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

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

data_complex_1
_database_code_depnum_ccdc_archive 'CCDC 959073'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H88 Cl4 Co3 N16 O8'
_chemical_formula_weight         1672.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6622(3)
_cell_length_b                   15.0595(3)
_cell_length_c                   19.7854(5)
_cell_angle_alpha                92.9070(10)
_cell_angle_beta                 102.128(2)
_cell_angle_gamma                114.9770(10)
_cell_volume                     3823.54(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             1738
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.850
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8285
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            66988
_diffrn_reflns_av_unetI/netI     0.1748
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.669
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19047
_reflns_number_gt                9237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1102P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19047
_refine_ls_number_parameters     976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1802
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.1893
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.18227(6) 0.18940(5) 0.14674(4) 0.01837(18) Uani 1 1 d . . . . .
Co2 Co 0.06808(6) 0.09323(5) 0.28542(4) 0.01997(19) Uani 1 1 d . . . . .
Co3 Co 0.25528(6) 0.04002(5) 0.36057(4) 0.01860(18) Uani 1 1 d . . . . .
O1 O 0.1010(3) 0.1928(2) 0.21561(18) 0.0195(8) Uani 1 1 d . . . . .
O2 O 0.3214(3) 0.2034(2) 0.15296(18) 0.0199(8) Uani 1 1 d . . . . .
O3 O 0.1195(3) 0.0383(3) 0.13466(19) 0.0248(9) Uani 1 1 d . . . . .
O4 O 0.1255(3) 0.0025(3) 0.2426(2) 0.0263(9) Uani 1 1 d . . . . .
O5 O 0.2130(3) 0.1512(2) 0.34882(19) 0.0225(9) Uani 1 1 d . . . . .
O6 O 0.2747(3) -0.0767(3) 0.33144(19) 0.0221(8) Uani 1 1 d . . . . .
O7 O 0.0013(3) -0.0078(3) 0.34557(19) 0.0266(9) Uani 1 1 d . . . . .
O8 O 0.1293(3) -0.0456(3) 0.3963(2) 0.0256(9) Uani 1 1 d . . . . .
N1 N -0.0809(3) 0.0314(3) 0.2145(2) 0.0205(10) Uani 1 1 d . . . . .
N2 N -0.1194(3) 0.0816(3) 0.1737(2) 0.0182(10) Uani 1 1 d . . . . .
N3 N -0.2075(4) 0.0276(3) 0.1250(2) 0.0220(10) Uani 1 1 d . . . . .
N4 N 0.3530(3) 0.0760(3) 0.0500(2) 0.0227(10) Uani 1 1 d . . . . .
N5 N 0.4432(3) 0.1476(3) 0.0868(2) 0.0211(10) Uani 1 1 d . . . . .
N6 N 0.5194(3) 0.1220(3) 0.1108(2) 0.0225(10) Uani 1 1 d . . . . .
N7 N 0.2445(3) 0.3556(3) 0.1574(2) 0.0202(10) Uani 1 1 d . . . . .
N8 N 0.1212(4) 0.1990(3) 0.0423(2) 0.0240(11) Uani 1 1 d . . . . .
N9 N 0.1060(4) 0.3085(3) 0.4537(2) 0.0256(11) Uani 1 1 d . . . . .
N10 N 0.1285(3) 0.2688(3) 0.4013(2) 0.0213(10) Uani 1 1 d . . . . .
N11 N 0.0490(3) 0.1960(3) 0.3549(2) 0.0220(10) Uani 1 1 d . . . . .
N12 N 0.2111(4) -0.3173(3) 0.3101(3) 0.0339(13) Uani 1 1 d . . . . .
N13 N 0.2975(3) -0.2479(3) 0.3536(2) 0.0211(10) Uani 1 1 d . . . . .
N14 N 0.3136(3) -0.2583(3) 0.4201(2) 0.0226(10) Uani 1 1 d . . . . .
N15 N 0.4063(3) 0.1397(3) 0.3409(2) 0.0178(10) Uani 1 1 d . . . . .
N16 N 0.3481(3) 0.0876(3) 0.4679(2) 0.0220(10) Uani 1 1 d . . . . .
C1 C 0.0402(4) 0.2379(4) 0.1977(3) 0.0198(12) Uani 1 1 d . . . . .
C2 C -0.0685(4) 0.1879(4) 0.1787(3) 0.0185(11) Uani 1 1 d . . . . .
C3 C -0.1300(4) 0.2360(4) 0.1580(3) 0.0210(12) Uani 1 1 d . . . . .
H3B H -0.203653 0.199698 0.146016 0.025 Uiso 1 1 calc R U . . .
C4 C -0.0845(4) 0.3363(4) 0.1548(3) 0.0230(12) Uani 1 1 d . . . . .
C5 C 0.0234(4) 0.3872(4) 0.1725(3) 0.0228(12) Uani 1 1 d . . . . .
H5A H 0.055592 0.456148 0.170348 0.027 Uiso 1 1 calc R U . . .
C6 C 0.0851(4) 0.3401(4) 0.1933(3) 0.0182(11) Uani 1 1 d . . . . .
C7 C 0.2020(4) 0.3931(4) 0.2094(3) 0.0217(12) Uani 1 1 d . . . . .
H7A H 0.231809 0.384323 0.256931 0.026 Uiso 1 1 calc R U . . .
H7B H 0.224151 0.464996 0.209361 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3600(4) 0.4042(4) 0.1846(3) 0.0190(11) Uani 1 1 d . . . . .
H8A H 0.377719 0.389632 0.232533 0.023 Uiso 1 1 calc R U . . .
H8B H 0.385226 0.476933 0.188057 0.023 Uiso 1 1 calc R U . . .
C9 C 0.4169(4) 0.3730(4) 0.1412(3) 0.0199(12) Uani 1 1 d . . . . .
C10 C 0.4968(4) 0.4420(4) 0.1169(3) 0.0240(13) Uani 1 1 d . . . . .
H10A H 0.509434 0.509567 0.123562 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5583(4) 0.4170(4) 0.0837(3) 0.0240(13) Uani 1 1 d . . . . .
C12 C 0.5389(4) 0.3195(4) 0.0747(3) 0.0242(13) Uani 1 1 d . . . . .
H12B H 0.580630 0.300172 0.052562 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4601(4) 0.2490(4) 0.0972(3) 0.0209(12) Uani 1 1 d . . . . .
C14 C 0.3957(4) 0.2720(4) 0.1309(3) 0.0188(11) Uani 1 1 d . . . . .
C15 C -0.1511(4) -0.0651(4) 0.1901(3) 0.0212(12) Uani 1 1 d . . . . .
C16 C -0.1547(5) -0.1527(4) 0.2125(3) 0.0341(15) Uani 1 1 d . . . . .
H16A H -0.103370 -0.152566 0.250918 0.041 Uiso 1 1 calc R U . . .
C17 C -0.2374(5) -0.2398(4) 0.1753(3) 0.0387(16) Uani 1 1 d . . . . .
H17A H -0.241886 -0.301329 0.187816 0.046 Uiso 1 1 calc R U . . .
C18 C -0.3142(5) -0.2402(4) 0.1202(3) 0.0295(14) Uani 1 1 d . . . . .
H18A H -0.369886 -0.302115 0.096990 0.035 Uiso 1 1 calc R U . . .
C19 C -0.3128(4) -0.1567(4) 0.0985(3) 0.0243(13) Uani 1 1 d . . . . .
H19A H -0.365215 -0.157946 0.060370 0.029 Uiso 1 1 calc R U . . .
C20 C -0.2287(4) -0.0669(4) 0.1356(3) 0.0189(12) Uani 1 1 d . . . . .
C21 C -0.1504(5) 0.3891(4) 0.1313(3) 0.0300(14) Uani 1 1 d . . . . .
H21A H -0.222822 0.346407 0.130820 0.045 Uiso 1 1 calc R U . . .
H21B H -0.146380 0.404348 0.084147 0.045 Uiso 1 1 calc R U . . .
H21C H -0.124648 0.450880 0.163738 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6459(5) 0.4960(4) 0.0581(4) 0.0359(15) Uani 1 1 d . . . . .
H22A H 0.671674 0.463304 0.028014 0.054 Uiso 1 1 calc R U . . .
H22B H 0.702923 0.538295 0.098420 0.054 Uiso 1 1 calc R U . . .
H22C H 0.618938 0.536722 0.031405 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3702(4) -0.0056(4) 0.0501(3) 0.0198(12) Uani 1 1 d . . . . .
C24 C 0.3027(5) -0.1051(4) 0.0191(3) 0.0271(13) Uani 1 1 d . . . . .
H24A H 0.232882 -0.124917 -0.006458 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3439(5) -0.1707(4) 0.0282(3) 0.0269(13) Uani 1 1 d . . . . .
H25A H 0.301413 -0.238195 0.007799 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4473(5) -0.1428(4) 0.0667(3) 0.0289(14) Uani 1 1 d . . . . .
H26A H 0.471299 -0.192151 0.072200 0.035 Uiso 1 1 calc R U . . .
C27 C 0.5136(5) -0.0467(4) 0.0961(3) 0.0301(14) Uani 1 1 d . . . . .
H27A H 0.583430 -0.027933 0.121134 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4732(4) 0.0236(4) 0.0876(3) 0.0212(12) Uani 1 1 d . . . . .
C29 C 0.2117(4) 0.3793(4) 0.0866(3) 0.0197(12) Uani 1 1 d . . . . .
H29A H 0.266589 0.442801 0.080502 0.024 Uiso 1 1 calc R U . . .
H29B H 0.147258 0.387339 0.082919 0.024 Uiso 1 1 calc R U . . .
C30 C 0.1924(5) 0.2985(4) 0.0296(3) 0.0303(14) Uani 1 1 d . . . . .
H30A H 0.161384 0.311365 -0.016090 0.036 Uiso 1 1 calc R U . . .
H30B H 0.259540 0.299100 0.027405 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1311(5) 0.1259(5) -0.0052(3) 0.0360(15) Uani 1 1 d . . . . .
H31A H 0.114600 0.137583 -0.053601 0.054 Uiso 1 1 calc R U . . .
H31B H 0.082745 0.058604 -0.001328 0.054 Uiso 1 1 calc R U . . .
H31C H 0.202534 0.133351 0.007792 0.054 Uiso 1 1 calc R U . . .
C32 C 0.0137(5) 0.1856(5) 0.0255(3) 0.0391(16) Uani 1 1 d . . . . .
H32A H -0.006285 0.195038 -0.023083 0.059 Uiso 1 1 calc R U . . .
H32B H 0.007937 0.234272 0.056929 0.059 Uiso 1 1 calc R U . . .
H32C H -0.032488 0.118461 0.031309 0.059 Uiso 1 1 calc R U . . .
C33 C 0.1344(4) -0.0102(4) 0.1819(3) 0.0214(12) Uani 1 1 d . . . . .
C34 C 0.1647(6) -0.0885(5) 0.1617(4) 0.054(2) Uani 1 1 d . . . . .
H34A H 0.214260 -0.092573 0.201712 0.080 Uiso 1 1 calc R U . . .
H34B H 0.197032 -0.071898 0.122591 0.080 Uiso 1 1 calc R U . . .
H34C H 0.102599 -0.152464 0.147509 0.080 Uiso 1 1 calc R U . . .
C35 C 0.2708(4) 0.2482(4) 0.3671(3) 0.0200(12) Uani 1 1 d . . . . .
C36 C 0.2324(4) 0.3104(4) 0.3937(3) 0.0214(12) Uani 1 1 d . . . . .
C37 C 0.2927(4) 0.4128(4) 0.4127(3) 0.0241(13) Uani 1 1 d . . . . .
H37A H 0.264568 0.452504 0.430654 0.029 Uiso 1 1 calc R U . . .
C38 C 0.3941(5) 0.4568(4) 0.4052(3) 0.0259(13) Uani 1 1 d . . . . .
C39 C 0.4319(4) 0.3948(4) 0.3783(3) 0.0238(13) Uani 1 1 d . . . . .
H39A H 0.501320 0.423931 0.373779 0.029 Uiso 1 1 calc R U . . .
C40 C 0.3727(4) 0.2927(4) 0.3580(3) 0.0203(12) Uani 1 1 d . . . . .
C41 C 0.4094(4) 0.2329(4) 0.3179(3) 0.0209(12) Uani 1 1 d . . . . .
H41A H 0.367457 0.216054 0.268734 0.025 Uiso 1 1 calc R U . . .
H41B H 0.482225 0.276461 0.317819 0.025 Uiso 1 1 calc R U . . .
C42 C 0.4245(4) 0.0877(4) 0.2817(3) 0.0214(12) Uani 1 1 d . . . . .
H42A H 0.488607 0.134581 0.270162 0.026 Uiso 1 1 calc R U . . .
H42B H 0.365868 0.070476 0.239921 0.026 Uiso 1 1 calc R U . . .
C43 C 0.4350(4) -0.0052(4) 0.2962(3) 0.0194(12) Uani 1 1 d . . . . .
C44 C 0.5162(4) -0.0191(4) 0.2816(3) 0.0195(12) Uani 1 1 d . . . . .
H44A H 0.566382 0.033108 0.265119 0.023 Uiso 1 1 calc R U . . .
C45 C 0.5298(4) -0.1040(4) 0.2892(3) 0.0243(13) Uani 1 1 d . . . . .
C46 C 0.4546(4) -0.1792(4) 0.3135(3) 0.0233(12) Uani 1 1 d . . . . .
H46A H 0.460209 -0.239001 0.319745 0.028 Uiso 1 1 calc R U . . .
C47 C 0.3722(4) -0.1673(4) 0.3284(3) 0.0214(12) Uani 1 1 d . . . . .
C48 C 0.3567(4) -0.0822(4) 0.3197(3) 0.0187(12) Uani 1 1 d . . . . .
C49 C 0.0011(4) 0.2547(4) 0.4406(3) 0.0245(13) Uani 1 1 d . . . . .
C50 C -0.0678(5) 0.2630(4) 0.4773(3) 0.0289(14) Uani 1 1 d . . . . .
H50A H -0.044649 0.311683 0.517472 0.035 Uiso 1 1 calc R U . . .
C51 C -0.1694(5) 0.1976(4) 0.4521(3) 0.0316(15) Uani 1 1 d . . . . .
H51A H -0.218446 0.200456 0.475645 0.038 Uiso 1 1 calc R U . . .
C52 C -0.2051(5) 0.1252(4) 0.3922(3) 0.0312(14) Uani 1 1 d . . . . .
H52A H -0.277094 0.080733 0.377326 0.037 Uiso 1 1 calc R U . . .
C53 C -0.1394(5) 0.1168(5) 0.3545(3) 0.0310(14) Uani 1 1 d . . . . .
H53A H -0.163960 0.067964 0.314206 0.037 Uiso 1 1 calc R U . . .
C54 C -0.0333(4) 0.1854(4) 0.3793(3) 0.0238(13) Uani 1 1 d . . . . .
C55 C 0.4601(5) 0.5670(4) 0.4249(4) 0.0374(16) Uani 1 1 d . . . . .
H55A H 0.431625 0.594228 0.456519 0.056 Uiso 1 1 calc R U . . .
H55B H 0.460211 0.598183 0.382639 0.056 Uiso 1 1 calc R U . . .
H55C H 0.531469 0.580464 0.448537 0.056 Uiso 1 1 calc R U . . .
C56 C 0.6171(5) -0.1186(4) 0.2701(3) 0.0337(15) Uani 1 1 d . . . . .
H56A H 0.649686 -0.068596 0.241759 0.051 Uiso 1 1 calc R U . . .
H56B H 0.589444 -0.184998 0.243132 0.051 Uiso 1 1 calc R U . . .
H56C H 0.669036 -0.111798 0.312811 0.051 Uiso 1 1 calc R U . . .
C57 C 0.1657(5) -0.3786(4) 0.3541(3) 0.0278(14) Uani 1 1 d . . . . .
C58 C 0.0713(5) -0.4657(5) 0.3393(3) 0.0421(17) Uani 1 1 d . . . . .
H58A H 0.026949 -0.490573 0.293278 0.051 Uiso 1 1 calc R U . . .
C59 C 0.0470(5) -0.5127(4) 0.3953(3) 0.0363(16) Uani 1 1 d . . . . .
H59A H -0.016430 -0.571395 0.387721 0.044 Uiso 1 1 calc R U . . .
C60 C 0.1122(5) -0.4771(4) 0.4629(3) 0.0268(13) Uani 1 1 d . . . . .
H60A H 0.092038 -0.512798 0.499731 0.032 Uiso 1 1 calc R U . . .
C61 C 0.2028(5) -0.3939(4) 0.4778(3) 0.0278(13) Uani 1 1 d . . . . .
H61A H 0.246682 -0.370254 0.524037 0.033 Uiso 1 1 calc R U . . .
C62 C 0.2297(4) -0.3431(4) 0.4211(3) 0.0204(12) Uani 1 1 d . . . . .
C63 C 0.4876(4) 0.1614(4) 0.4070(3) 0.0247(13) Uani 1 1 d . . . . .
H63A H 0.550481 0.222536 0.407101 0.030 Uiso 1 1 calc R U . . .
H63B H 0.507227 0.106075 0.410328 0.030 Uiso 1 1 calc R U . . .
C64 C 0.4469(4) 0.1747(4) 0.4697(3) 0.0253(13) Uani 1 1 d . . . . .
H64A H 0.499342 0.183853 0.513480 0.030 Uiso 1 1 calc R U . . .
H64B H 0.435441 0.234971 0.469319 0.030 Uiso 1 1 calc R U . . .
C65 C 0.2945(5) 0.1134(5) 0.5149(3) 0.0325(15) Uani 1 1 d . . . . .
H65A H 0.339767 0.135522 0.562599 0.049 Uiso 1 1 calc R U . . .
H65B H 0.229995 0.055026 0.514329 0.049 Uiso 1 1 calc R U . . .
H65C H 0.278148 0.166809 0.499058 0.049 Uiso 1 1 calc R U . . .
C66 C 0.3696(5) 0.0052(4) 0.4928(3) 0.0294(14) Uani 1 1 d . . . . .
H66A H 0.406677 0.023943 0.542535 0.044 Uiso 1 1 calc R U . . .
H66B H 0.412637 -0.008174 0.465842 0.044 Uiso 1 1 calc R U . . .
H66C H 0.303811 -0.054516 0.486447 0.044 Uiso 1 1 calc R U . . .
C67 C 0.0401(5) -0.0484(4) 0.3883(3) 0.0248(13) Uani 1 1 d . . . . .
C68 C -0.0241(5) -0.1044(5) 0.4365(4) 0.0469(19) Uani 1 1 d . . . . .
H68A H -0.082179 -0.087523 0.434478 0.070 Uiso 1 1 calc R U . . .
H68B H 0.019657 -0.086112 0.484556 0.070 Uiso 1 1 calc R U . . .
H68C H -0.051435 -0.175918 0.421577 0.070 Uiso 1 1 calc R U . . .
C1S C 0.2328(7) -0.3052(6) 0.1447(4) 0.068(3) Uani 1 1 d . . . . .
H1SA H 0.209438 -0.311190 0.188442 0.081 Uiso 1 1 calc R U . . .
H1SB H 0.262744 -0.234354 0.139187 0.081 Uiso 1 1 calc R U . . .
Cl1S Cl 0.3281(2) -0.34807(14) 0.15020(11) 0.0808(8) Uani 1 1 d . . . . .
Cl2S Cl 0.1256(2) -0.3747(2) 0.07298(14) 0.1162(12) Uani 1 1 d . . . . .
C2S C 1.0355(6) 0.7592(6) 0.2718(6) 0.084(3) Uani 1 1 d . . . . .
H2SA H 1.106634 0.770172 0.296035 0.101 Uiso 1 1 calc R U . . .
H2SB H 1.035896 0.824320 0.266513 0.101 Uiso 1 1 calc R U . . .
Cl3S Cl 0.9506(2) 0.6967(2) 0.31667(17) 0.1011(9) Uani 1 1 d . . . . .
Cl4S Cl 0.9892(3) 0.6771(2) 0.18121(18) 0.1217(11) Uani 1 1 d . . . . .
C3S C 0.6906(9) 0.6831(7) 0.3492(6) 0.108(4) Uani 1 1 d . . . . .
H3SA H 0.699549 0.727938 0.390367 0.163 Uiso 1 1 calc R U . . .
H3SB H 0.617915 0.653462 0.321790 0.163 Uiso 1 1 calc R U . . .
H3SC H 0.735892 0.720482 0.320342 0.163 Uiso 1 1 calc R U . . .
C4S C 0.7210(6) 0.5966(6) 0.3742(5) 0.068(3) Uani 1 1 d . . . . .
H4SA H 0.797009 0.623530 0.394439 0.081 Uiso 1 1 calc R U . . .
H4SB H 0.684603 0.565285 0.409708 0.081 Uiso 1 1 calc R U . . .
C5S C 0.6858(6) 0.5207(6) 0.3072(4) 0.056(2) Uani 1 1 d . . . . .
H5SA H 0.720172 0.553650 0.271312 0.067 Uiso 1 1 calc R U . . .
H5SB H 0.609546 0.493351 0.288015 0.067 Uiso 1 1 calc R U . . .
C6S C 0.7155(6) 0.4361(5) 0.3258(4) 0.054(2) Uani 1 1 d . . . . .
H6SA H 0.791615 0.464559 0.345991 0.065 Uiso 1 1 calc R U . . .
H6SB H 0.680782 0.403871 0.361816 0.065 Uiso 1 1 calc R U . . .
C7S C 0.6843(7) 0.3587(6) 0.2623(4) 0.059(2) Uani 1 1 d . . . . .
H7SA H 0.607590 0.326457 0.244327 0.071 Uiso 1 1 calc R U . . .
H7SB H 0.714605 0.391639 0.224911 0.071 Uiso 1 1 calc R U . . .
C8S C 0.7200(6) 0.2822(6) 0.2793(4) 0.057(2) Uani 1 1 d . . . . .
H8SA H 0.696529 0.232439 0.237621 0.085 Uiso 1 1 calc R U . . .
H8SB H 0.690964 0.250107 0.316795 0.085 Uiso 1 1 calc R U . . .
H8SC H 0.796174 0.313398 0.294765 0.085 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
Co1 O2 1.937(4) . ?
Co1 O1 2.002(4) . ?
Co1 O3 2.041(4) . ?
Co1 N8 2.110(4) . ?
Co1 N7 2.253(4) . ?
Co2 O5 2.013(4) . ?
Co2 O7 2.026(4) . ?
Co2 O1 2.066(3) . ?
Co2 O4 2.109(4) . ?
Co2 N1 2.114(4) . ?
Co2 N11 2.162(5) . ?
Co3 O6 1.972(4) . ?
Co3 O5 2.024(3) . ?
Co3 O8 2.051(4) . ?
Co3 N16 2.164(4) . ?
Co3 N15 2.219(4) . ?
O1 C1 1.336(6) . ?
O2 C14 1.319(6) . ?
O3 C33 1.254(6) . ?
O4 C33 1.248(6) . ?
O5 C35 1.325(6) . ?
O6 C48 1.306(6) . ?
O7 C67 1.247(6) . ?
O8 C67 1.266(7) . ?
N1 N2 1.333(6) . ?
N1 C15 1.364(6) . ?
N2 N3 1.330(6) . ?
N2 C2 1.440(6) . ?
N3 C20 1.361(6) . ?
N4 N5 1.323(6) . ?
N4 C23 1.355(7) . ?
N5 N6 1.335(6) . ?
N5 C13 1.437(6) . ?
N6 C28 1.348(7) . ?
N7 C8 1.491(7) . ?
N7 C29 1.495(6) . ?
N7 C7 1.508(6) . ?
N8 C32 1.462(7) . ?
N8 C31 1.485(7) . ?
N8 C30 1.493(7) . ?
N9 N10 1.338(6) . ?
N9 C49 1.360(7) . ?
N10 N11 1.331(6) . ?
N10 C36 1.426(7) . ?
N11 C54 1.342(7) . ?
N12 N13 1.331(6) . ?
N12 C57 1.363(7) . ?
N13 N14 1.317(6) . ?
N13 C47 1.445(7) . ?
N14 C62 1.352(7) . ?
N15 C41 1.482(6) . ?
N15 C63 1.488(7) . ?
N15 C42 1.507(7) . ?
N16 C65 1.468(7) . ?
N16 C64 1.480(7) . ?
N16 C66 1.487(7) . ?
C1 C2 1.398(7) . ?
C1 C6 1.412(7) . ?
C2 C3 1.389(7) . ?
C3 C4 1.381(7) . ?
C3 H3B 0.9500 . ?
C4 C5 1.389(8) . ?
C4 C21 1.510(7) . ?
C5 C6 1.380(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.505(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.499(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.393(7) . ?
C9 C14 1.413(7) . ?
C10 C11 1.377(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.367(7) . ?
C11 C22 1.539(7) . ?
C12 C13 1.374(7) . ?
C12 H12B 0.9500 . ?
C13 C14 1.404(7) . ?
C15 C20 1.384(7) . ?
C15 C16 1.397(7) . ?
C16 C17 1.385(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.390(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.343(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.414(7) . ?
C19 H19A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.400(8) . ?
C23 C24 1.415(7) . ?
C24 C25 1.360(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.413(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.366(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.415(8) . ?
C27 H27A 0.9500 . ?
C29 C30 1.507(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.488(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.411(7) . ?
C35 C36 1.411(7) . ?
C36 C37 1.397(7) . ?
C37 C38 1.393(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.405(8) . ?
C38 C55 1.504(7) . ?
C39 C40 1.394(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.499(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.506(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.377(7) . ?
C43 C48 1.426(7) . ?
C44 C45 1.385(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.397(7) . ?
C45 C56 1.505(8) . ?
C46 C47 1.381(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.406(7) . ?
C49 C50 1.402(8) . ?
C49 C54 1.409(8) . ?
C50 C51 1.355(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.411(8) . ?
C51 H51A 0.9500 . ?
C52 C53 1.376(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.414(8) . ?
C53 H53A 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.381(8) . ?
C57 C58 1.407(8) . ?
C58 C59 1.374(8) . ?
C58 H58A 0.9500 . ?
C59 C60 1.397(8) . ?
C59 H59A 0.9500 . ?
C60 C61 1.347(8) . ?
C60 H60A 0.9500 . ?
C61 C62 1.421(8) . ?
C61 H61A 0.9500 . ?
C63 C64 1.524(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.516(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C1S Cl2S 1.761(9) . ?
C1S Cl1S 1.757(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S Cl3S 1.669(9) . ?
C2S Cl4S 1.938(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.614(13) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S C5S 1.545(10) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.549(10) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.520(10) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.479(10) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 135.38(15) . . ?
O2 Co1 O3 92.93(15) . . ?
O1 Co1 O3 91.51(14) . . ?
O2 Co1 N8 106.59(17) . . ?
O1 Co1 N8 116.93(16) . . ?
O3 Co1 N8 96.61(16) . . ?
O2 Co1 N7 89.41(15) . . ?
O1 Co1 N7 87.63(15) . . ?
O3 Co1 N7 177.39(16) . . ?
N8 Co1 N7 81.61(16) . . ?
O5 Co2 O7 95.90(15) . . ?
O5 Co2 O1 96.45(14) . . ?
O7 Co2 O1 166.46(15) . . ?
O5 Co2 O4 80.12(15) . . ?
O7 Co2 O4 91.95(15) . . ?
O1 Co2 O4 95.63(14) . . ?
O5 Co2 N1 177.02(16) . . ?
O7 Co2 N1 85.95(16) . . ?
O1 Co2 N1 81.96(15) . . ?
O4 Co2 N1 97.50(16) . . ?
O5 Co2 N11 83.44(16) . . ?
O7 Co2 N11 84.99(16) . . ?
O1 Co2 N11 90.90(15) . . ?
O4 Co2 N11 162.89(16) . . ?
N1 Co2 N11 99.07(17) . . ?
O6 Co3 O5 157.15(15) . . ?
O6 Co3 O8 91.77(15) . . ?
O5 Co3 O8 93.90(15) . . ?
O6 Co3 N16 102.52(16) . . ?
O5 Co3 N16 99.73(16) . . ?
O8 Co3 N16 88.69(16) . . ?
O6 Co3 N15 90.28(15) . . ?
O5 Co3 N15 87.86(15) . . ?
O8 Co3 N15 170.27(16) . . ?
N16 Co3 N15 81.58(16) . . ?
C1 O1 Co1 114.2(3) . . ?
C1 O1 Co2 119.4(3) . . ?
Co1 O1 Co2 122.49(17) . . ?
C14 O2 Co1 127.6(3) . . ?
C33 O3 Co1 124.6(3) . . ?
C33 O4 Co2 129.5(3) . . ?
C35 O5 Co2 122.0(3) . . ?
C35 O5 Co3 129.2(3) . . ?
Co2 O5 Co3 107.86(16) . . ?
C48 O6 Co3 130.2(3) . . ?
C67 O7 Co2 130.0(4) . . ?
C67 O8 Co3 131.9(3) . . ?
N2 N1 C15 103.3(4) . . ?
N2 N1 Co2 125.0(3) . . ?
C15 N1 Co2 130.8(4) . . ?
N3 N2 N1 116.2(4) . . ?
N3 N2 C2 120.5(4) . . ?
N1 N2 C2 123.3(4) . . ?
N2 N3 C20 103.0(4) . . ?
N5 N4 C23 103.3(4) . . ?
N4 N5 N6 116.9(4) . . ?
N4 N5 C13 121.6(4) . . ?
N6 N5 C13 121.4(4) . . ?
N5 N6 C28 102.4(4) . . ?
C8 N7 C29 111.5(4) . . ?
C8 N7 C7 106.7(4) . . ?
C29 N7 C7 110.5(4) . . ?
C8 N7 Co1 110.3(3) . . ?
C29 N7 Co1 107.1(3) . . ?
C7 N7 Co1 110.7(3) . . ?
C32 N8 C31 110.0(5) . . ?
C32 N8 C30 110.5(5) . . ?
C31 N8 C30 105.5(4) . . ?
C32 N8 Co1 115.4(4) . . ?
C31 N8 Co1 108.8(3) . . ?
C30 N8 Co1 106.0(3) . . ?
N10 N9 C49 102.6(4) . . ?
N11 N10 N9 116.9(4) . . ?
N11 N10 C36 123.0(4) . . ?
N9 N10 C36 119.9(4) . . ?
N10 N11 C54 103.2(4) . . ?
N10 N11 Co2 123.0(3) . . ?
C54 N11 Co2 130.2(4) . . ?
N13 N12 C57 102.4(4) . . ?
N14 N13 N12 116.9(4) . . ?
N14 N13 C47 121.6(4) . . ?
N12 N13 C47 121.4(4) . . ?
N13 N14 C62 103.1(4) . . ?
C41 N15 C63 110.7(4) . . ?
C41 N15 C42 105.4(4) . . ?
C63 N15 C42 111.5(4) . . ?
C41 N15 Co3 113.7(3) . . ?
C63 N15 Co3 106.8(3) . . ?
C42 N15 Co3 108.7(3) . . ?
C65 N16 C64 109.8(4) . . ?
C65 N16 C66 107.8(4) . . ?
C64 N16 C66 110.0(4) . . ?
C65 N16 Co3 112.3(3) . . ?
C64 N16 Co3 108.1(3) . . ?
C66 N16 Co3 108.8(3) . . ?
O1 C1 C2 123.4(5) . . ?
O1 C1 C6 120.0(5) . . ?
C2 C1 C6 116.5(5) . . ?
C3 C2 C1 122.2(5) . . ?
C3 C2 N2 118.0(5) . . ?
C1 C2 N2 119.5(4) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C3 C4 C5 118.4(5) . . ?
C3 C4 C21 120.9(5) . . ?
C5 C4 C21 120.7(5) . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 120.8(5) . . ?
C5 C6 C7 122.3(5) . . ?
C1 C6 C7 116.9(5) . . ?
C6 C7 N7 112.4(4) . . ?
C6 C7 H7A 109.1 . . ?
N7 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
N7 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N7 C8 C9 114.9(4) . . ?
N7 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N7 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C14 119.4(5) . . ?
C10 C9 C8 121.7(5) . . ?
C14 C9 C8 118.6(5) . . ?
C11 C10 C9 123.1(5) . . ?
C11 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
C12 C11 C10 117.5(5) . . ?
C12 C11 C22 121.3(5) . . ?
C10 C11 C22 121.2(5) . . ?
C11 C12 C13 121.2(5) . . ?
C11 C12 H12B 119.4 . . ?
C13 C12 H12B 119.4 . . ?
C12 C13 C14 122.7(5) . . ?
C12 C13 N5 119.0(5) . . ?
C14 C13 N5 118.3(5) . . ?
O2 C14 C13 121.8(5) . . ?
O2 C14 C9 122.1(5) . . ?
C13 C14 C9 116.1(5) . . ?
N1 C15 C20 108.3(4) . . ?
N1 C15 C16 130.7(5) . . ?
C20 C15 C16 121.0(5) . . ?
C17 C16 C15 116.0(6) . . ?
C17 C16 H16A 122.0 . . ?
C15 C16 H16A 122.0 . . ?
C16 C17 C18 122.2(6) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C19 C18 C17 122.7(5) . . ?
C19 C18 H18A 118.7 . . ?
C17 C18 H18A 118.7 . . ?
C18 C19 C20 116.1(5) . . ?
C18 C19 H19A 122.0 . . ?
C20 C19 H19A 122.0 . . ?
N3 C20 C15 109.2(5) . . ?
N3 C20 C19 128.8(5) . . ?
C15 C20 C19 122.0(5) . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C28 108.0(5) . . ?
N4 C23 C24 130.0(5) . . ?
C28 C23 C24 122.0(5) . . ?
C25 C24 C23 115.9(5) . . ?
C25 C24 H24A 122.1 . . ?
C23 C24 H24A 122.1 . . ?
C24 C25 C26 122.8(5) . . ?
C24 C25 H25A 118.6 . . ?
C26 C25 H25A 118.6 . . ?
C27 C26 C25 121.8(5) . . ?
C27 C26 H26A 119.1 . . ?
C25 C26 H26A 119.1 . . ?
C26 C27 C28 116.8(6) . . ?
C26 C27 H27A 121.6 . . ?
C28 C27 H27A 121.6 . . ?
N6 C28 C23 109.4(5) . . ?
N6 C28 C27 130.0(5) . . ?
C23 C28 C27 120.6(5) . . ?
N7 C29 C30 111.2(4) . . ?
N7 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
N7 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N8 C30 C29 111.2(5) . . ?
N8 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
N8 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 O3 125.2(5) . . ?
O4 C33 C34 119.3(5) . . ?
O3 C33 C34 115.5(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 C40 120.1(5) . . ?
O5 C35 C36 121.8(5) . . ?
C40 C35 C36 118.0(5) . . ?
C37 C36 C35 122.1(5) . . ?
C37 C36 N10 118.1(5) . . ?
C35 C36 N10 119.8(5) . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 117.7(5) . . ?
C37 C38 C55 120.9(5) . . ?
C39 C38 C55 121.4(5) . . ?
C40 C39 C38 123.3(5) . . ?
C40 C39 H39A 118.3 . . ?
C38 C39 H39A 118.3 . . ?
C39 C40 C35 118.8(5) . . ?
C39 C40 C41 121.0(5) . . ?
C35 C40 C41 119.7(5) . . ?
N15 C41 C40 119.2(4) . . ?
N15 C41 H41A 107.5 . . ?
C40 C41 H41A 107.5 . . ?
N15 C41 H41B 107.5 . . ?
C40 C41 H41B 107.5 . . ?
H41A C41 H41B 107.0 . . ?
N15 C42 C43 115.0(4) . . ?
N15 C42 H42A 108.5 . . ?
C43 C42 H42A 108.5 . . ?
N15 C42 H42B 108.5 . . ?
C43 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C48 119.8(5) . . ?
C44 C43 C42 119.8(5) . . ?
C48 C43 C42 120.2(5) . . ?
C43 C44 C45 124.4(5) . . ?
C43 C44 H44A 117.8 . . ?
C45 C44 H44A 117.8 . . ?
C44 C45 C46 116.3(5) . . ?
C44 C45 C56 123.2(5) . . ?
C46 C45 C56 120.5(5) . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C46 C47 C48 123.7(5) . . ?
C46 C47 N13 117.6(5) . . ?
C48 C47 N13 118.7(5) . . ?
O6 C48 C47 121.3(5) . . ?
O6 C48 C43 123.5(5) . . ?
C47 C48 C43 115.2(5) . . ?
N9 C49 C50 129.5(6) . . ?
N9 C49 C54 108.2(5) . . ?
C50 C49 C54 122.3(5) . . ?
C51 C50 C49 116.2(6) . . ?
C51 C50 H50A 121.9 . . ?
C49 C50 H50A 121.9 . . ?
C50 C51 C52 122.6(6) . . ?
C50 C51 H51A 118.7 . . ?
C52 C51 H51A 118.7 . . ?
C53 C52 C51 122.4(6) . . ?
C53 C52 H52A 118.8 . . ?
C51 C52 H52A 118.8 . . ?
C52 C53 C54 116.0(6) . . ?
C52 C53 H53A 122.0 . . ?
C54 C53 H53A 122.0 . . ?
N11 C54 C49 109.1(5) . . ?
N11 C54 C53 130.4(5) . . ?
C49 C54 C53 120.5(5) . . ?
C38 C55 H55A 109.5 . . ?
C38 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C38 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C45 C56 H56A 109.5 . . ?
C45 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C45 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N12 C57 C62 108.7(5) . . ?
N12 C57 C58 129.7(5) . . ?
C62 C57 C58 121.6(5) . . ?
C59 C58 C57 116.1(6) . . ?
C59 C58 H58A 122.0 . . ?
C57 C58 H58A 122.0 . . ?
C58 C59 C60 122.3(6) . . ?
C58 C59 H59A 118.9 . . ?
C60 C59 H59A 118.9 . . ?
C61 C60 C59 122.3(5) . . ?
C61 C60 H60A 118.9 . . ?
C59 C60 H60A 118.9 . . ?
C60 C61 C62 116.8(5) . . ?
C60 C61 H61A 121.6 . . ?
C62 C61 H61A 121.6 . . ?
N14 C62 C57 108.9(5) . . ?
N14 C62 C61 130.1(5) . . ?
C57 C62 C61 121.0(5) . . ?
N15 C63 C64 110.0(4) . . ?
N15 C63 H63A 109.7 . . ?
C64 C63 H63A 109.7 . . ?
N15 C63 H63B 109.7 . . ?
C64 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
N16 C64 C63 111.0(4) . . ?
N16 C64 H64A 109.4 . . ?
C63 C64 H64A 109.4 . . ?
N16 C64 H64B 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
N16 C65 H65A 109.5 . . ?
N16 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N16 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N16 C66 H66A 109.5 . . ?
N16 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N16 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O7 C67 O8 126.2(5) . . ?
O7 C67 C68 117.2(5) . . ?
O8 C67 C68 116.5(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Cl2S C1S Cl1S 110.3(4) . . ?
Cl2S C1S H1SA 109.6 . . ?
Cl1S C1S H1SA 109.6 . . ?
Cl2S C1S H1SB 109.6 . . ?
Cl1S C1S H1SB 109.6 . . ?
H1SA C1S H1SB 108.1 . . ?
Cl3S C2S Cl4S 105.7(4) . . ?
Cl3S C2S H2SA 110.6 . . ?
Cl4S C2S H2SA 110.6 . . ?
Cl3S C2S H2SB 110.6 . . ?
Cl4S C2S H2SB 110.6 . . ?
H2SA C2S H2SB 108.7 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C4S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C5S C4S C3S 105.2(8) . . ?
C5S C4S H4SA 110.7 . . ?
C3S C4S H4SA 110.7 . . ?
C5S C4S H4SB 110.7 . . ?
C3S C4S H4SB 110.7 . . ?
H4SA C4S H4SB 108.8 . . ?
C4S C5S C6S 108.8(7) . . ?
C4S C5S H5SA 109.9 . . ?
C6S C5S H5SA 109.9 . . ?
C4S C5S H5SB 109.9 . . ?
C6S C5S H5SB 109.9 . . ?
H5SA C5S H5SB 108.3 . . ?
C7S C6S C5S 112.0(6) . . ?
C7S C6S H6SA 109.2 . . ?
C5S C6S H6SA 109.2 . . ?
C7S C6S H6SB 109.2 . . ?
C5S C6S H6SB 109.2 . . ?
H6SA C6S H6SB 107.9 . . ?
C8S C7S C6S 111.7(7) . . ?
C8S C7S H7SA 109.3 . . ?
C6S C7S H7SA 109.3 . . ?
C8S C7S H7SB 109.3 . . ?
C6S C7S H7SB 109.3 . . ?
H7SA C7S H7SB 107.9 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 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
C15 N1 N2 N3 -0.3(6) . . . . ?
Co2 N1 N2 N3 170.0(3) . . . . ?
C15 N1 N2 C2 -177.9(4) . . . . ?
Co2 N1 N2 C2 -7.5(6) . . . . ?
N1 N2 N3 C20 0.6(6) . . . . ?
C2 N2 N3 C20 178.2(4) . . . . ?
C23 N4 N5 N6 0.8(6) . . . . ?
C23 N4 N5 C13 177.6(5) . . . . ?
N4 N5 N6 C28 -0.6(6) . . . . ?
C13 N5 N6 C28 -177.4(4) . . . . ?
C49 N9 N10 N11 1.1(6) . . . . ?
C49 N9 N10 C36 175.7(4) . . . . ?
N9 N10 N11 C54 -1.0(6) . . . . ?
C36 N10 N11 C54 -175.5(4) . . . . ?
N9 N10 N11 Co2 -161.4(3) . . . . ?
C36 N10 N11 Co2 24.1(6) . . . . ?
C57 N12 N13 N14 1.0(6) . . . . ?
C57 N12 N13 C47 178.4(5) . . . . ?
N12 N13 N14 C62 0.1(6) . . . . ?
C47 N13 N14 C62 -177.4(5) . . . . ?
Co1 O1 C1 C2 111.7(5) . . . . ?
Co2 O1 C1 C2 -46.6(6) . . . . ?
Co1 O1 C1 C6 -64.5(5) . . . . ?
Co2 O1 C1 C6 137.2(4) . . . . ?
O1 C1 C2 C3 -177.8(5) . . . . ?
C6 C1 C2 C3 -1.4(8) . . . . ?
O1 C1 C2 N2 -3.9(8) . . . . ?
C6 C1 C2 N2 172.4(4) . . . . ?
N3 N2 C2 C3 29.7(7) . . . . ?
N1 N2 C2 C3 -152.8(5) . . . . ?
N3 N2 C2 C1 -144.4(5) . . . . ?
N1 N2 C2 C1 33.1(7) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
N2 C2 C3 C4 -173.2(5) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C2 C3 C4 C21 179.0(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C21 C4 C5 C6 -179.1(5) . . . . ?
C4 C5 C6 C1 -0.5(8) . . . . ?
C4 C5 C6 C7 177.1(5) . . . . ?
O1 C1 C6 C5 177.8(5) . . . . ?
C2 C1 C6 C5 1.3(7) . . . . ?
O1 C1 C6 C7 0.0(7) . . . . ?
C2 C1 C6 C7 -176.4(5) . . . . ?
C5 C6 C7 N7 -113.1(5) . . . . ?
C1 C6 C7 N7 64.6(6) . . . . ?
C8 N7 C7 C6 -172.7(4) . . . . ?
C29 N7 C7 C6 65.9(5) . . . . ?
Co1 N7 C7 C6 -52.6(5) . . . . ?
C29 N7 C8 C9 -61.6(5) . . . . ?
C7 N7 C8 C9 177.7(4) . . . . ?
Co1 N7 C8 C9 57.4(5) . . . . ?
N7 C8 C9 C10 126.3(5) . . . . ?
N7 C8 C9 C14 -60.2(6) . . . . ?
C14 C9 C10 C11 -0.9(8) . . . . ?
C8 C9 C10 C11 172.5(5) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C9 C10 C11 C22 -179.8(5) . . . . ?
C10 C11 C12 C13 0.8(8) . . . . ?
C22 C11 C12 C13 -179.5(5) . . . . ?
C11 C12 C13 C14 -0.5(9) . . . . ?
C11 C12 C13 N5 -179.8(5) . . . . ?
N4 N5 C13 C12 -121.1(6) . . . . ?
N6 N5 C13 C12 55.5(7) . . . . ?
N4 N5 C13 C14 59.6(7) . . . . ?
N6 N5 C13 C14 -123.8(5) . . . . ?
Co1 O2 C14 C13 -139.0(4) . . . . ?
Co1 O2 C14 C9 42.6(7) . . . . ?
C12 C13 C14 O2 -179.0(5) . . . . ?
N5 C13 C14 O2 0.2(8) . . . . ?
C12 C13 C14 C9 -0.5(8) . . . . ?
N5 C13 C14 C9 178.8(4) . . . . ?
C10 C9 C14 O2 179.7(5) . . . . ?
C8 C9 C14 O2 6.1(8) . . . . ?
C10 C9 C14 C13 1.2(7) . . . . ?
C8 C9 C14 C13 -172.4(5) . . . . ?
N2 N1 C15 C20 -0.1(5) . . . . ?
Co2 N1 C15 C20 -169.7(3) . . . . ?
N2 N1 C15 C16 -178.7(6) . . . . ?
Co2 N1 C15 C16 11.8(9) . . . . ?
N1 C15 C16 C17 -179.3(6) . . . . ?
C20 C15 C16 C17 2.3(9) . . . . ?
C15 C16 C17 C18 -1.8(10) . . . . ?
C16 C17 C18 C19 1.1(10) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
N2 N3 C20 C15 -0.6(5) . . . . ?
N2 N3 C20 C19 -179.0(5) . . . . ?
N1 C15 C20 N3 0.5(6) . . . . ?
C16 C15 C20 N3 179.2(5) . . . . ?
N1 C15 C20 C19 179.0(5) . . . . ?
C16 C15 C20 C19 -2.2(8) . . . . ?
C18 C19 C20 N3 179.6(5) . . . . ?
C18 C19 C20 C15 1.4(8) . . . . ?
N5 N4 C23 C28 -0.6(5) . . . . ?
N5 N4 C23 C24 -179.8(5) . . . . ?
N4 C23 C24 C25 179.3(5) . . . . ?
C28 C23 C24 C25 0.2(8) . . . . ?
C23 C24 C25 C26 0.6(8) . . . . ?
C24 C25 C26 C27 -1.5(9) . . . . ?
C25 C26 C27 C28 1.3(8) . . . . ?
N5 N6 C28 C23 0.2(5) . . . . ?
N5 N6 C28 C27 -179.9(6) . . . . ?
N4 C23 C28 N6 0.3(6) . . . . ?
C24 C23 C28 N6 179.6(5) . . . . ?
N4 C23 C28 C27 -179.6(5) . . . . ?
C24 C23 C28 C27 -0.3(8) . . . . ?
C26 C27 C28 N6 179.7(5) . . . . ?
C26 C27 C28 C23 -0.5(8) . . . . ?
C8 N7 C29 C30 96.2(5) . . . . ?
C7 N7 C29 C30 -145.2(4) . . . . ?
Co1 N7 C29 C30 -24.6(5) . . . . ?
C32 N8 C30 C29 75.8(6) . . . . ?
C31 N8 C30 C29 -165.3(5) . . . . ?
Co1 N8 C30 C29 -50.0(5) . . . . ?
N7 C29 C30 N8 51.1(6) . . . . ?
Co2 O4 C33 O3 7.6(8) . . . . ?
Co2 O4 C33 C34 -172.1(4) . . . . ?
Co1 O3 C33 O4 49.3(7) . . . . ?
Co1 O3 C33 C34 -131.0(5) . . . . ?
Co2 O5 C35 C40 -127.8(4) . . . . ?
Co3 O5 C35 C40 39.6(7) . . . . ?
Co2 O5 C35 C36 50.0(6) . . . . ?
Co3 O5 C35 C36 -142.6(4) . . . . ?
O5 C35 C36 C37 -179.6(5) . . . . ?
C40 C35 C36 C37 -1.7(8) . . . . ?
O5 C35 C36 N10 -0.1(8) . . . . ?
C40 C35 C36 N10 177.8(5) . . . . ?
N11 N10 C36 C37 140.8(5) . . . . ?
N9 N10 C36 C37 -33.6(7) . . . . ?
N11 N10 C36 C35 -38.7(7) . . . . ?
N9 N10 C36 C35 147.0(5) . . . . ?
C35 C36 C37 C38 0.4(8) . . . . ?
N10 C36 C37 C38 -179.1(5) . . . . ?
C36 C37 C38 C39 0.0(8) . . . . ?
C36 C37 C38 C55 179.7(5) . . . . ?
C37 C38 C39 C40 1.1(8) . . . . ?
C55 C38 C39 C40 -178.7(5) . . . . ?
C38 C39 C40 C35 -2.4(8) . . . . ?
C38 C39 C40 C41 168.8(5) . . . . ?
O5 C35 C40 C39 -179.5(5) . . . . ?
C36 C35 C40 C39 2.6(7) . . . . ?
O5 C35 C40 C41 9.3(7) . . . . ?
C36 C35 C40 C41 -168.7(5) . . . . ?
C63 N15 C41 C40 -71.7(6) . . . . ?
C42 N15 C41 C40 167.6(5) . . . . ?
Co3 N15 C41 C40 48.6(6) . . . . ?
C39 C40 C41 N15 132.1(5) . . . . ?
C35 C40 C41 N15 -56.8(7) . . . . ?
C41 N15 C42 C43 174.3(4) . . . . ?
C63 N15 C42 C43 54.1(6) . . . . ?
Co3 N15 C42 C43 -63.4(5) . . . . ?
N15 C42 C43 C44 -131.8(5) . . . . ?
N15 C42 C43 C48 53.3(7) . . . . ?
C48 C43 C44 C45 -1.3(8) . . . . ?
C42 C43 C44 C45 -176.2(5) . . . . ?
C43 C44 C45 C46 0.0(8) . . . . ?
C43 C44 C45 C56 177.5(5) . . . . ?
C44 C45 C46 C47 0.1(8) . . . . ?
C56 C45 C46 C47 -177.4(5) . . . . ?
C45 C46 C47 C48 1.0(8) . . . . ?
C45 C46 C47 N13 -179.8(5) . . . . ?
N14 N13 C47 C46 83.6(6) . . . . ?
N12 N13 C47 C46 -93.8(6) . . . . ?
N14 N13 C47 C48 -97.2(6) . . . . ?
N12 N13 C47 C48 85.4(6) . . . . ?
Co3 O6 C48 C47 152.6(4) . . . . ?
Co3 O6 C48 C43 -28.6(7) . . . . ?
C46 C47 C48 O6 176.7(5) . . . . ?
N13 C47 C48 O6 -2.5(7) . . . . ?
C46 C47 C48 C43 -2.2(8) . . . . ?
N13 C47 C48 C43 178.6(4) . . . . ?
C44 C43 C48 O6 -176.6(5) . . . . ?
C42 C43 C48 O6 -1.7(8) . . . . ?
C44 C43 C48 C47 2.3(7) . . . . ?
C42 C43 C48 C47 177.1(5) . . . . ?
N10 N9 C49 C50 -178.9(5) . . . . ?
N10 N9 C49 C54 -0.6(5) . . . . ?
N9 C49 C50 C51 -179.3(5) . . . . ?
C54 C49 C50 C51 2.7(8) . . . . ?
C49 C50 C51 C52 -0.4(8) . . . . ?
C50 C51 C52 C53 -0.9(9) . . . . ?
C51 C52 C53 C54 0.0(9) . . . . ?
N10 N11 C54 C49 0.5(5) . . . . ?
Co2 N11 C54 C49 158.9(4) . . . . ?
N10 N11 C54 C53 -177.0(6) . . . . ?
Co2 N11 C54 C53 -18.6(9) . . . . ?
N9 C49 C54 N11 0.1(6) . . . . ?
C50 C49 C54 N11 178.5(5) . . . . ?
N9 C49 C54 C53 177.9(5) . . . . ?
C50 C49 C54 C53 -3.7(8) . . . . ?
C52 C53 C54 N11 179.5(5) . . . . ?
C52 C53 C54 C49 2.2(8) . . . . ?
N13 N12 C57 C62 -1.6(6) . . . . ?
N13 N12 C57 C58 179.4(7) . . . . ?
N12 C57 C58 C59 178.9(6) . . . . ?
C62 C57 C58 C59 0.1(10) . . . . ?
C57 C58 C59 C60 -0.6(10) . . . . ?
C58 C59 C60 C61 0.6(10) . . . . ?
C59 C60 C61 C62 0.0(8) . . . . ?
N13 N14 C62 C57 -1.1(6) . . . . ?
N13 N14 C62 C61 179.3(5) . . . . ?
N12 C57 C62 N14 1.8(7) . . . . ?
C58 C57 C62 N14 -179.1(6) . . . . ?
N12 C57 C62 C61 -178.6(5) . . . . ?
C58 C57 C62 C61 0.5(9) . . . . ?
C60 C61 C62 N14 179.0(5) . . . . ?
C60 C61 C62 C57 -0.5(8) . . . . ?
C41 N15 C63 C64 85.3(5) . . . . ?
C42 N15 C63 C64 -157.6(4) . . . . ?
Co3 N15 C63 C64 -39.0(5) . . . . ?
C65 N16 C64 C63 -162.9(5) . . . . ?
C66 N16 C64 C63 78.6(5) . . . . ?
Co3 N16 C64 C63 -40.0(5) . . . . ?
N15 C63 C64 N16 54.7(6) . . . . ?
Co2 O7 C67 O8 -11.1(9) . . . . ?
Co2 O7 C67 C68 167.4(4) . . . . ?
Co3 O8 C67 O7 12.5(9) . . . . ?
Co3 O8 C67 C68 -166.0(4) . . . . ?
C3S C4S C5S C6S 178.1(6) . . . . ?
C4S C5S C6S C7S -179.4(6) . . . . ?
C5S C6S C7S C8S 175.6(6) . . . . ?

_refine_diff_density_max         1.000
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 959076'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H74 N16 Ni3 O10'
_chemical_formula_weight         1451.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.3010(11)
_cell_length_b                   14.6377(5)
_cell_length_c                   21.7838(14)
_cell_angle_alpha                90
_cell_angle_beta                 132.1870(10)
_cell_angle_gamma                90
_cell_volume                     7395.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5478
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.69

_exptl_crystal_description       columnar
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             3032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.821
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            63964
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         30.074
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9184
_reflns_number_gt                8239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+4.8732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9184
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni 0.88956(2) 0.13361(2) 0.03902(2) 0.01430(6) Uani 1 1 d . . . . .
Ni2 Ni 1.000000 0.03804(2) 0.250000 0.01267(6) Uani 1 2 d S T P . .
O1 O 0.85591(4) 0.25525(7) -0.02496(6) 0.0196(2) Uani 1 1 d . . . . .
O2 O 0.92540(4) 0.02416(6) 0.12094(5) 0.01485(18) Uani 1 1 d . . . . .
O3 O 0.97242(5) 0.19941(7) 0.12131(6) 0.0243(2) Uani 1 1 d . . . . .
O4 O 1.04401(5) 0.13492(7) 0.24709(6) 0.0200(2) Uani 1 1 d . . . . .
O5 O 0.86437(5) 0.18570(7) 0.09510(6) 0.0202(2) Uani 1 1 d . . . . .
H5A H 0.830671 0.174520 0.075971 0.024 Uiso 1 1 d R U . . .
H5C H 0.887182 0.219010 0.137891 0.024 Uiso 1 1 d R U . . .
N1 N 0.86780(6) 0.44487(9) -0.04732(7) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.84610(5) 0.40135(8) -0.11462(7) 0.0189(2) Uani 1 1 d . . . . .
N3 N 0.86457(6) 0.43214(8) -0.14830(7) 0.0200(2) Uani 1 1 d . . . . .
N4 N 1.03657(5) -0.05794(8) 0.22900(7) 0.0155(2) Uani 1 1 d . . . . .
N5 N 1.00379(5) -0.13099(7) 0.18151(7) 0.0170(2) Uani 1 1 d . . . . .
N6 N 1.03331(6) -0.19345(9) 0.17886(7) 0.0230(3) Uani 1 1 d . . . . .
N7 N 0.80522(5) 0.06731(8) -0.05275(7) 0.0162(2) Uani 1 1 d . . . . .
N8 N 0.90802(5) 0.08042(8) -0.02787(7) 0.0181(2) Uani 1 1 d . . . . .
C1 C 0.80662(6) 0.26358(9) -0.10451(8) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.80099(6) 0.33139(9) -0.15331(8) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.75264(7) 0.33151(10) -0.23979(9) 0.0219(3) Uani 1 1 d . . . . .
H3B H 0.751060 0.377489 -0.272050 0.026 Uiso 1 1 calc R U . . .
C4 C 0.70617(7) 0.26771(10) -0.28201(9) 0.0225(3) Uani 1 1 d . . . . .
C5 C 0.70818(6) 0.20486(10) -0.23465(8) 0.0204(3) Uani 1 1 d . . . . .
H5B H 0.677689 0.162159 -0.259107 0.024 Uiso 1 1 calc R U . . .
C6 C 0.75596(6) 0.20336(9) -0.14870(8) 0.0186(3) Uani 1 1 d . . . . .
C7 C 0.75509(6) 0.13694(9) -0.09993(9) 0.0187(3) Uani 1 1 d . . . . .
H7A H 0.718188 0.103032 -0.137271 0.022 Uiso 1 1 calc R U . . .
H7B H 0.756186 0.170139 -0.059287 0.022 Uiso 1 1 calc R U . . .
C8 C 0.79436(6) 0.00487(9) -0.01306(8) 0.0177(3) Uani 1 1 d . . . . .
H8A H 0.754992 -0.020471 -0.055372 0.021 Uiso 1 1 calc R U . . .
H8B H 0.795919 0.039074 0.027620 0.021 Uiso 1 1 calc R U . . .
C9 C 0.83803(6) -0.07480(9) 0.03175(8) 0.0168(3) Uani 1 1 d . . . . .
C10 C 0.90222(6) -0.05963(9) 0.09573(8) 0.0155(3) Uani 1 1 d . . . . .
C11 C 0.93917(6) -0.13885(9) 0.12905(8) 0.0163(3) Uani 1 1 d . . . . .
C12 C 0.91499(7) -0.22701(9) 0.10759(8) 0.0204(3) Uani 1 1 d . . . . .
H12A H 0.939705 -0.278754 0.132063 0.025 Uiso 1 1 calc R U . . .
C13 C 0.85212(7) -0.24047(10) 0.04793(9) 0.0219(3) Uani 1 1 d . . . . .
C14 C 0.81456(6) -0.16342(10) 0.00915(8) 0.0197(3) Uani 1 1 d . . . . .
H14A H 0.773978 -0.171880 -0.031653 0.024 Uiso 1 1 calc R U . . .
C15 C 0.90468(7) 0.50942(10) -0.03478(9) 0.0214(3) Uani 1 1 d . . . . .
C16 C 0.94247(7) 0.57519(11) 0.02914(10) 0.0271(3) Uani 1 1 d . . . . .
H16A H 0.943882 0.580209 0.073952 0.033 Uiso 1 1 calc R U . . .
C17 C 0.97641(7) 0.63065(10) 0.02707(10) 0.0283(3) Uani 1 1 d . . . . .
H17A H 1.000962 0.674435 0.069548 0.034 Uiso 1 1 calc R U . . .
C18 C 0.97458(7) 0.62242(10) -0.03579(10) 0.0269(3) Uani 1 1 d . . . . .
H18A H 0.998404 0.660143 -0.037620 0.032 Uiso 1 1 calc R U . . .
C19 C 0.93826(7) 0.55943(10) -0.09824(9) 0.0241(3) Uani 1 1 d . . . . .
H19A H 0.937401 0.554931 -0.142566 0.029 Uiso 1 1 calc R U . . .
C20 C 0.90253(6) 0.50180(9) -0.09748(8) 0.0199(3) Uani 1 1 d . . . . .
C21 C 0.65429(8) 0.26657(12) -0.37563(9) 0.0312(4) Uani 1 1 d . . . . .
H21A H 0.642335 0.203291 -0.394495 0.047 Uiso 1 1 calc R U . . .
H21B H 0.665031 0.295111 -0.404318 0.047 Uiso 1 1 calc R U . . .
H21C H 0.622328 0.300587 -0.387936 0.047 Uiso 1 1 calc R U . . .
C22 C 0.82530(8) -0.33534(11) 0.02275(11) 0.0315(4) Uani 1 1 d . . . . .
H22A H 0.783839 -0.330242 -0.009311 0.047 Uiso 1 1 calc R U . . .
H22B H 0.843330 -0.372061 0.072500 0.047 Uiso 1 1 calc R U . . .
H22C H 0.831474 -0.364820 -0.011148 0.047 Uiso 1 1 calc R U . . .
C23 C 1.09259(6) -0.07267(10) 0.25919(8) 0.0187(3) Uani 1 1 d . . . . .
C24 C 1.14570(7) -0.01757(11) 0.30919(9) 0.0230(3) Uani 1 1 d . . . . .
H24A H 1.146698 0.040707 0.329316 0.028 Uiso 1 1 calc R U . . .
C25 C 1.19489(7) -0.05189(13) 0.32688(9) 0.0294(3) Uani 1 1 d . . . . .
H25A H 1.229235 -0.016591 0.358566 0.035 Uiso 1 1 calc R U . . .
C26 C 1.19309(7) -0.13845(13) 0.29759(10) 0.0328(4) Uani 1 1 d . . . . .
H26A H 1.226700 -0.161537 0.310517 0.039 Uiso 1 1 calc R U . . .
C27 C 1.14206(7) -0.19253(13) 0.24894(9) 0.0312(4) Uani 1 1 d . . . . .
H27A H 1.141780 -0.250956 0.229686 0.037 Uiso 1 1 calc R U . . .
C28 C 1.09037(7) -0.15795(11) 0.22884(8) 0.0226(3) Uani 1 1 d . . . . .
C29 C 0.80459(6) 0.01644(9) -0.10878(8) 0.0184(3) Uani 1 1 d . . . . .
H29A H 0.765313 0.016315 -0.164480 0.022 Uiso 1 1 calc R U . . .
H29B H 0.816127 -0.047576 -0.089618 0.022 Uiso 1 1 calc R U . . .
C30 C 0.84665(6) 0.06086(10) -0.11237(8) 0.0195(3) Uani 1 1 d . . . . .
H30A H 0.829774 0.119373 -0.142688 0.023 Uiso 1 1 calc R U . . .
H30B H 0.850418 0.020914 -0.145190 0.023 Uiso 1 1 calc R U . . .
C31 C 0.94524(7) -0.00388(10) 0.00918(9) 0.0208(3) Uani 1 1 d . . . . .
H31A H 0.952342 -0.024506 -0.026090 0.031 Uiso 1 1 calc R U . . .
H31B H 0.925538 -0.052263 0.013121 0.031 Uiso 1 1 calc R U . . .
H31C H 0.982056 0.010293 0.064627 0.031 Uiso 1 1 calc R U . . .
C32 C 0.93972(7) 0.14857(10) -0.03390(10) 0.0236(3) Uani 1 1 d . . . . .
H32A H 0.943195 0.126993 -0.072978 0.035 Uiso 1 1 calc R U . . .
H32B H 0.978270 0.157309 0.020764 0.035 Uiso 1 1 calc R U . . .
H32C H 0.918786 0.206712 -0.053494 0.035 Uiso 1 1 calc R U . . .
C33 C 1.02485(7) 0.19385(11) 0.19268(9) 0.0257(3) Uani 1 1 d . . . . .
C34 C 1.07149(11) 0.2639(2) 0.21894(12) 0.0748(10) Uani 1 1 d . . . . .
H34A H 1.109275 0.233890 0.254702 0.112 Uiso 1 1 calc R U . . .
H34B H 1.072099 0.314114 0.249232 0.112 Uiso 1 1 calc R U . . .
H34C H 1.062692 0.287952 0.169532 0.112 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
Ni1 O5 1.9971(9) . ?
Ni1 N8 2.0482(11) . ?
Ni1 O1 2.0617(10) . ?
Ni1 O2 2.0786(9) . ?
Ni1 O3 2.1503(11) . ?
Ni1 N7 2.1953(12) . ?
Ni2 O4 2.0076(10) . ?
Ni2 O4 2.0076(10) 2_755 ?
Ni2 N4 2.0486(11) . ?
Ni2 N4 2.0487(11) 2_755 ?
Ni2 O2 2.1402(9) . ?
Ni2 O2 2.1403(9) 2_755 ?
O1 C1 1.3444(16) . ?
O2 C10 1.3406(16) . ?
O3 C33 1.3000(19) . ?
O4 C33 1.2465(17) . ?
O5 H5A 0.8501 . ?
O5 H5C 0.8500 . ?
N1 N2 1.2958(16) . ?
N1 C15 1.370(2) . ?
N2 N3 1.2824(16) . ?
N2 C2 1.4679(18) . ?
N3 C20 1.3822(19) . ?
N4 N5 1.3566(16) . ?
N4 C23 1.4161(18) . ?
N5 N6 1.3283(16) . ?
N5 C11 1.5185(19) . ?
N6 C28 1.426(2) . ?
N7 C29 1.4185(16) . ?
N7 C8 1.4468(16) . ?
N7 C7 1.5463(18) . ?
N8 C32 1.4737(18) . ?
N8 C31 1.5060(18) . ?
N8 C30 1.5528(18) . ?
C1 C2 1.3764(18) . ?
C1 C6 1.472(2) . ?
C2 C3 1.418(2) . ?
C3 C4 1.427(2) . ?
C3 H3B 0.9500 . ?
C4 C5 1.3518(19) . ?
C4 C21 1.532(2) . ?
C5 C6 1.4078(19) . ?
C5 H5B 0.9500 . ?
C6 C7 1.4540(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.5456(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.4068(19) . ?
C9 C10 1.506(2) . ?
C10 C11 1.4429(18) . ?
C11 C12 1.4076(19) . ?
C12 C13 1.471(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.426(2) . ?
C13 C22 1.522(2) . ?
C14 H14A 0.9500 . ?
C15 C20 1.3261(19) . ?
C15 C16 1.433(2) . ?
C16 C17 1.362(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.337(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.410(2) . ?
C19 H19A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.392(2) . ?
C23 C24 1.473(2) . ?
C24 C25 1.405(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.403(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.424(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.454(2) . ?
C27 H27A 0.9500 . ?
C29 C30 1.5170(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.545(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ni1 N8 175.02(5) . . ?
O5 Ni1 O1 81.46(4) . . ?
N8 Ni1 O1 96.17(4) . . ?
O5 Ni1 O2 88.64(4) . . ?
N8 Ni1 O2 94.04(4) . . ?
O1 Ni1 O2 169.16(4) . . ?
O5 Ni1 O3 93.99(4) . . ?
N8 Ni1 O3 90.27(5) . . ?
O1 Ni1 O3 87.67(4) . . ?
O2 Ni1 O3 88.63(4) . . ?
O5 Ni1 N7 89.92(4) . . ?
N8 Ni1 N7 85.72(4) . . ?
O1 Ni1 N7 90.58(4) . . ?
O2 Ni1 N7 93.83(4) . . ?
O3 Ni1 N7 175.43(4) . . ?
O4 Ni2 O4 90.12(6) . 2_755 ?
O4 Ni2 N4 88.81(4) . . ?
O4 Ni2 N4 171.77(4) 2_755 . ?
O4 Ni2 N4 171.77(4) . 2_755 ?
O4 Ni2 N4 88.81(4) 2_755 2_755 ?
N4 Ni2 N4 93.40(6) . 2_755 ?
O4 Ni2 O2 101.08(4) . . ?
O4 Ni2 O2 86.68(4) 2_755 . ?
N4 Ni2 O2 85.52(4) . . ?
N4 Ni2 O2 87.01(4) 2_755 . ?
O4 Ni2 O2 86.67(4) . 2_755 ?
O4 Ni2 O2 101.07(4) 2_755 2_755 ?
N4 Ni2 O2 87.01(4) . 2_755 ?
N4 Ni2 O2 85.52(4) 2_755 2_755 ?
O2 Ni2 O2 169.11(5) . 2_755 ?
C1 O1 Ni1 124.95(9) . . ?
C10 O2 Ni1 121.46(8) . . ?
C10 O2 Ni2 115.97(7) . . ?
Ni1 O2 Ni2 122.57(4) . . ?
C33 O3 Ni1 144.70(9) . . ?
C33 O4 Ni2 128.07(10) . . ?
Ni1 O5 H5A 119.7 . . ?
Ni1 O5 H5C 120.3 . . ?
H5A O5 H5C 120.0 . . ?
N2 N1 C15 107.20(11) . . ?
N3 N2 N1 112.30(12) . . ?
N3 N2 C2 123.09(11) . . ?
N1 N2 C2 124.31(11) . . ?
N2 N3 C20 106.04(11) . . ?
N5 N4 C23 107.49(11) . . ?
N5 N4 Ni2 117.45(9) . . ?
C23 N4 Ni2 134.76(9) . . ?
N6 N5 N4 112.57(12) . . ?
N6 N5 C11 121.93(11) . . ?
N4 N5 C11 125.21(10) . . ?
N5 N6 C28 105.49(11) . . ?
C29 N7 C8 108.02(11) . . ?
C29 N7 C7 110.65(10) . . ?
C8 N7 C7 105.83(10) . . ?
C29 N7 Ni1 109.21(9) . . ?
C8 N7 Ni1 110.88(8) . . ?
C7 N7 Ni1 112.14(8) . . ?
C32 N8 C31 106.11(11) . . ?
C32 N8 C30 112.96(10) . . ?
C31 N8 C30 112.35(11) . . ?
C32 N8 Ni1 109.55(9) . . ?
C31 N8 Ni1 114.61(8) . . ?
C30 N8 Ni1 101.42(8) . . ?
O1 C1 C2 120.13(13) . . ?
O1 C1 C6 126.02(12) . . ?
C2 C1 C6 113.81(12) . . ?
C1 C2 C3 119.73(13) . . ?
C1 C2 N2 119.00(12) . . ?
C3 C2 N2 121.26(11) . . ?
C2 C3 C4 124.89(12) . . ?
C2 C3 H3B 117.6 . . ?
C4 C3 H3B 117.6 . . ?
C5 C4 C3 116.65(13) . . ?
C5 C4 C21 118.22(14) . . ?
C3 C4 C21 125.12(12) . . ?
C4 C5 C6 119.28(14) . . ?
C4 C5 H5B 120.4 . . ?
C6 C5 H5B 120.4 . . ?
C5 C6 C7 117.25(13) . . ?
C5 C6 C1 125.16(12) . . ?
C7 C6 C1 117.59(12) . . ?
C6 C7 N7 114.69(12) . . ?
C6 C7 H7A 108.6 . . ?
N7 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
N7 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N7 C8 C9 113.02(11) . . ?
N7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C14 C9 C10 121.23(12) . . ?
C14 C9 C8 116.25(12) . . ?
C10 C9 C8 122.53(11) . . ?
O2 C10 C11 119.92(12) . . ?
O2 C10 C9 122.18(12) . . ?
C11 C10 C9 117.89(12) . . ?
C12 C11 C10 119.94(13) . . ?
C12 C11 N5 117.83(12) . . ?
C10 C11 N5 122.03(11) . . ?
C11 C12 C13 121.20(13) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C14 C13 C12 119.92(12) . . ?
C14 C13 C22 118.19(14) . . ?
C12 C13 C22 121.83(13) . . ?
C9 C14 C13 119.53(13) . . ?
C9 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C20 C15 N1 106.47(13) . . ?
C20 C15 C16 119.69(14) . . ?
N1 C15 C16 133.82(13) . . ?
C17 C16 C15 121.45(14) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C18 C17 C16 118.84(15) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C17 C18 C19 120.58(15) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C20 121.43(14) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
C15 C20 N3 107.98(13) . . ?
C15 C20 C19 118.01(14) . . ?
N3 C20 C19 133.95(13) . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 N4 105.34(13) . . ?
C28 C23 C24 120.93(13) . . ?
N4 C23 C24 133.70(13) . . ?
C25 C24 C23 119.46(14) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C26 C25 C24 119.75(16) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 121.54(15) . . ?
C25 C26 H26A 119.2 . . ?
C27 C26 H26A 119.2 . . ?
C26 C27 C28 119.72(15) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C23 C28 N6 109.08(12) . . ?
C23 C28 C27 118.59(15) . . ?
N6 C28 C27 132.28(14) . . ?
N7 C29 C30 107.96(11) . . ?
N7 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
N7 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
C29 C30 N8 116.33(10) . . ?
C29 C30 H30A 108.2 . . ?
N8 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 . . ?
N8 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 O3 126.54(14) . . ?
O4 C33 C34 112.04(14) . . ?
O3 C33 C34 121.42(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C15 N1 N2 N3 -1.02(16) . . . . ?
C15 N1 N2 C2 -174.92(13) . . . . ?
N1 N2 N3 C20 0.78(16) . . . . ?
C2 N2 N3 C20 174.76(12) . . . . ?
C23 N4 N5 N6 1.24(14) . . . . ?
Ni2 N4 N5 N6 -173.43(8) . . . . ?
C23 N4 N5 C11 -172.69(11) . . . . ?
Ni2 N4 N5 C11 12.65(15) . . . . ?
N4 N5 N6 C28 -0.18(14) . . . . ?
C11 N5 N6 C28 173.97(11) . . . . ?
Ni1 O1 C1 C2 -147.77(11) . . . . ?
Ni1 O1 C1 C6 29.84(18) . . . . ?
O1 C1 C2 C3 170.59(13) . . . . ?
C6 C1 C2 C3 -7.30(19) . . . . ?
O1 C1 C2 N2 -8.1(2) . . . . ?
C6 C1 C2 N2 173.97(12) . . . . ?
N3 N2 C2 C1 139.50(14) . . . . ?
N1 N2 C2 C1 -47.2(2) . . . . ?
N3 N2 C2 C3 -39.2(2) . . . . ?
N1 N2 C2 C3 134.06(15) . . . . ?
C1 C2 C3 C4 3.1(2) . . . . ?
N2 C2 C3 C4 -178.21(13) . . . . ?
C2 C3 C4 C5 2.3(2) . . . . ?
C2 C3 C4 C21 -178.97(15) . . . . ?
C3 C4 C5 C6 -2.4(2) . . . . ?
C21 C4 C5 C6 178.74(14) . . . . ?
C4 C5 C6 C7 177.59(13) . . . . ?
C4 C5 C6 C1 -2.5(2) . . . . ?
O1 C1 C6 C5 -170.27(13) . . . . ?
C2 C1 C6 C5 7.5(2) . . . . ?
O1 C1 C6 C7 9.7(2) . . . . ?
C2 C1 C6 C7 -172.59(12) . . . . ?
C5 C6 C7 N7 119.72(14) . . . . ?
C1 C6 C7 N7 -60.22(16) . . . . ?
C29 N7 C7 C6 -59.71(15) . . . . ?
C8 N7 C7 C6 -176.49(12) . . . . ?
Ni1 N7 C7 C6 62.49(13) . . . . ?
C29 N7 C8 C9 56.87(14) . . . . ?
C7 N7 C8 C9 175.41(10) . . . . ?
Ni1 N7 C8 C9 -62.76(12) . . . . ?
N7 C8 C9 C14 -125.34(12) . . . . ?
N7 C8 C9 C10 54.28(15) . . . . ?
Ni1 O2 C10 C11 141.57(9) . . . . ?
Ni2 O2 C10 C11 -39.43(13) . . . . ?
Ni1 O2 C10 C9 -37.29(14) . . . . ?
Ni2 O2 C10 C9 141.71(9) . . . . ?
C14 C9 C10 O2 -176.85(11) . . . . ?
C8 C9 C10 O2 3.54(17) . . . . ?
C14 C9 C10 C11 4.26(17) . . . . ?
C8 C9 C10 C11 -175.34(11) . . . . ?
O2 C10 C11 C12 175.02(11) . . . . ?
C9 C10 C11 C12 -6.07(17) . . . . ?
O2 C10 C11 N5 -10.27(17) . . . . ?
C9 C10 C11 N5 168.64(10) . . . . ?
N6 N5 C11 C12 28.77(17) . . . . ?
N4 N5 C11 C12 -157.85(12) . . . . ?
N6 N5 C11 C10 -146.05(12) . . . . ?
N4 N5 C11 C10 27.33(17) . . . . ?
C10 C11 C12 C13 3.30(19) . . . . ?
N5 C11 C12 C13 -171.64(11) . . . . ?
C11 C12 C13 C14 1.63(19) . . . . ?
C11 C12 C13 C22 178.72(13) . . . . ?
C10 C9 C14 C13 0.52(18) . . . . ?
C8 C9 C14 C13 -179.85(11) . . . . ?
C12 C13 C14 C9 -3.48(19) . . . . ?
C22 C13 C14 C9 179.33(12) . . . . ?
N2 N1 C15 C20 0.82(16) . . . . ?
N2 N1 C15 C16 -177.28(16) . . . . ?
C20 C15 C16 C17 0.1(2) . . . . ?
N1 C15 C16 C17 178.05(16) . . . . ?
C15 C16 C17 C18 -0.7(2) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C17 C18 C19 C20 -0.4(2) . . . . ?
N1 C15 C20 N3 -0.37(16) . . . . ?
C16 C15 C20 N3 178.06(13) . . . . ?
N1 C15 C20 C19 -178.17(13) . . . . ?
C16 C15 C20 C19 0.3(2) . . . . ?
N2 N3 C20 C15 -0.22(16) . . . . ?
N2 N3 C20 C19 177.09(16) . . . . ?
C18 C19 C20 C15 -0.1(2) . . . . ?
C18 C19 C20 N3 -177.22(15) . . . . ?
N5 N4 C23 C28 -1.75(13) . . . . ?
Ni2 N4 C23 C28 171.58(9) . . . . ?
N5 N4 C23 C24 176.17(13) . . . . ?
Ni2 N4 C23 C24 -10.5(2) . . . . ?
C28 C23 C24 C25 -0.4(2) . . . . ?
N4 C23 C24 C25 -178.05(13) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
C24 C25 C26 C27 0.9(2) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
N4 C23 C28 N6 1.66(14) . . . . ?
C24 C23 C28 N6 -176.58(11) . . . . ?
N4 C23 C28 C27 179.47(12) . . . . ?
C24 C23 C28 C27 1.22(19) . . . . ?
N5 N6 C28 C23 -0.96(14) . . . . ?
N5 N6 C28 C27 -178.36(15) . . . . ?
C26 C27 C28 C23 -1.0(2) . . . . ?
C26 C27 C28 N6 176.19(14) . . . . ?
C8 N7 C29 C30 -147.94(11) . . . . ?
C7 N7 C29 C30 96.64(13) . . . . ?
Ni1 N7 C29 C30 -27.26(12) . . . . ?
N7 C29 C30 N8 50.29(16) . . . . ?
C32 N8 C30 C29 -161.24(12) . . . . ?
C31 N8 C30 C29 78.75(14) . . . . ?
Ni1 N8 C30 C29 -44.09(13) . . . . ?
Ni2 O4 C33 O3 -7.6(2) . . . . ?
Ni2 O4 C33 C34 172.39(16) . . . . ?
Ni1 O3 C33 O4 -5.2(3) . . . . ?
Ni1 O3 C33 C34 174.87(18) . . . . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 959075'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H70 N16 O8 Zn3'
_chemical_formula_weight         1435.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.2998(3)
_cell_length_b                   16.3673(3)
_cell_length_c                   16.6280(3)
_cell_angle_alpha                74.5940(10)
_cell_angle_beta                 67.2980(10)
_cell_angle_gamma                62.4570(10)
_cell_volume                     3386.56(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9176
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.121
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8066
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            60723
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16763
_reflns_number_gt                13852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+1.0353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16763
_refine_ls_number_parameters     866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58227(2) 0.31524(2) 0.67583(2) 0.02216(5) Uani 1 1 d . . . . .
Zn2 Zn 0.43101(2) 0.19095(2) 0.70912(2) 0.01997(5) Uani 1 1 d . . . . .
Zn3 Zn 0.58763(2) -0.04636(2) 0.72076(2) 0.02048(5) Uani 1 1 d . . . . .
O1 O 0.46309(8) 0.28496(8) 0.74807(7) 0.0210(2) Uani 1 1 d . . . . .
O2 O 0.72284(9) 0.22392(9) 0.64342(8) 0.0263(3) Uani 1 1 d . . . . .
O3 O 0.56041(10) 0.31555(9) 0.55953(8) 0.0320(3) Uani 1 1 d . . . . .
O4 O 0.53296(10) 0.18656(9) 0.58711(8) 0.0303(3) Uani 1 1 d . . . . .
O5 O 0.53450(8) 0.07754(8) 0.75926(7) 0.0199(2) Uani 1 1 d . . . . .
O6 O 0.59429(9) -0.15288(8) 0.80848(8) 0.0234(2) Uani 1 1 d . . . . .
O7 O 0.35613(9) 0.12930(9) 0.68337(8) 0.0266(3) Uani 1 1 d . . . . .
O8 O 0.44642(9) -0.02242(9) 0.71465(8) 0.0288(3) Uani 1 1 d . . . . .
N1 N 0.31146(11) 0.32419(10) 0.67943(9) 0.0235(3) Uani 1 1 d . . . . .
N2 N 0.26639(11) 0.39543(10) 0.72685(9) 0.0242(3) Uani 1 1 d . . . . .
N3 N 0.20308(11) 0.47535(11) 0.69537(10) 0.0287(3) Uani 1 1 d . . . . .
N4 N 0.89024(13) 0.25829(12) 0.42476(10) 0.0345(4) Uani 1 1 d . . . . .
N5 N 0.89606(11) 0.20159(11) 0.49793(9) 0.0269(3) Uani 1 1 d . . . . .
N6 N 0.91329(12) 0.11414(11) 0.49706(10) 0.0302(3) Uani 1 1 d . . . . .
N7 N 0.59515(10) 0.33504(10) 0.80011(9) 0.0217(3) Uani 1 1 d . . . . .
N8 N 0.55739(12) 0.45591(11) 0.64676(10) 0.0300(3) Uani 1 1 d . . . . .
N9 N 0.30304(11) 0.16304(10) 0.99640(9) 0.0260(3) Uani 1 1 d . . . . .
N10 N 0.37351(10) 0.14868(9) 0.91800(8) 0.0194(3) Uani 1 1 d . . . . .
N11 N 0.33674(10) 0.17422(10) 0.84965(9) 0.0206(3) Uani 1 1 d . . . . .
N12 N 0.50656(13) -0.27222(13) 0.77569(11) 0.0368(4) Uani 1 1 d . . . . .
N13 N 0.57094(11) -0.31715(10) 0.82303(9) 0.0254(3) Uani 1 1 d . . . . .
N14 N 0.54242(12) -0.36880(11) 0.89585(10) 0.0290(3) Uani 1 1 d . . . . .
N15 N 0.74869(10) -0.06896(10) 0.71467(8) 0.0198(3) Uani 1 1 d . . . . .
N16 N 0.66610(12) -0.07014(11) 0.58766(10) 0.0280(3) Uani 1 1 d . . . . .
C1 C 0.38919(12) 0.34054(11) 0.80853(10) 0.0215(3) Uani 1 1 d . . . . .
C2 C 0.28757(13) 0.39021(12) 0.80527(11) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.20682(14) 0.43823(12) 0.87390(12) 0.0285(4) Uani 1 1 d . . . . .
H3A H 0.138406 0.470131 0.869907 0.034 Uiso 1 1 calc R U . . .
C4 C 0.22666(14) 0.43928(13) 0.94795(12) 0.0298(4) Uani 1 1 d . . . . .
C5 C 0.32944(14) 0.39937(12) 0.94782(11) 0.0268(4) Uani 1 1 d . . . . .
H5A H 0.344260 0.404641 0.996221 0.032 Uiso 1 1 calc R U . . .
C6 C 0.41107(13) 0.35202(11) 0.87898(11) 0.0223(3) Uani 1 1 d . . . . .
C7 C 0.52146(13) 0.30758(12) 0.88028(10) 0.0226(3) Uani 1 1 d . . . . .
H7B H 0.523724 0.324284 0.932252 0.027 Uiso 1 1 calc R U . . .
H7C H 0.545110 0.239410 0.886818 0.027 Uiso 1 1 calc R U . . .
C8 C 0.70163(13) 0.27289(12) 0.80518(11) 0.0243(3) Uani 1 1 d . . . . .
H8A H 0.705518 0.208890 0.823322 0.029 Uiso 1 1 calc R U . . .
H8B H 0.711705 0.291063 0.852125 0.029 Uiso 1 1 calc R U . . .
C9 C 0.79064(13) 0.27155(12) 0.72288(11) 0.0237(3) Uani 1 1 d . . . . .
C10 C 0.87184(13) 0.28862(12) 0.72287(12) 0.0277(4) Uani 1 1 d . . . . .
H10B H 0.866555 0.308048 0.774166 0.033 Uiso 1 1 calc R U . . .
C11 C 0.96068(13) 0.27840(13) 0.65072(12) 0.0283(4) Uani 1 1 d . . . . .
C12 C 0.96610(13) 0.25007(12) 0.57672(12) 0.0272(4) Uani 1 1 d . . . . .
H12A H 1.025198 0.242601 0.526299 0.033 Uiso 1 1 calc R U . . .
C13 C 0.88628(13) 0.23255(12) 0.57556(11) 0.0248(3) Uani 1 1 d . . . . .
C14 C 0.79607(13) 0.24225(12) 0.64746(11) 0.0231(3) Uani 1 1 d . . . . .
C15 C 0.27517(13) 0.36079(13) 0.60938(11) 0.0251(4) Uani 1 1 d . . . . .
C16 C 0.29738(14) 0.32040(14) 0.53498(12) 0.0289(4) Uani 1 1 d . . . . .
H16A H 0.343727 0.257548 0.527345 0.035 Uiso 1 1 calc R U . . .
C17 C 0.24838(15) 0.37683(15) 0.47401(13) 0.0339(4) Uani 1 1 d . . . . .
H17A H 0.261674 0.352422 0.422641 0.041 Uiso 1 1 calc R U . . .
C18 C 0.17835(15) 0.47073(14) 0.48575(13) 0.0357(4) Uani 1 1 d . . . . .
H18A H 0.145418 0.506567 0.442298 0.043 Uiso 1 1 calc R U . . .
C19 C 0.15648(15) 0.51153(14) 0.55698(13) 0.0339(4) Uani 1 1 d . . . . .
H19A H 0.109988 0.574450 0.564029 0.041 Uiso 1 1 calc R U . . .
C20 C 0.20770(13) 0.45389(13) 0.61990(12) 0.0275(4) Uani 1 1 d . . . . .
C21 C 0.13810(16) 0.48018(16) 1.02788(14) 0.0407(5) Uani 1 1 d . . . . .
H21A H 0.080394 0.530890 1.009297 0.061 Uiso 1 1 calc R U . . .
H21B H 0.161463 0.503992 1.060325 0.061 Uiso 1 1 calc R U . . .
H21C H 0.115131 0.432106 1.065721 0.061 Uiso 1 1 calc R U . . .
C22 C 1.04979(15) 0.29307(15) 0.65370(15) 0.0383(5) Uani 1 1 d . . . . .
H22A H 1.113158 0.236311 0.641130 0.057 Uiso 1 1 calc R U . . .
H22B H 1.034551 0.308299 0.712130 0.057 Uiso 1 1 calc R U . . .
H22C H 1.059510 0.344119 0.609783 0.057 Uiso 1 1 calc R U . . .
C23 C 0.91952(14) 0.11298(15) 0.41351(12) 0.0320(4) Uani 1 1 d . . . . .
C24 C 0.94071(16) 0.03897(17) 0.37087(14) 0.0415(5) Uani 1 1 d . . . . .
H24A H 0.952065 -0.021572 0.400519 0.050 Uiso 1 1 calc R U . . .
C25 C 0.94411(18) 0.0587(2) 0.28485(15) 0.0501(6) Uani 1 1 d . . . . .
H25A H 0.957843 0.010838 0.253820 0.060 Uiso 1 1 calc R U . . .
C26 C 0.9275(2) 0.1491(2) 0.24091(15) 0.0544(7) Uani 1 1 d . . . . .
H26A H 0.929609 0.159954 0.181300 0.065 Uiso 1 1 calc R U . . .
C27 C 0.90895(19) 0.2206(2) 0.27990(14) 0.0502(6) Uani 1 1 d . . . . .
H27A H 0.898903 0.280507 0.249060 0.060 Uiso 1 1 calc R U . . .
C28 C 0.90518(14) 0.20172(15) 0.36933(12) 0.0339(4) Uani 1 1 d . . . . .
C29 C 0.57307(14) 0.43405(12) 0.79465(12) 0.0282(4) Uani 1 1 d . . . . .
H29A H 0.612229 0.440407 0.826425 0.034 Uiso 1 1 calc R U . . .
H29B H 0.498303 0.468713 0.823283 0.034 Uiso 1 1 calc R U . . .
C30 C 0.60300(15) 0.47536(13) 0.69969(12) 0.0307(4) Uani 1 1 d . . . . .
H30A H 0.578539 0.543211 0.697670 0.037 Uiso 1 1 calc R U . . .
H30B H 0.679403 0.448942 0.674354 0.037 Uiso 1 1 calc R U . . .
C31 C 0.61016(17) 0.47422(15) 0.55256(13) 0.0390(5) Uani 1 1 d . . . . .
H31A H 0.601974 0.538918 0.539539 0.059 Uiso 1 1 calc R U . . .
H31B H 0.579403 0.462677 0.517098 0.059 Uiso 1 1 calc R U . . .
H31C H 0.684012 0.433182 0.538713 0.059 Uiso 1 1 calc R U . . .
C32 C 0.44472(16) 0.51573(15) 0.66644(16) 0.0442(5) Uani 1 1 d . . . . .
H32A H 0.434598 0.580843 0.649649 0.066 Uiso 1 1 calc R U . . .
H32B H 0.410008 0.506466 0.729340 0.066 Uiso 1 1 calc R U . . .
H32C H 0.415314 0.499299 0.633303 0.066 Uiso 1 1 calc R U . . .
C33 C 0.56734(14) 0.24521(13) 0.53730(11) 0.0286(4) Uani 1 1 d . . . . .
C34 C 0.62117(19) 0.22721(16) 0.44157(13) 0.0450(5) Uani 1 1 d . . . . .
H34A H 0.569099 0.245001 0.412535 0.067 Uiso 1 1 calc R U . . .
H34B H 0.666297 0.161202 0.437902 0.067 Uiso 1 1 calc R U . . .
H34C H 0.662821 0.263840 0.412577 0.067 Uiso 1 1 calc R U . . .
C35 C 0.55693(12) 0.07811(11) 0.82945(10) 0.0180(3) Uani 1 1 d . . . . .
C36 C 0.48163(12) 0.10969(11) 0.90898(10) 0.0185(3) Uani 1 1 d . . . . .
C37 C 0.50915(12) 0.10451(11) 0.98184(10) 0.0198(3) Uani 1 1 d . . . . .
H37A H 0.456647 0.124747 1.035214 0.024 Uiso 1 1 calc R U . . .
C38 C 0.61246(13) 0.07007(11) 0.97665(10) 0.0212(3) Uani 1 1 d . . . . .
C39 C 0.68776(12) 0.04085(11) 0.89699(10) 0.0202(3) Uani 1 1 d . . . . .
H39A H 0.758833 0.017810 0.892401 0.024 Uiso 1 1 calc R U . . .
C40 C 0.66168(12) 0.04455(11) 0.82469(10) 0.0192(3) Uani 1 1 d . . . . .
C41 C 0.74279(12) 0.01555(12) 0.73822(10) 0.0208(3) Uani 1 1 d . . . . .
H41A H 0.726684 0.067002 0.691566 0.025 Uiso 1 1 calc R U . . .
H41B H 0.811154 0.003427 0.741300 0.025 Uiso 1 1 calc R U . . .
C42 C 0.78889(13) -0.14982(12) 0.77669(11) 0.0226(3) Uani 1 1 d . . . . .
H42A H 0.751344 -0.132097 0.837162 0.027 Uiso 1 1 calc R U . . .
H42B H 0.862959 -0.165029 0.765213 0.027 Uiso 1 1 calc R U . . .
C43 C 0.77878(13) -0.23517(12) 0.77136(11) 0.0234(3) Uani 1 1 d . . . . .
C44 C 0.86461(13) -0.31842(13) 0.75360(12) 0.0289(4) Uani 1 1 d . . . . .
H44A H 0.931642 -0.319560 0.738742 0.035 Uiso 1 1 calc R U . . .
C45 C 0.85581(14) -0.40088(13) 0.75682(13) 0.0327(4) Uani 1 1 d . . . . .
C46 C 0.75705(14) -0.39729(13) 0.77930(12) 0.0313(4) Uani 1 1 d . . . . .
H46A H 0.748383 -0.452176 0.783067 0.038 Uiso 1 1 calc R U . . .
C47 C 0.67089(13) -0.31458(13) 0.79634(11) 0.0257(4) Uani 1 1 d . . . . .
C48 C 0.67686(13) -0.23014(12) 0.79237(10) 0.0226(3) Uani 1 1 d . . . . .
C49 C 0.21247(13) 0.20052(13) 0.97807(11) 0.0281(4) Uani 1 1 d . . . . .
C50 C 0.10940(15) 0.23194(17) 1.03461(13) 0.0464(6) Uani 1 1 d . . . . .
H50A H 0.094136 0.228667 1.096147 0.056 Uiso 1 1 calc R U . . .
C51 C 0.03287(15) 0.26722(19) 0.99633(14) 0.0527(7) Uani 1 1 d . . . . .
H51A H -0.037269 0.288911 1.032526 0.063 Uiso 1 1 calc R U . . .
C52 C 0.05400(15) 0.27270(16) 0.90494(13) 0.0410(5) Uani 1 1 d . . . . .
H52A H -0.002285 0.297541 0.881856 0.049 Uiso 1 1 calc R U . . .
C53 C 0.15313(13) 0.24331(13) 0.84858(12) 0.0290(4) Uani 1 1 d . . . . .
H53A H 0.167259 0.247226 0.787125 0.035 Uiso 1 1 calc R U . . .
C54 C 0.23300(13) 0.20689(12) 0.88728(11) 0.0230(3) Uani 1 1 d . . . . .
C55 C 0.64349(14) 0.06568(14) 1.05433(11) 0.0282(4) Uani 1 1 d . . . . .
H55A H 0.581391 0.085974 1.104919 0.042 Uiso 1 1 calc R U . . .
H55B H 0.679665 0.106382 1.039749 0.042 Uiso 1 1 calc R U . . .
H55C H 0.689510 0.001856 1.068596 0.042 Uiso 1 1 calc R U . . .
C56 C 0.94915(17) -0.49118(15) 0.73958(17) 0.0477(6) Uani 1 1 d . . . . .
H56A H 0.929551 -0.542587 0.772615 0.072 Uiso 1 1 calc R U . . .
H56B H 1.002990 -0.491766 0.758104 0.072 Uiso 1 1 calc R U . . .
H56C H 0.975729 -0.498000 0.676779 0.072 Uiso 1 1 calc R U . . .
C57 C 0.42537(15) -0.29580(15) 0.82353(12) 0.0345(4) Uani 1 1 d . . . . .
C58 C 0.33214(19) -0.2712(2) 0.80744(16) 0.0569(7) Uani 1 1 d . . . . .
H58A H 0.315781 -0.230168 0.757883 0.068 Uiso 1 1 calc R U . . .
C59 C 0.26635(19) -0.3093(2) 0.86662(16) 0.0595(7) Uani 1 1 d . . . . .
H59A H 0.203622 -0.295669 0.856701 0.071 Uiso 1 1 calc R U . . .
C60 C 0.28790(17) -0.36845(17) 0.94229(15) 0.0462(5) Uani 1 1 d . . . . .
H60A H 0.238445 -0.391681 0.982264 0.055 Uiso 1 1 calc R U . . .
C61 C 0.37743(16) -0.39286(15) 0.95925(14) 0.0364(4) Uani 1 1 d . . . . .
H61A H 0.392112 -0.432992 1.009725 0.044 Uiso 1 1 calc R U . . .
C62 C 0.44762(14) -0.35539(13) 0.89786(12) 0.0277(4) Uani 1 1 d . . . . .
C63 C 0.81598(13) -0.08408(13) 0.62309(11) 0.0252(3) Uani 1 1 d . . . . .
H63A H 0.853944 -0.151397 0.617642 0.030 Uiso 1 1 calc R U . . .
H63B H 0.867474 -0.057331 0.607380 0.030 Uiso 1 1 calc R U . . .
C64 C 0.75142(14) -0.03908(14) 0.56102(11) 0.0303(4) Uani 1 1 d . . . . .
H64A H 0.721822 0.029109 0.560190 0.036 Uiso 1 1 calc R U . . .
H64B H 0.796322 -0.054946 0.500956 0.036 Uiso 1 1 calc R U . . .
C65 C 0.59769(16) -0.01592(16) 0.53210(13) 0.0379(5) Uani 1 1 d . . . . .
H65A H 0.638601 -0.022763 0.470288 0.057 Uiso 1 1 calc R U . . .
H65B H 0.565563 0.049615 0.541703 0.057 Uiso 1 1 calc R U . . .
H65C H 0.543594 -0.038681 0.547495 0.057 Uiso 1 1 calc R U . . .
C66 C 0.70590(16) -0.16889(14) 0.57745(13) 0.0363(4) Uani 1 1 d . . . . .
H66A H 0.744238 -0.178937 0.515724 0.054 Uiso 1 1 calc R U . . .
H66B H 0.647806 -0.187291 0.596589 0.054 Uiso 1 1 calc R U . . .
H66C H 0.752160 -0.206173 0.613254 0.054 Uiso 1 1 calc R U . . .
C67 C 0.36613(13) 0.04653(13) 0.70542(10) 0.0237(3) Uani 1 1 d . . . . .
C68 C 0.27191(14) 0.02725(14) 0.72410(13) 0.0334(4) Uani 1 1 d . . . . .
H68A H 0.294299 -0.035296 0.710078 0.050 Uiso 1 1 calc R U . . .
H68B H 0.228888 0.072648 0.688044 0.050 Uiso 1 1 calc R U . . .
H68C H 0.231629 0.031920 0.786244 0.050 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
Zn1 O2 1.9263(12) . ?
Zn1 O1 1.9601(11) . ?
Zn1 O3 2.0842(13) . ?
Zn1 N8 2.1023(15) . ?
Zn1 N7 2.2680(14) . ?
Zn2 O4 2.0212(12) . ?
Zn2 O5 2.0314(11) . ?
Zn2 O7 2.0472(12) . ?
Zn2 O1 2.1216(11) . ?
Zn2 N1 2.1866(14) . ?
Zn2 N11 2.2449(13) . ?
Zn3 O6 1.9432(12) . ?
Zn3 O5 1.9866(11) . ?
Zn3 O8 2.0487(12) . ?
Zn3 N16 2.1133(15) . ?
Zn3 N15 2.2812(13) . ?
O1 C1 1.332(2) . ?
O2 C14 1.315(2) . ?
O3 C33 1.247(2) . ?
O4 C33 1.262(2) . ?
O5 C35 1.3407(18) . ?
O6 C48 1.307(2) . ?
O7 C67 1.257(2) . ?
O8 C67 1.256(2) . ?
N1 N2 1.335(2) . ?
N1 C15 1.358(2) . ?
N2 N3 1.334(2) . ?
N2 C2 1.433(2) . ?
N3 C20 1.359(2) . ?
N4 N5 1.326(2) . ?
N4 C28 1.362(3) . ?
N5 N6 1.333(2) . ?
N5 C13 1.440(2) . ?
N6 C23 1.360(2) . ?
N7 C29 1.479(2) . ?
N7 C8 1.491(2) . ?
N7 C7 1.4968(19) . ?
N8 C30 1.480(2) . ?
N8 C31 1.481(2) . ?
N8 C32 1.487(3) . ?
N9 N10 1.3270(18) . ?
N9 C49 1.353(2) . ?
N10 N11 1.3439(18) . ?
N10 C36 1.432(2) . ?
N11 C54 1.350(2) . ?
N12 N13 1.323(2) . ?
N12 C57 1.357(2) . ?
N13 N14 1.327(2) . ?
N13 C47 1.436(2) . ?
N14 C62 1.351(2) . ?
N15 C63 1.481(2) . ?
N15 C42 1.485(2) . ?
N15 C41 1.490(2) . ?
N16 C66 1.472(3) . ?
N16 C65 1.479(2) . ?
N16 C64 1.485(2) . ?
C1 C2 1.398(2) . ?
C1 C6 1.413(2) . ?
C2 C3 1.392(2) . ?
C3 C4 1.383(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(3) . ?
C4 C21 1.515(3) . ?
C5 C6 1.394(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.505(2) . ?
C7 H7B 0.9900 . ?
C7 H7C 0.9900 . ?
C8 C9 1.509(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.393(2) . ?
C9 C14 1.418(2) . ?
C10 C11 1.397(2) . ?
C10 H10B 0.9500 . ?
C11 C12 1.387(3) . ?
C11 C22 1.510(2) . ?
C12 C13 1.385(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.409(2) . ?
C15 C20 1.402(3) . ?
C15 C16 1.409(3) . ?
C16 C17 1.376(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.422(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.367(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.422(3) . ?
C19 H19A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.400(3) . ?
C23 C24 1.411(3) . ?
C24 C25 1.366(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.418(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.350(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.420(3) . ?
C27 H27A 0.9500 . ?
C29 C30 1.523(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.407(2) . ?
C35 C40 1.410(2) . ?
C36 C37 1.399(2) . ?
C37 C38 1.386(2) . ?
C37 H37A 0.9500 . ?
C38 C39 1.400(2) . ?
C38 C55 1.514(2) . ?
C39 C40 1.385(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.508(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.503(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.388(2) . ?
C43 C48 1.427(2) . ?
C44 C45 1.402(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.386(3) . ?
C45 C56 1.504(3) . ?
C46 C47 1.384(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.409(2) . ?
C49 C54 1.403(2) . ?
C49 C50 1.413(2) . ?
C50 C51 1.365(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.413(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.370(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.411(2) . ?
C53 H53A 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.404(3) . ?
C57 C58 1.405(3) . ?
C58 C59 1.364(3) . ?
C58 H58A 0.9500 . ?
C59 C60 1.417(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.359(3) . ?
C60 H60A 0.9500 . ?
C61 C62 1.415(3) . ?
C61 H61A 0.9500 . ?
C63 C64 1.514(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.516(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 123.62(5) . . ?
O2 Zn1 O3 93.10(5) . . ?
O1 Zn1 O3 92.54(5) . . ?
O2 Zn1 N8 118.08(6) . . ?
O1 Zn1 N8 117.77(5) . . ?
O3 Zn1 N8 91.57(6) . . ?
O2 Zn1 N7 92.37(5) . . ?
O1 Zn1 N7 88.55(5) . . ?
O3 Zn1 N7 172.62(5) . . ?
N8 Zn1 N7 81.47(6) . . ?
O4 Zn2 O5 93.25(5) . . ?
O4 Zn2 O7 94.77(5) . . ?
O5 Zn2 O7 99.63(5) . . ?
O4 Zn2 O1 95.37(5) . . ?
O5 Zn2 O1 93.44(4) . . ?
O7 Zn2 O1 162.95(5) . . ?
O4 Zn2 N1 95.27(5) . . ?
O5 Zn2 N1 168.52(5) . . ?
O7 Zn2 N1 87.33(5) . . ?
O1 Zn2 N1 78.13(5) . . ?
O4 Zn2 N11 170.99(5) . . ?
O5 Zn2 N11 77.83(5) . . ?
O7 Zn2 N11 85.56(5) . . ?
O1 Zn2 N11 86.55(5) . . ?
N1 Zn2 N11 93.74(5) . . ?
O6 Zn3 O5 119.09(5) . . ?
O6 Zn3 O8 94.51(5) . . ?
O5 Zn3 O8 92.50(5) . . ?
O6 Zn3 N16 118.35(6) . . ?
O5 Zn3 N16 121.24(5) . . ?
O8 Zn3 N16 94.46(5) . . ?
O6 Zn3 N15 89.60(5) . . ?
O5 Zn3 N15 88.04(5) . . ?
O8 Zn3 N15 174.96(5) . . ?
N16 Zn3 N15 81.00(5) . . ?
C1 O1 Zn1 118.27(10) . . ?
C1 O1 Zn2 119.08(9) . . ?
Zn1 O1 Zn2 120.52(5) . . ?
C14 O2 Zn1 118.33(11) . . ?
C33 O3 Zn1 122.87(11) . . ?
C33 O4 Zn2 131.64(12) . . ?
C35 O5 Zn3 115.69(10) . . ?
C35 O5 Zn2 122.45(10) . . ?
Zn3 O5 Zn2 120.89(5) . . ?
C48 O6 Zn3 118.18(10) . . ?
C67 O7 Zn2 127.01(11) . . ?
C67 O8 Zn3 137.31(11) . . ?
N2 N1 C15 103.45(14) . . ?
N2 N1 Zn2 123.53(11) . . ?
C15 N1 Zn2 132.46(12) . . ?
N3 N2 N1 116.61(14) . . ?
N3 N2 C2 120.21(15) . . ?
N1 N2 C2 123.09(14) . . ?
N2 N3 C20 102.64(15) . . ?
N5 N4 C28 101.97(16) . . ?
N4 N5 N6 117.87(15) . . ?
N4 N5 C13 121.30(16) . . ?
N6 N5 C13 120.81(14) . . ?
N5 N6 C23 102.54(15) . . ?
C29 N7 C8 112.22(13) . . ?
C29 N7 C7 110.99(13) . . ?
C8 N7 C7 106.77(12) . . ?
C29 N7 Zn1 106.87(10) . . ?
C8 N7 Zn1 108.47(10) . . ?
C7 N7 Zn1 111.56(10) . . ?
C30 N8 C31 109.01(14) . . ?
C30 N8 C32 110.80(17) . . ?
C31 N8 C32 109.12(15) . . ?
C30 N8 Zn1 108.10(11) . . ?
C31 N8 Zn1 109.31(13) . . ?
C32 N8 Zn1 110.46(11) . . ?
N10 N9 C49 103.11(13) . . ?
N9 N10 N11 116.04(13) . . ?
N9 N10 C36 120.58(13) . . ?
N11 N10 C36 123.37(13) . . ?
N10 N11 C54 103.64(13) . . ?
N10 N11 Zn2 124.27(10) . . ?
C54 N11 Zn2 130.19(11) . . ?
N13 N12 C57 102.15(15) . . ?
N12 N13 N14 117.94(14) . . ?
N12 N13 C47 122.33(15) . . ?
N14 N13 C47 119.69(14) . . ?
N13 N14 C62 102.57(15) . . ?
C63 N15 C42 111.17(13) . . ?
C63 N15 C41 109.58(12) . . ?
C42 N15 C41 109.41(12) . . ?
C63 N15 Zn3 107.08(9) . . ?
C42 N15 Zn3 110.35(9) . . ?
C41 N15 Zn3 109.21(9) . . ?
C66 N16 C65 108.05(15) . . ?
C66 N16 C64 111.64(15) . . ?
C65 N16 C64 109.45(15) . . ?
C66 N16 Zn3 110.66(12) . . ?
C65 N16 Zn3 111.85(11) . . ?
C64 N16 Zn3 105.21(10) . . ?
O1 C1 C2 122.06(15) . . ?
O1 C1 C6 120.83(15) . . ?
C2 C1 C6 117.11(15) . . ?
C3 C2 C1 122.49(16) . . ?
C3 C2 N2 118.59(15) . . ?
C1 C2 N2 118.87(15) . . ?
C4 C3 C2 119.67(17) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 118.38(16) . . ?
C3 C4 C21 120.29(17) . . ?
C5 C4 C21 121.30(18) . . ?
C6 C5 C4 122.15(17) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C5 C6 C1 119.21(16) . . ?
C5 C6 C7 121.74(15) . . ?
C1 C6 C7 118.94(15) . . ?
N7 C7 C6 114.12(13) . . ?
N7 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
N7 C7 H7C 108.7 . . ?
C6 C7 H7C 108.7 . . ?
H7B C7 H7C 107.6 . . ?
N7 C8 C9 116.99(14) . . ?
N7 C8 H8A 108.0 . . ?
C9 C8 H8A 108.0 . . ?
N7 C8 H8B 108.0 . . ?
C9 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C14 120.04(15) . . ?
C10 C9 C8 121.26(16) . . ?
C14 C9 C8 118.32(14) . . ?
C9 C10 C11 122.89(17) . . ?
C9 C10 H10B 118.6 . . ?
C11 C10 H10B 118.6 . . ?
C12 C11 C10 117.23(16) . . ?
C12 C11 C22 120.80(16) . . ?
C10 C11 C22 121.90(17) . . ?
C13 C12 C11 120.72(16) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 123.08(16) . . ?
C12 C13 N5 118.83(15) . . ?
C14 C13 N5 118.09(15) . . ?
O2 C14 C13 120.78(16) . . ?
O2 C14 C9 123.18(15) . . ?
C13 C14 C9 116.04(15) . . ?
N1 C15 C20 107.98(16) . . ?
N1 C15 C16 130.39(17) . . ?
C20 C15 C16 121.61(16) . . ?
C17 C16 C15 116.44(18) . . ?
C17 C16 H16A 121.8 . . ?
C15 C16 H16A 121.8 . . ?
C16 C17 C18 121.80(19) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C19 C18 C17 122.71(18) . . ?
C19 C18 H18A 118.6 . . ?
C17 C18 H18A 118.6 . . ?
C18 C19 C20 115.81(19) . . ?
C18 C19 H19A 122.1 . . ?
C20 C19 H19A 122.1 . . ?
N3 C20 C15 109.31(15) . . ?
N3 C20 C19 129.08(18) . . ?
C15 C20 C19 121.61(18) . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C28 108.25(17) . . ?
N6 C23 C24 130.00(19) . . ?
C28 C23 C24 121.70(18) . . ?
C25 C24 C23 116.7(2) . . ?
C25 C24 H24A 121.7 . . ?
C23 C24 H24A 121.7 . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C27 C26 C25 123.0(2) . . ?
C27 C26 H26A 118.5 . . ?
C25 C26 H26A 118.5 . . ?
C26 C27 C28 116.7(2) . . ?
C26 C27 H27A 121.7 . . ?
C28 C27 H27A 121.7 . . ?
N4 C28 C23 109.37(16) . . ?
N4 C28 C27 130.0(2) . . ?
C23 C28 C27 120.6(2) . . ?
N7 C29 C30 111.22(15) . . ?
N7 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
N7 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N8 C30 C29 111.17(14) . . ?
N8 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
N8 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 O4 126.04(16) . . ?
O3 C33 C34 118.16(17) . . ?
O4 C33 C34 115.80(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 C36 123.81(14) . . ?
O5 C35 C40 118.89(14) . . ?
C36 C35 C40 117.30(14) . . ?
C37 C36 C35 121.61(14) . . ?
C37 C36 N10 117.56(14) . . ?
C35 C36 N10 120.82(14) . . ?
C38 C37 C36 120.45(15) . . ?
C38 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C37 C38 C39 118.24(15) . . ?
C37 C38 C55 121.11(15) . . ?
C39 C38 C55 120.64(15) . . ?
C40 C39 C38 121.93(15) . . ?
C40 C39 H39A 119.0 . . ?
C38 C39 H39A 119.0 . . ?
C39 C40 C35 120.43(14) . . ?
C39 C40 C41 121.83(14) . . ?
C35 C40 C41 117.73(14) . . ?
N15 C41 C40 112.46(12) . . ?
N15 C41 H41A 109.1 . . ?
C40 C41 H41A 109.1 . . ?
N15 C41 H41B 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
N15 C42 C43 114.50(13) . . ?
N15 C42 H42A 108.6 . . ?
C43 C42 H42A 108.6 . . ?
N15 C42 H42B 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C44 C43 C48 120.60(16) . . ?
C44 C43 C42 121.49(15) . . ?
C48 C43 C42 117.71(15) . . ?
C43 C44 C45 122.31(16) . . ?
C43 C44 H44A 118.8 . . ?
C45 C44 H44A 118.8 . . ?
C46 C45 C44 117.58(17) . . ?
C46 C45 C56 120.52(18) . . ?
C44 C45 C56 121.87(18) . . ?
C45 C46 C47 120.70(17) . . ?
C45 C46 H46A 119.7 . . ?
C47 C46 H46A 119.7 . . ?
C46 C47 C48 123.28(16) . . ?
C46 C47 N13 117.45(16) . . ?
C48 C47 N13 119.21(15) . . ?
O6 C48 C47 122.09(15) . . ?
O6 C48 C43 122.40(15) . . ?
C47 C48 C43 115.50(15) . . ?
N9 C49 C54 109.29(15) . . ?
N9 C49 C50 130.10(17) . . ?
C54 C49 C50 120.61(17) . . ?
C51 C50 C49 116.64(19) . . ?
C51 C50 H50A 121.7 . . ?
C49 C50 H50A 121.7 . . ?
C50 C51 C52 122.52(18) . . ?
C50 C51 H51A 118.7 . . ?
C52 C51 H51A 118.7 . . ?
C53 C52 C51 122.05(18) . . ?
C53 C52 H52A 119.0 . . ?
C51 C52 H52A 119.0 . . ?
C52 C53 C54 116.01(17) . . ?
C52 C53 H53A 122.0 . . ?
C54 C53 H53A 122.0 . . ?
N11 C54 C49 107.91(15) . . ?
N11 C54 C53 129.92(16) . . ?
C49 C54 C53 122.17(16) . . ?
C38 C55 H55A 109.5 . . ?
C38 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C38 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C45 C56 H56A 109.5 . . ?
C45 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C45 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N12 C57 C62 108.84(17) . . ?
N12 C57 C58 130.2(2) . . ?
C62 C57 C58 120.99(18) . . ?
C59 C58 C57 116.6(2) . . ?
C59 C58 H58A 121.7 . . ?
C57 C58 H58A 121.7 . . ?
C58 C59 C60 122.6(2) . . ?
C58 C59 H59A 118.7 . . ?
C60 C59 H59A 118.7 . . ?
C61 C60 C59 121.8(2) . . ?
C61 C60 H60A 119.1 . . ?
C59 C60 H60A 119.1 . . ?
C60 C61 C62 116.5(2) . . ?
C60 C61 H61A 121.7 . . ?
C62 C61 H61A 121.7 . . ?
N14 C62 C57 108.49(16) . . ?
N14 C62 C61 129.98(18) . . ?
C57 C62 C61 121.51(18) . . ?
N15 C63 C64 110.25(14) . . ?
N15 C63 H63A 109.6 . . ?
C64 C63 H63A 109.6 . . ?
N15 C63 H63B 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
N16 C64 C63 111.44(15) . . ?
N16 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
N16 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
N16 C65 H65A 109.5 . . ?
N16 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N16 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N16 C66 H66A 109.5 . . ?
N16 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N16 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O8 C67 O7 126.60(15) . . ?
O8 C67 C68 116.12(16) . . ?
O7 C67 C68 117.28(16) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_refine_diff_density_max         1.291
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.059

