008 C00I C00N C015 -116.4(4) . . . . ?
N009 C00Q C00H C00L 2.3(6) . . . . ?
N009 C00V C00P C00L 0.3(5) . . . . ?
N009 C00V C00P C011 -178.2(4) . . . . ?
N00A C00G N00B C00W 1.1(4) . . . . ?
N00A C00G C00S C010 -117.6(5) . . . . ?
N00A C00G C00S C01K 119.6(5) . . . . ?
N00A C014 C00W N00B -0.1(4) . . . . ?
N00A C014 C00W C018 -180.0(4) . . . . ?
N00A C014 C01D C01M -179.4(6) . . . . ?
N00A C01G C01X O00X 68.9(5) . . . . ?
N00A C01G C01X O9 28.3(11) . . . . ?
N00B C00G C00S C010 60.3(5) . . . . ?
N00B C00G C00S C01K -62.5(5) . . . . ?
N00B C00W C014 C01D 179.0(4) . . . . ?
N00B C00W C018 C01F -179.0(5) . . . . ?
C00C C00M C01J C00Y -2.1(6) . . . . ?
C00C C017 C011 C00P -1.7(6) . . . . ?
C00D C00F C00R C012 -3.6(6) . . . . ?
C00D C00F C01B C019 -1.6(5) . . . . ?
C00D C013 N00K C01A -176.5(4) . . . . ?
C00D C013 C01I C012 1.6(6) . . . . ?
C00D C013 C01I C01O 178.1(5) . . . . ?
N00E C01L C010 C00S 57.7(5) . . . . ?
N00E C01S C01K C00S -55.9(5) . . . . ?
N00E C020 C01Y C1 174.2(6) . . . . ?
N00E C3 C2 C1 179.1(10) . . . . ?
C00F C00R C012 C01I 5.5(6) . . . . ?
C00F C01B C019 C00O -0.1(5) . . . . ?
C00G C00S C010 C01L 178.5(4) . . . . ?
C00G C00S C01K C01S 179.4(4) . . . . ?
C00H C00L C00P C00V 0.8(5) . . . . ?
C00H C00L C00P C011 179.2(4) . . . . ?
C00I C00N C00T C00Z -53.6(5) . . . . ?
C00I C00N C00T C01N 122.9(5) . . . . ?
N00K C013 C01I C012 -177.5(5) . . . . ?
N00K C013 C01I C01O -1.1(6) . . . . ?
N00K C01A C01C C01O 2.9(7) . . . . ?
C00L C00P C011 C017 -179.3(5) . . . . ?
C00N C00T C00Z C016 175.7(5) . . . . ?
C00N C00T C01N C01T -174.7(5) . . . . ?
C00R C012 C01I C013 -4.5(7) . . . . ?
C00R C012 C01I C01O 179.3(5) . . . . ?
C00T C00Z C016 C1 -0.8(8) . . . . ?
C00T C01N C01T C1 -1.2(8) . . . . ?
C00W C014 C01D C01M 1.7(5) . . . . ?
C00W C018 C01F C01M -1.8(6) . . . . ?
O00X C01U O9 C01X -49.5(10) . . . . ?
O00X C01X O9 C01U 52.8(12) . . . . ?
C00Z C016 C1 C01T 1.5(8) . . . . ?
C00Z C016 C1 C01Y -161.4(7) . . . . ?
C00Z C016 C1 C2 147.2(8) . . . . ?
C012 C01I C01O C01C 176.6(6) . . . . ?
C013 C01I C01O C01C 0.2(5) . . . . ?
C014 C01D C01M C01F -2.7(6) . . . . ?
C016 C1 C01T C01N -0.5(8) . . . . ?
C016 C1 C01Y C020 -69.7(8) . . . . ?
C016 C1 C2 C3 88.9(10) . . . . ?
C018 C01F C01M C01D 2.9(6) . . . . ?
C01A C01C C01O C01I -1.0(6) . . . . ?
C01G C01X O9 C01U 122.8(9) . . . . ?
C01N C01T C1 C01Y 163.1(8) . . . . ?
C01N C01T C1 C2 -144.6(8) . . . . ?
C01T C1 C01Y C020 127.5(9) . . . . ?
C01T C1 C2 C3 -125.9(10) . . . . ?
C01Y C1 C2 C3 -23.1(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.179 0.257 0.038 238.2 80.0 '1 dmf,2 CH3OH'
2 -0.321 0.743 0.538 238.2 80.7 '1 dmf,2 CH3OH'
3 0.210 0.751 0.676 10.9 0.0 ?
4 0.710 0.249 0.176 10.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.199
_oxdiff_exptl_absorpt_empirical_full_min 0.741
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C01Y C020 1 1.4300 0.0200 -0.0279
C020 N00E 1 1.6400 0.0200 0.0226

