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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1996487'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Paderborn
Germany
;
_audit_update_record             
;
2020-04-12 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H84 Cl10 I4 N14'
_chemical_formula_weight         1923.56

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'
I I -0.4742 1.8119 '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                   11.5044(19)
_cell_length_b                   17.383(3)
_cell_length_c                   22.708(4)
_cell_angle_alpha                69.113(3)
_cell_angle_beta                 85.019(3)
_cell_angle_gamma                88.293(3)
_cell_volume                     4226.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    11549
_cell_measurement_theta_min      0.96
_cell_measurement_theta_max      25.44

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.835
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35126
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.963
_diffrn_reflns_theta_max         25.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15512
_reflns_number_gt                11549
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Smart Software'
_computing_cell_refinement       'Saint +'
_computing_data_reduction        'Saint +'
_computing_structure_solution    ShelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1129P)²+32.9330P] 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         15512
_refine_ls_number_parameters     881
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2154
_refine_ls_wR_factor_gt          0.1987
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_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
C1 C 0.0712(7) 0.5354(5) 0.3848(4) 0.0288(18) Uani 1 1 d . . . . .
H1 H 0.0183 0.4920 0.3978 0.035 Uiso 1 1 calc R U . . .
C1A C 0.4908(7) 1.0806(5) -0.1007(4) 0.0280(17) Uani 1 1 d . . . . .
H1A H 0.4163 1.0644 -0.0816 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5119(7) 0.3909(5) 0.5840(4) 0.0263(17) Uani 1 1 d . . . . .
H2 H 0.5847 0.4125 0.5655 0.032 Uiso 1 1 calc R U . . .
C2A C 0.9412(8) 0.8514(6) 0.0705(4) 0.036(2) Uani 1 1 d . . . . .
H2A H 0.9988 0.8517 0.0390 0.043 Uiso 1 1 calc R U . . .
C3 C 0.0557(7) 0.6110(5) 0.3894(4) 0.0268(17) Uani 1 1 d . . . . .
C3A C 0.5416(7) 1.1557(5) -0.1160(4) 0.0295(18) Uani 1 1 d . . . . .
C4 C 0.4522(7) 0.4002(5) 0.6353(4) 0.0273(17) Uani 1 1 d . . . . .
C4A C 0.9476(7) 0.8875(5) 0.1141(4) 0.0303(18) Uani 1 1 d . . . . .
C5 C -0.0257(8) 0.6650(5) 0.4135(5) 0.037(2) Uani 1 1 d . . . . .
H5A H -0.0417 0.6417 0.4591 0.044 Uiso 1 1 calc R U . . .
H5B H -0.0988 0.6741 0.3937 0.044 Uiso 1 1 calc R U . . .
C5A C 0.5267(9) 1.2415(5) -0.1151(5) 0.042(2) Uani 1 1 d . . . . .
H5A1 H 0.5330 1.2428 -0.0732 0.050 Uiso 1 1 calc R U . . .
H5A2 H 0.4524 1.2649 -0.1300 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4512(8) 0.4392(6) 0.6846(4) 0.040(2) Uani 1 1 d . . . . .
H6A H 0.4374 0.4980 0.6666 0.048 Uiso 1 1 calc R U . . .
H6B H 0.5241 0.4296 0.7046 0.048 Uiso 1 1 calc R U . . .
C6A C 1.0182(8) 0.9383(6) 0.1382(5) 0.046(2) Uani 1 1 d . . . . .
H6A1 H 1.0335 0.9925 0.1066 0.055 Uiso 1 1 calc R U . . .
H6A2 H 1.0917 0.9118 0.1515 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0455(10) 0.7442(7) 0.3935(7) 0.064(3) Uani 1 1 d . . . . .
H7A H 0.0069 0.7876 0.3614 0.077 Uiso 1 1 calc R U . . .
H7B H 0.0498 0.7611 0.4296 0.077 Uiso 1 1 calc R U . . .
C7A C 0.6313(9) 1.2873(6) -0.1622(5) 0.053(3) Uani 1 1 d . . . . .
H7A1 H 0.6052 1.3155 -0.2041 0.064 Uiso 1 1 calc R U . . .
H7A2 H 0.6644 1.3277 -0.1480 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3484(9) 0.3946(7) 0.7322(4) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.3772 0.3507 0.7679 0.058 Uiso 1 1 calc R U . . .
H8B H 0.3045 0.4330 0.7477 0.058 Uiso 1 1 calc R U . . .
C8A C 0.9383(10) 0.9431(8) 0.1949(5) 0.057(3) Uani 1 1 d . . . . .
H8A1 H 0.9760 0.9169 0.2337 0.069 Uiso 1 1 calc R U . . .
H8A2 H 0.9242 1.0003 0.1900 0.069 Uiso 1 1 calc R U . . .
C9 C 0.1635(11) 0.7325(6) 0.3684(7) 0.070(4) Uani 1 1 d . . . . .
H9A H 0.2212 0.7350 0.3964 0.084 Uiso 1 1 calc R U . . .
H9B H 0.1822 0.7734 0.3267 0.084 Uiso 1 1 calc R U . . .
C9A C 0.7218(9) 1.2221(6) -0.1638(5) 0.052(3) Uani 1 1 d . . . . .
H9A1 H 0.7585 1.2334 -0.2062 0.062 Uiso 1 1 calc R U . . .
H9A2 H 0.7813 1.2178 -0.1351 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2711(9) 0.3595(7) 0.6959(4) 0.045(2) Uani 1 1 d . . . . .
H10A H 0.2434 0.3046 0.7215 0.054 Uiso 1 1 calc R U . . .
H10B H 0.2049 0.3949 0.6811 0.054 Uiso 1 1 calc R U . . .
C10A C 0.8279(13) 0.9022(10) 0.1984(7) 0.081(4) Uani 1 1 d . U . . .
H10C H 0.8126 0.8589 0.2393 0.097 Uiso 1 1 calc R U . . .
H10D H 0.7638 0.9411 0.1913 0.097 Uiso 1 1 calc R U . . .
C11 C 0.3115(7) 0.4189(5) 0.3794(4) 0.0255(16) Uani 1 1 d . . . . .
C11A C 0.6151(7) 0.8862(5) -0.0749(4) 0.0293(18) Uani 1 1 d . . . . .
C12 C 0.2400(7) 0.4739(5) 0.3386(4) 0.0270(17) Uani 1 1 d . . . . .
C12A C 0.5602(8) 0.9520(5) -0.1188(4) 0.0308(18) Uani 1 1 d . . . . .
C13 C 0.2246(7) 0.4696(5) 0.2804(4) 0.0292(18) Uani 1 1 d . . . . .
H13 H 0.1756 0.5072 0.2538 0.035 Uiso 1 1 calc R U . . .
C13A C 0.4919(9) 0.9395(6) -0.1608(4) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.4552 0.9841 -0.1892 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2818(8) 0.4093(5) 0.2605(4) 0.0304(18) Uani 1 1 d . . . . .
C14A C 0.4764(9) 0.8603(6) -0.1619(4) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.3568(8) 0.3552(5) 0.3010(4) 0.0304(18) Uani 1 1 d . . . . .
H15 H 0.3978 0.3160 0.2885 0.037 Uiso 1 1 calc R U . . .
C15A C 0.5294(8) 0.7942(6) -0.1187(4) 0.039(2) Uani 1 1 d . . . . .
H15A H 0.5182 0.7411 -0.1180 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3705(7) 0.3593(5) 0.3597(4) 0.0279(17) Uani 1 1 d . . . . .
C16A C 0.5998(8) 0.8073(5) -0.0758(4) 0.0316(19) Uani 1 1 d . . . . .
C17 C 0.4407(7) 0.3120(5) 0.4121(4) 0.0288(18) Uani 1 1 d . . . . .
C17A C 0.6660(7) 0.7520(5) -0.0262(4) 0.0293(18) Uani 1 1 d . . . . .
C18 C 0.5154(8) 0.2459(5) 0.4217(4) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.5297 0.2235 0.3902 0.042 Uiso 1 1 calc R U . . .
C18A C 0.6848(8) 0.6674(5) -0.0035(4) 0.0308(18) Uani 1 1 d . . . . .
H18A H 0.6510 0.6348 -0.0222 0.037 Uiso 1 1 calc R U . . .
C19 C 0.5696(8) 0.2119(5) 0.4776(4) 0.035(2) Uani 1 1 d . . . . .
C19A C 0.7541(7) 0.6307(5) 0.0471(4) 0.0298(18) Uani 1 1 d . . . . .
C20 C 0.5432(8) 0.2458(5) 0.5249(4) 0.0314(19) Uani 1 1 d . . . . .
H20 H 0.5777 0.2240 0.5630 0.038 Uiso 1 1 calc R U . . .
C20A C 0.8044(8) 0.6819(5) 0.0735(4) 0.0305(18) Uani 1 1 d . . . . .
H20A H 0.8513 0.6589 0.1067 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4672(8) 0.3107(5) 0.5159(4) 0.0298(18) Uani 1 1 d . . . . .
C21A C 0.7859(7) 0.7659(5) 0.0511(4) 0.0276(17) Uani 1 1 d . . . . .
C22 C 0.4153(7) 0.3459(5) 0.4594(4) 0.0263(17) Uani 1 1 d . . . . .
C22A C 0.7183(7) 0.8024(5) 0.0011(4) 0.0267(17) Uani 1 1 d . . . . .
C23 C 0.2663(9) 0.4045(6) 0.1957(4) 0.040(2) Uani 1 1 d . . . . .
C23A C 0.4003(11) 0.8515(6) -0.2111(5) 0.056(3) Uani 1 1 d . . . . .
C24 C 0.2503(12) 0.3153(8) 0.2009(6) 0.070(4) Uani 1 1 d . . . . .
H24A H 0.1783 0.2942 0.2253 0.105 Uiso 1 1 calc R U . . .
H24B H 0.3141 0.2827 0.2212 0.105 Uiso 1 1 calc R U . . .
H24C H 0.2484 0.3131 0.1593 0.105 Uiso 1 1 calc R U . . .
C24A C 0.4620(17) 0.8877(11) -0.2759(6) 0.104(6) Uani 1 1 d . . . . .
H24D H 0.4118 0.8852 -0.3068 0.157 Uiso 1 1 calc R U . . .
H24E H 0.5319 0.8571 -0.2783 0.157 Uiso 1 1 calc R U . . .
H24F H 0.4816 0.9441 -0.2842 0.157 Uiso 1 1 calc R U . . .
C25 C 0.3774(11) 0.4378(8) 0.1535(5) 0.065(3) Uani 1 1 d . . . . .
H25A H 0.3683 0.4390 0.1116 0.097 Uiso 1 1 calc R U . . .
H25B H 0.4419 0.4028 0.1703 0.097 Uiso 1 1 calc R U . . .
H25C H 0.3921 0.4925 0.1521 0.097 Uiso 1 1 calc R U . . .
C25A C 0.2855(15) 0.8935(10) -0.2083(9) 0.108(7) Uani 1 1 d . . . . .
H25D H 0.2986 0.9492 -0.2117 0.162 Uiso 1 1 calc R U . . .
H25E H 0.2419 0.8647 -0.1689 0.162 Uiso 1 1 calc R U . . .
H25F H 0.2423 0.8934 -0.2426 0.162 Uiso 1 1 calc R U . . .
C26 C 0.1629(12) 0.4545(9) 0.1654(6) 0.073(4) Uani 1 1 d . . . . .
H26A H 0.0929 0.4343 0.1922 0.109 Uiso 1 1 calc R U . . .
H26B H 0.1562 0.4495 0.1251 0.109 Uiso 1 1 calc R U . . .
H26C H 0.1741 0.5113 0.1597 0.109 Uiso 1 1 calc R U . . .
C26A C 0.3769(13) 0.7584(8) -0.1997(8) 0.087(5) Uani 1 1 d . . . . .
H26D H 0.3374 0.7546 -0.2341 0.130 Uiso 1 1 calc R U . . .
H26E H 0.3291 0.7344 -0.1609 0.130 Uiso 1 1 calc R U . . .
H26F H 0.4497 0.7295 -0.1972 0.130 Uiso 1 1 calc R U . . .
C27 C 0.6547(9) 0.1379(6) 0.4911(4) 0.041(2) Uani 1 1 d . . . . .
C27A C 0.7738(9) 0.5378(5) 0.0720(4) 0.038(2) Uani 1 1 d . . . . .
C28 C 0.6033(10) 0.0656(6) 0.5481(5) 0.056(3) Uani 1 1 d . . . . .
H28A H 0.6560 0.0198 0.5568 0.084 Uiso 1 1 calc R U . . .
H28B H 0.5297 0.0499 0.5388 0.084 Uiso 1 1 calc R U . . .
H28C H 0.5920 0.0820 0.5844 0.084 Uiso 1 1 calc R U . . .
C29 C 0.6745(11) 0.1098(7) 0.4333(5) 0.058(3) Uani 1 1 d . . . . .
H29A H 0.7045 0.1550 0.3970 0.086 Uiso 1 1 calc R U . . .
H29B H 0.6018 0.0917 0.4248 0.086 Uiso 1 1 calc R U . . .
H29C H 0.7294 0.0652 0.4423 0.086 Uiso 1 1 calc R U . . .
C30 C 0.7709(10) 0.1634(7) 0.5049(6) 0.054(3) Uani 1 1 d . . . . .
H30A H 0.7590 0.1858 0.5379 0.081 Uiso 1 1 calc R U . . .
H30B H 0.8063 0.2043 0.4674 0.081 Uiso 1 1 calc R U . . .
H30C H 0.8211 0.1162 0.5180 0.081 Uiso 1 1 calc R U . . .
C100 C 0.2422(13) 1.0029(9) 0.2682(7) 0.089(5) Uani 1 1 d . . . . .
H10E H 0.3075 1.0144 0.2881 0.107 Uiso 1 1 calc R U . . .
H10F H 0.2704 0.9674 0.2453 0.107 Uiso 1 1 calc R U . . .
C200 C 0.7139(16) 0.8836(12) 0.3969(8) 0.104(6) Uani 1 1 d . . . . .
H20B H 0.6464 0.9195 0.3881 0.125 Uiso 1 1 calc R U . . .
H20C H 0.6963 0.8346 0.3883 0.125 Uiso 1 1 calc R U . . .
C300 C -0.0496(15) 0.7539(10) -0.0976(8) 0.091(5) Uani 1 1 d . . . . .
H30D H -0.0786 0.7159 -0.0564 0.109 Uiso 1 1 calc R U . . .
H30E H -0.1160 0.7739 -0.1225 0.109 Uiso 1 1 calc R U . . .
C400 C 0.2712(13) 0.6952(9) 0.0026(8) 0.094(4) Uani 1 1 d . U . . .
H40A H 0.2456 0.6987 -0.0379 0.112 Uiso 1 1 calc R U . . .
H40B H 0.2975 0.7501 -0.0033 0.112 Uiso 1 1 calc R U . . .
C500 C -0.1919(18) 0.3530(14) 0.3241(14) 0.217(18) Uani 1 1 d . . . . .
H50A H -0.1466 0.3074 0.3192 0.261 Uiso 1 1 calc R U . . .
H50B H -0.2145 0.3392 0.3689 0.261 Uiso 1 1 calc R U . . .
N00G N 0.5731(6) 1.0341(4) -0.1195(3) 0.0295(15) Uani 1 1 d . . . . .
N00H N 0.8371(6) 0.8154(4) 0.0814(3) 0.0247(14) Uani 1 1 d . . . . .
N00L N 0.8438(6) 0.8683(5) 0.1485(4) 0.0379(18) Uani 1 1 d . . . . .
N00M N 0.6491(6) 1.1478(4) -0.1429(3) 0.0333(16) Uani 1 1 d . . . . .
N00Q N 0.6720(6) 1.0752(4) -0.1455(3) 0.0331(16) Uani 1 1 d . . . . .
N00S N 0.7740(6) 0.8251(5) 0.1308(4) 0.0401(19) Uani 1 1 d . . . . .
N1 N 0.1797(6) 0.5373(4) 0.3571(3) 0.0231(14) Uani 1 1 d . . . . .
N2 N 0.4420(6) 0.3429(4) 0.5654(3) 0.0259(14) Uani 1 1 d . . . . .
N3 N 0.2346(6) 0.6083(4) 0.3444(4) 0.0344(17) Uani 1 1 d . . . . .
N4 N 0.3427(6) 0.3223(4) 0.6017(3) 0.0330(16) Uani 1 1 d . . . . .
N5 N 0.1567(6) 0.6498(4) 0.3657(4) 0.0330(16) Uani 1 1 d . . . . .
N6 N 0.3528(6) 0.3582(4) 0.6433(3) 0.0288(15) Uani 1 1 d . . . . .
N10 N 0.3388(6) 0.4101(4) 0.4393(3) 0.0269(14) Uani 1 1 d . . . . .
H10 H 0.3124 0.4400 0.4606 0.032 Uiso 1 1 calc R U . . .
N10A N 0.6861(6) 0.8837(4) -0.0287(3) 0.0288(15) Uani 1 1 d . . . . .
H10G H 0.7069 0.9252 -0.0198 0.035 Uiso 1 1 calc R U . . .
I1 I 0.22480(5) 0.53717(3) 0.53084(2) 0.03163(16) Uani 1 1 d . . . . .
I2 I 0.51019(6) 0.16575(4) 0.71342(3) 0.04133(18) Uani 1 1 d . . . . .
I3 I 0.76418(5) 1.05787(3) 0.01257(3) 0.03693(17) Uani 1 1 d . . . . .
I4 I -0.00822(5) 0.33867(4) 0.78589(3) 0.04230(18) Uani 1 1 d . . . . .
Cl10 Cl 0.1400(3) 0.9510(2) 0.32545(16) 0.0728(9) Uani 1 1 d . . . . .
Cl11 Cl 0.1977(6) 1.0917(3) 0.2160(3) 0.175(3) Uani 1 1 d . . . . .
Cl20 Cl 0.7348(6) 0.8566(4) 0.4727(2) 0.160(3) Uani 1 1 d . . . . .
Cl21 Cl 0.8274(4) 0.9318(3) 0.3477(2) 0.0996(13) Uani 1 1 d . . . . .
Cl30 Cl 0.0433(4) 0.7025(3) -0.1342(3) 0.1198(17) Uani 1 1 d . . . . .
Cl31 Cl 0.0188(4) 0.8374(2) -0.0883(2) 0.0928(12) Uani 1 1 d . . . . .
Cl40 Cl 0.1487(3) 0.6840(2) 0.04869(18) 0.0795(10) Uani 1 1 d . . . . .
Cl41 Cl 0.3799(3) 0.6464(2) 0.00807(19) 0.0856(11) Uani 1 1 d . . . . .
Cl50 Cl -0.1013(4) 0.4431(3) 0.2974(2) 0.1073(14) Uani 1 1 d . . . . .
Cl51 Cl -0.2991(6) 0.3623(3) 0.2900(2) 0.1263(18) Uani 1 1 d . . . . .
C28A C 0.8227(15) 0.5129(9) 0.0169(7) 0.044(4) Uani 0.659(17) 1 d . . P A 1
H28D H 0.8465 0.4563 0.0325 0.065 Uiso 0.659(17) 1 calc R U P A 1
H28E H 0.8888 0.5469 -0.0046 0.065 Uiso 0.659(17) 1 calc R U P A 1
H28F H 0.7638 0.5199 -0.0120 0.065 Uiso 0.659(17) 1 calc R U P A 1
C29A C 0.6626(16) 0.4979(9) 0.0997(8) 0.056(5) Uani 0.659(17) 1 d . . P A 1
H29D H 0.6314 0.5182 0.1320 0.084 Uiso 0.659(17) 1 calc R U P A 1
H29E H 0.6739 0.4394 0.1180 0.084 Uiso 0.659(17) 1 calc R U P A 1
H29F H 0.6090 0.5096 0.0675 0.084 Uiso 0.659(17) 1 calc R U P A 1
C30A C 0.8675(18) 0.5153(8) 0.1206(9) 0.055(6) Uani 0.659(17) 1 d . . P A 1
H30F H 0.8408 0.5315 0.1557 0.083 Uiso 0.659(17) 1 calc R U P A 1
H30G H 0.9390 0.5435 0.1007 0.083 Uiso 0.659(17) 1 calc R U P A 1
H30H H 0.8806 0.4569 0.1354 0.083 Uiso 0.659(17) 1 calc R U P A 1
C28B C 0.691(3) 0.4855(16) 0.0474(13) 0.042(8) Uani 0.341(17) 1 d . U P A 2
H28G H 0.6939 0.5079 0.0020 0.063 Uiso 0.341(17) 1 calc R U P A 2
H28H H 0.6118 0.4880 0.0644 0.063 Uiso 0.341(17) 1 calc R U P A 2
H28I H 0.7161 0.4292 0.0609 0.063 Uiso 0.341(17) 1 calc R U P A 2
C29B C 0.752(4) 0.4997(17) 0.1432(15) 0.065(13) Uani 0.341(17) 1 d . . P A 2
H29G H 0.7686 0.4418 0.1567 0.098 Uiso 0.341(17) 1 calc R U P A 2
H29H H 0.6722 0.5079 0.1555 0.098 Uiso 0.341(17) 1 calc R U P A 2
H29I H 0.8021 0.5253 0.1626 0.098 Uiso 0.341(17) 1 calc R U P A 2
C30B C 0.899(3) 0.5189(18) 0.0564(18) 0.058(11) Uani 0.341(17) 1 d . . P A 2
H30I H 0.9159 0.5397 0.0114 0.087 Uiso 0.341(17) 1 calc R U P A 2
H30J H 0.9104 0.4604 0.0726 0.087 Uiso 0.341(17) 1 calc R U P A 2
H30K H 0.9493 0.5446 0.0754 0.087 Uiso 0.341(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.344(10) . ?
C1 C3 1.361(11) . ?
C1 H1 0.9300 . ?
C1A C3A 1.362(12) . ?
C1A N00G 1.364(10) . ?
C1A H1A 0.9300 . ?
C2 C4 1.358(11) . ?
C2 N2 1.368(10) . ?
C2 H2 0.9300 . ?
C2A N00H 1.331(11) . ?
C2A C4A 1.356(12) . ?
C2A H2A 0.9300 . ?
C3 N5 1.332(11) . ?
C3 C5 1.511(11) . ?
C3A N00M 1.357(11) . ?
C3A C5A 1.503(12) . ?
C4 N6 1.340(11) . ?
C4 C6 1.500(12) . ?
C4A N00L 1.350(11) . ?
C4A C6A 1.485(12) . ?
C5 C7 1.526(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5A C7A 1.566(14) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6 C8 1.550(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6A C8A 1.542(15) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7 C9 1.462(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7A C9A 1.524(15) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8 C10 1.538(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8A C10A 1.457(17) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9 N5 1.466(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9A N00M 1.467(12) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10 N6 1.459(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10A N00L 1.449(14) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11 N10 1.378(10) . ?
C11 C12 1.379(11) . ?
C11 C16 1.403(11) . ?
C11A N10A 1.373(10) . ?
C11A C16A 1.397(12) . ?
C11A C12A 1.398(11) . ?
C12 C13 1.377(11) . ?
C12 N1 1.451(10) . ?
C12A C13A 1.366(12) . ?
C12A N00G 1.432(11) . ?
C13 C14 1.408(12) . ?
C13 H13 0.9300 . ?
C13A C14A 1.404(13) . ?
C13A H13A 0.9300 . ?
C14 C15 1.396(11) . ?
C14 C23 1.528(11) . ?
C14A C15A 1.383(13) . ?
C14A C23A 1.529(13) . ?
C15 C16 1.382(11) . ?
C15 H15 0.9300 . ?
C15A C16A 1.399(12) . ?
C15A H15A 0.9300 . ?
C16 C17 1.474(11) . ?
C16A C17A 1.451(11) . ?
C17 C18 1.380(12) . ?
C17 C22 1.405(11) . ?
C17A C18A 1.390(11) . ?
C17A C22A 1.415(11) . ?
C18 C19 1.389(12) . ?
C18 H18 0.9300 . ?
C18A C19A 1.405(11) . ?
C18A H18A 0.9300 . ?
C19 C20 1.406(12) . ?
C19 C27 1.551(12) . ?
C19A C20A 1.398(12) . ?
C19A C27A 1.526(12) . ?
C20 C21 1.372(12) . ?
C20 H20 0.9300 . ?
C20A C21A 1.381(11) . ?
C20A H20A 0.9300 . ?
C21 C22 1.388(11) . ?
C21 N2 1.430(10) . ?
C21A C22A 1.380(11) . ?
C21A N00H 1.442(10) . ?
C22 N10 1.370(10) . ?
C22A N10A 1.386(10) . ?
C23 C26 1.516(14) . ?
C23 C25 1.524(16) . ?
C23 C24 1.528(15) . ?
C23A C25A 1.497(18) . ?
C23A C24A 1.50(2) . ?
C23A C26A 1.572(16) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27 C30 1.512(14) . ?
C27 C28 1.534(14) . ?
C27 C29 1.554(13) . ?
C27A C29A 1.456(19) . ?
C27A C30B 1.50(3) . ?
C27A C29B 1.52(3) . ?
C27A C28A 1.522(17) . ?
C27A C30A 1.551(17) . ?
C27A C28B 1.60(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C100 Cl11 1.675(15) . ?
C100 Cl10 1.688(15) . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C200 Cl20 1.651(16) . ?
C200 Cl21 1.673(17) . ?
C200 H20B 0.9700 . ?
C200 H20C 0.9700 . ?
C300 Cl30 1.717(16) . ?
C300 Cl31 1.758(15) . ?
C300 H30D 0.9700 . ?
C300 H30E 0.9700 . ?
C400 Cl41 1.479(16) . ?
C400 Cl40 1.653(12) . ?
C400 H40A 0.9700 . ?
C400 H40B 0.9700 . ?
C500 Cl51 1.49(2) . ?
C500 Cl50 1.794(19) . ?
C500 H50A 0.9700 . ?
C500 H50B 0.9700 . ?
N00G N00Q 1.336(10) . ?
N00H N00S 1.342(10) . ?
N00L N00S 1.295(10) . ?
N00M N00Q 1.303(10) . ?
N1 N3 1.328(9) . ?
N2 N4 1.328(10) . ?
N3 N5 1.300(10) . ?
N4 N6 1.319(10) . ?
N10 H10 0.8600 . ?
N10A H10G 0.8600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30F 0.9600 . ?
C30A H30G 0.9600 . ?
C30A H30H 0.9600 . ?
C28B H28G 0.9600 . ?
C28B H28H 0.9600 . ?
C28B H28I 0.9600 . ?
C29B H29G 0.9600 . ?
C29B H29H 0.9600 . ?
C29B H29I 0.9600 . ?
C30B H30I 0.9600 . ?
C30B H30J 0.9600 . ?
C30B H30K 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 104.8(7) . . ?
N1 C1 H1 127.6 . . ?
C3 C1 H1 127.6 . . ?
C3A C1A N00G 105.0(7) . . ?
C3A C1A H1A 127.5 . . ?
N00G C1A H1A 127.5 . . ?
C4 C2 N2 105.3(7) . . ?
C4 C2 H2 127.3 . . ?
N2 C2 H2 127.3 . . ?
N00H C2A C4A 107.0(8) . . ?
N00H C2A H2A 126.5 . . ?
C4A C2A H2A 126.5 . . ?
N5 C3 C1 104.5(7) . . ?
N5 C3 C5 110.0(7) . . ?
C1 C3 C5 145.4(8) . . ?
N00M C3A C1A 104.6(7) . . ?
N00M C3A C5A 109.7(8) . . ?
C1A C3A C5A 145.7(8) . . ?
N6 C4 C2 104.9(7) . . ?
N6 C4 C6 109.1(7) . . ?
C2 C4 C6 145.9(8) . . ?
N00L C4A C2A 103.0(7) . . ?
N00L C4A C6A 110.4(8) . . ?
C2A C4A C6A 146.6(9) . . ?
C3 C5 C7 101.3(7) . . ?
C3 C5 H5A 111.5 . . ?
C7 C5 H5A 111.5 . . ?
C3 C5 H5B 111.5 . . ?
C7 C5 H5B 111.5 . . ?
H5A C5 H5B 109.3 . . ?
C3A C5A C7A 101.4(8) . . ?
C3A C5A H5A1 111.5 . . ?
C7A C5A H5A1 111.5 . . ?
C3A C5A H5A2 111.5 . . ?
C7A C5A H5A2 111.5 . . ?
H5A1 C5A H5A2 109.3 . . ?
C4 C6 C8 102.7(8) . . ?
C4 C6 H6A 111.2 . . ?
C8 C6 H6A 111.2 . . ?
C4 C6 H6B 111.2 . . ?
C8 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C4A C6A C8A 102.1(8) . . ?
C4A C6A H6A1 111.4 . . ?
C8A C6A H6A1 111.4 . . ?
C4A C6A H6A2 111.4 . . ?
C8A C6A H6A2 111.4 . . ?
H6A1 C6A H6A2 109.2 . . ?
C9 C7 C5 111.1(8) . . ?
C9 C7 H7A 109.4 . . ?
C5 C7 H7A 109.4 . . ?
C9 C7 H7B 109.4 . . ?
C5 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9A C7A C5A 106.9(8) . . ?
C9A C7A H7A1 110.3 . . ?
C5A C7A H7A1 110.3 . . ?
C9A C7A H7A2 110.3 . . ?
C5A C7A H7A2 110.3 . . ?
H7A1 C7A H7A2 108.6 . . ?
C10 C8 C6 106.3(7) . . ?
C10 C8 H8A 110.5 . . ?
C6 C8 H8A 110.5 . . ?
C10 C8 H8B 110.5 . . ?
C6 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C10A C8A C6A 109.7(9) . . ?
C10A C8A H8A1 109.7 . . ?
C6A C8A H8A1 109.7 . . ?
C10A C8A H8A2 109.7 . . ?
C6A C8A H8A2 109.7 . . ?
H8A1 C8A H8A2 108.2 . . ?
C7 C9 N5 102.3(8) . . ?
C7 C9 H9A 111.3 . . ?
N5 C9 H9A 111.3 . . ?
C7 C9 H9B 111.3 . . ?
N5 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
N00M C9A C7A 101.2(8) . . ?
N00M C9A H9A1 111.5 . . ?
C7A C9A H9A1 111.5 . . ?
N00M C9A H9A2 111.5 . . ?
C7A C9A H9A2 111.5 . . ?
H9A1 C9A H9A2 109.3 . . ?
N6 C10 C8 101.2(7) . . ?
N6 C10 H10A 111.5 . . ?
C8 C10 H10A 111.5 . . ?
N6 C10 H10B 111.5 . . ?
C8 C10 H10B 111.5 . . ?
H10A C10 H10B 109.3 . . ?
N00L C10A C8A 104.0(10) . . ?
N00L C10A H10C 111.0 . . ?
C8A C10A H10C 111.0 . . ?
N00L C10A H10D 111.0 . . ?
C8A C10A H10D 111.0 . . ?
H10C C10A H10D 109.0 . . ?
N10 C11 C12 131.5(7) . . ?
N10 C11 C16 110.0(7) . . ?
C12 C11 C16 118.5(7) . . ?
N10A C11A C16A 110.5(7) . . ?
N10A C11A C12A 131.3(8) . . ?
C16A C11A C12A 118.2(7) . . ?
C13 C12 C11 121.0(7) . . ?
C13 C12 N1 119.2(7) . . ?
C11 C12 N1 119.8(7) . . ?
C13A C12A C11A 121.0(8) . . ?
C13A C12A N00G 118.7(7) . . ?
C11A C12A N00G 120.2(7) . . ?
C12 C13 C14 121.1(7) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C12A C13A C14A 120.9(8) . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A H13A 119.6 . . ?
C15 C14 C13 117.8(7) . . ?
C15 C14 C23 120.6(7) . . ?
C13 C14 C23 121.6(7) . . ?
C15A C14A C13A 119.0(9) . . ?
C15A C14A C23A 123.2(9) . . ?
C13A C14A C23A 117.8(8) . . ?
C16 C15 C14 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C14A C15A C16A 119.9(9) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15 C16 C11 120.9(7) . . ?
C15 C16 C17 133.5(8) . . ?
C11 C16 C17 105.6(7) . . ?
C11A C16A C15A 120.9(8) . . ?
C11A C16A C17A 106.4(7) . . ?
C15A C16A C17A 132.7(8) . . ?
C18 C17 C22 120.6(7) . . ?
C18 C17 C16 133.6(8) . . ?
C22 C17 C16 105.7(7) . . ?
C18A C17A C22A 120.1(7) . . ?
C18A C17A C16A 134.2(8) . . ?
C22A C17A C16A 105.8(7) . . ?
C17 C18 C19 121.3(8) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C17A C18A C19A 120.8(8) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A H18A 119.6 . . ?
C18 C19 C20 117.7(8) . . ?
C18 C19 C27 123.7(8) . . ?
C20 C19 C27 118.6(7) . . ?
C20A C19A C18A 118.0(8) . . ?
C20A C19A C27A 121.5(7) . . ?
C18A C19A C27A 120.5(7) . . ?
C21 C20 C19 121.0(8) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C21A C20A C19A 121.4(7) . . ?
C21A C20A H20A 119.3 . . ?
C19A C20A H20A 119.3 . . ?
C20 C21 C22 121.2(8) . . ?
C20 C21 N2 119.2(7) . . ?
C22 C21 N2 119.5(7) . . ?
C22A C21A C20A 120.9(8) . . ?
C22A C21A N00H 120.1(7) . . ?
C20A C21A N00H 119.0(7) . . ?
N10 C22 C21 131.9(8) . . ?
N10 C22 C17 110.1(7) . . ?
C21 C22 C17 118.0(7) . . ?
C21A C22A N10A 131.6(8) . . ?
C21A C22A C17A 118.8(7) . . ?
N10A C22A C17A 109.6(7) . . ?
C26 C23 C25 109.2(10) . . ?
C26 C23 C24 108.7(9) . . ?
C25 C23 C24 108.1(9) . . ?
C26 C23 C14 112.3(8) . . ?
C25 C23 C14 107.6(8) . . ?
C24 C23 C14 110.8(8) . . ?
C25A C23A C24A 110.2(12) . . ?
C25A C23A C14A 110.2(9) . . ?
C24A C23A C14A 109.9(11) . . ?
C25A C23A C26A 108.6(12) . . ?
C24A C23A C26A 106.6(11) . . ?
C14A C23A C26A 111.3(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C30 C27 C28 110.2(8) . . ?
C30 C27 C19 109.0(8) . . ?
C28 C27 C19 109.2(8) . . ?
C30 C27 C29 108.5(9) . . ?
C28 C27 C29 108.7(9) . . ?
C19 C27 C29 111.2(7) . . ?
C30B C27A C29B 106(2) . . ?
C29A C27A C28A 111.7(11) . . ?
C29A C27A C19A 108.1(9) . . ?
C30B C27A C19A 110.1(13) . . ?
C29B C27A C19A 112.6(13) . . ?
C28A C27A C19A 108.3(8) . . ?
C29A C27A C30A 112.0(12) . . ?
C28A C27A C30A 106.8(12) . . ?
C19A C27A C30A 109.9(8) . . ?
C30B C27A C28B 108.7(19) . . ?
C29B C27A C28B 103.2(18) . . ?
C19A C27A C28B 115.6(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl11 C100 Cl10 115.4(8) . . ?
Cl11 C100 H10E 108.4 . . ?
Cl10 C100 H10E 108.4 . . ?
Cl11 C100 H10F 108.4 . . ?
Cl10 C100 H10F 108.4 . . ?
H10E C100 H10F 107.5 . . ?
Cl20 C200 Cl21 114.5(10) . . ?
Cl20 C200 H20B 108.6 . . ?
Cl21 C200 H20B 108.6 . . ?
Cl20 C200 H20C 108.6 . . ?
Cl21 C200 H20C 108.6 . . ?
H20B C200 H20C 107.6 . . ?
Cl30 C300 Cl31 112.2(9) . . ?
Cl30 C300 H30D 109.2 . . ?
Cl31 C300 H30D 109.2 . . ?
Cl30 C300 H30E 109.2 . . ?
Cl31 C300 H30E 109.2 . . ?
H30D C300 H30E 107.9 . . ?
Cl41 C400 Cl40 133.0(12) . . ?
Cl41 C400 H40A 104.0 . . ?
Cl40 C400 H40A 104.0 . . ?
Cl41 C400 H40B 104.0 . . ?
Cl40 C400 H40B 104.0 . . ?
H40A C400 H40B 105.5 . . ?
Cl51 C500 Cl50 114.1(11) . . ?
Cl51 C500 H50A 108.7 . . ?
Cl50 C500 H50A 108.7 . . ?
Cl51 C500 H50B 108.7 . . ?
Cl50 C500 H50B 108.7 . . ?
H50A C500 H50B 107.6 . . ?
N00Q N00G C1A 113.1(7) . . ?
N00Q N00G C12A 119.3(7) . . ?
C1A N00G C12A 127.4(7) . . ?
C2A N00H N00S 112.4(7) . . ?
C2A N00H C21A 130.7(7) . . ?
N00S N00H C21A 116.8(7) . . ?
N00S N00L C4A 115.6(7) . . ?
N00S N00L C10A 130.6(9) . . ?
C4A N00L C10A 113.8(8) . . ?
N00Q N00M C3A 114.9(7) . . ?
N00Q N00M C9A 130.2(7) . . ?
C3A N00M C9A 114.9(8) . . ?
N00M N00Q N00G 102.4(6) . . ?
N00L N00S N00H 101.9(7) . . ?
N3 N1 C1 113.5(7) . . ?
N3 N1 C12 118.1(6) . . ?
C1 N1 C12 128.4(7) . . ?
N4 N2 C2 112.6(7) . . ?
N4 N2 C21 119.3(7) . . ?
C2 N2 C21 128.0(7) . . ?
N5 N3 N1 101.8(6) . . ?
N6 N4 N2 102.5(6) . . ?
N3 N5 C3 115.3(7) . . ?
N3 N5 C9 129.9(8) . . ?
C3 N5 C9 114.8(7) . . ?
N4 N6 C4 114.7(7) . . ?
N4 N6 C10 129.5(7) . . ?
C4 N6 C10 115.9(7) . . ?
C22 N10 C11 108.6(7) . . ?
C22 N10 H10 125.7 . . ?
C11 N10 H10 125.7 . . ?
C11A N10A C22A 107.9(7) . . ?
C11A N10A H10G 126.1 . . ?
C22A N10A H10G 126.1 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30F 109.5 . . ?
C27A C30A H30G 109.5 . . ?
H30F C30A H30G 109.5 . . ?
C27A C30A H30H 109.5 . . ?
H30F C30A H30H 109.5 . . ?
H30G C30A H30H 109.5 . . ?
C27A C28B H28G 109.5 . . ?
C27A C28B H28H 109.5 . . ?
H28G C28B H28H 109.5 . . ?
C27A C28B H28I 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
C27A C29B H29G 109.5 . . ?
C27A C29B H29H 109.5 . . ?
H29G C29B H29H 109.5 . . ?
C27A C29B H29I 109.5 . . ?
H29G C29B H29I 109.5 . . ?
H29H C29B H29I 109.5 . . ?
C27A C30B H30I 109.5 . . ?
C27A C30B H30J 109.5 . . ?
H30I C30B H30J 109.5 . . ?
C27A C30B H30K 109.5 . . ?
H30I C30B H30K 109.5 . . ?
H30J C30B H30K 109.5 . . ?

_refine_diff_density_max         3.022
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.189



####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1996486'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H37 N7 Ni O2, H2 O'
_chemical_formula_sum            'C32 H39 N7 Ni O3'
_chemical_formula_weight         628.41

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      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                   7.126(2)
_cell_length_b                   14.133(3)
_cell_length_c                   15.931(3)
_cell_angle_alpha                104.37(3)
_cell_angle_beta                 98.75(2)
_cell_angle_gamma                92.59(2)
_cell_volume                     1530.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6191
_cell_measurement_theta_min      2.678
_cell_measurement_theta_max      27.056

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'BRUKER Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25007
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.493
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6766
_reflns_number_gt                5338
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0502P)²+0.6485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6766
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_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 0.74719(4) 0.74317(2) 0.47898(2) 0.01285(9) Uani 1 1 d . . . . .
O1 O 0.7583(2) 0.77135(10) 0.60140(10) 0.0160(3) Uani 1 1 d . . . . .
O2 O 0.4428(2) 0.77672(11) 0.59117(10) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.7638(2) 0.92861(12) 0.42083(12) 0.0138(4) Uani 1 1 d . . . . .
N1 N 0.7531(2) 0.52621(12) 0.40700(12) 0.0135(4) Uani 1 1 d . . . . .
N4 N 0.7685(2) 1.02769(13) 0.44303(12) 0.0160(4) Uani 1 1 d . . . . .
N3 N 0.7590(3) 0.43736(13) 0.42381(12) 0.0162(4) Uani 1 1 d . . . . .
N6 N 0.7541(2) 1.04531(12) 0.52646(12) 0.0147(4) Uani 1 1 d . . . . .
N5 N 0.7561(2) 0.46038(13) 0.50859(12) 0.0145(4) Uani 1 1 d . . . . .
N10 N 0.7569(2) 0.71445(12) 0.35979(12) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.7478(3) 0.88293(15) 0.48763(14) 0.0141(4) Uani 1 1 d . . . . .
C1 C 0.7471(3) 0.60528(15) 0.47850(14) 0.0138(4) Uani 1 1 d . . . . .
C4 C 0.7404(3) 0.96534(15) 0.55717(14) 0.0143(4) Uani 1 1 d . . . . .
C3 C 0.7489(3) 0.55694(15) 0.54509(15) 0.0149(4) Uani 1 1 d . . . . .
C6 C 0.7178(3) 0.99671(15) 0.65161(15) 0.0185(5) Uani 1 1 d . . . . .
H6A H 0.817954 0.972288 0.689098 0.022 Uiso 1 1 calc R U . . .
H6AB H 0.591296 0.972168 0.659828 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7498(3) 0.57219(16) 0.64173(14) 0.0177(5) Uani 1 1 d . . . . .
H5A H 0.636150 0.604492 0.659204 0.021 Uiso 1 1 calc R U . . .
H5B H 0.865759 0.612861 0.676478 0.021 Uiso 1 1 calc R U . . .
C8 C 0.7382(3) 1.11139(15) 0.67411(14) 0.0179(5) Uani 1 1 d . . . . .
H8A H 0.627460 1.138118 0.699737 0.021 Uiso 1 1 calc R U . . .
H8AB H 0.855484 1.137659 0.717285 0.021 Uiso 1 1 calc R U . . .
C7 C 0.7467(3) 0.46666(15) 0.65531(15) 0.0178(5) Uani 1 1 d . . . . .
H7A H 0.854330 0.462497 0.701136 0.021 Uiso 1 1 calc R U . . .
H7B H 0.626254 0.450056 0.674392 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7478(3) 1.14069(15) 0.58806(15) 0.0180(5) Uani 1 1 d . . . . .
H10A H 0.633722 1.173167 0.570235 0.022 Uiso 1 1 calc R U . . .
H10B H 0.863585 1.184580 0.593258 0.022 Uiso 1 1 calc R U . . .
C9 C 0.7635(3) 0.39512(16) 0.56739(14) 0.0177(5) Uani 1 1 d . . . . .
H9A H 0.885268 0.364134 0.570947 0.021 Uiso 1 1 calc R U . . .
H9B H 0.656128 0.343402 0.548260 0.021 Uiso 1 1 calc R U . . .
C11 C 0.7602(3) 0.62290(15) 0.30233(14) 0.0140(4) Uani 1 1 d . . . . .
C16 C 0.7568(3) 0.53055(15) 0.31886(14) 0.0151(4) Uani 1 1 d . . . . .
C15 C 0.7627(3) 0.44663(15) 0.25126(15) 0.0167(4) Uani 1 1 d . . . . .
H15 H 0.759251 0.384206 0.263540 0.020 Uiso 1 1 calc R U . . .
C14 C 0.7738(3) 0.45287(16) 0.16549(15) 0.0187(5) Uani 1 1 d . . . . .
C13 C 0.7777(3) 0.54563(16) 0.14900(15) 0.0182(5) Uani 1 1 d . . . . .
H13 H 0.786078 0.551707 0.091589 0.022 Uiso 1 1 calc R U . . .
C12 C 0.7695(3) 0.62875(16) 0.21593(14) 0.0163(4) Uani 1 1 d . . . . .
C18 C 0.7728(3) 0.73177(15) 0.21956(14) 0.0156(4) Uani 1 1 d . . . . .
C19 C 0.7783(3) 0.78429(15) 0.15668(14) 0.0167(4) Uani 1 1 d . . . . .
H19 H 0.781719 0.750651 0.097446 0.020 Uiso 1 1 calc R U . . .
C20 C 0.7787(3) 0.88593(16) 0.18022(14) 0.0161(4) Uani 1 1 d . . . . .
C21 C 0.7759(3) 0.93385(16) 0.26882(15) 0.0163(4) Uani 1 1 d . . . . .
H21 H 0.778114 1.003301 0.285910 0.020 Uiso 1 1 calc R U . . .
C22 C 0.7701(3) 0.88138(15) 0.33164(14) 0.0143(4) Uani 1 1 d . . . . .
C17 C 0.7657(3) 0.77923(15) 0.30776(14) 0.0142(4) Uani 1 1 d . . . . .
C23 C 0.7884(4) 0.36335(16) 0.09029(16) 0.0257(5) Uani 1 1 d . . . . .
C24 C 0.9834(5) 0.3722(2) 0.0629(2) 0.0554(10) Uani 1 1 d . . . . .
H24A H 0.990341 0.318417 0.011379 0.083 Uiso 1 1 calc R U . . .
H24B H 1.083277 0.368951 0.111449 0.083 Uiso 1 1 calc R U . . .
H24C H 1.001676 0.435034 0.048271 0.083 Uiso 1 1 calc R U . . .
C25 C 0.6328(6) 0.3612(2) 0.01110(19) 0.0536(9) Uani 1 1 d . . . . .
H25A H 0.651432 0.420723 -0.008836 0.080 Uiso 1 1 calc R U . . .
H25B H 0.507093 0.358172 0.028592 0.080 Uiso 1 1 calc R U . . .
H25C H 0.640906 0.303500 -0.036807 0.080 Uiso 1 1 calc R U . . .
C26 C 0.7634(5) 0.26725(17) 0.11496(17) 0.0361(7) Uani 1 1 d . . . . .
H26A H 0.636829 0.260164 0.130751 0.054 Uiso 1 1 calc R U . . .
H26B H 0.861217 0.266658 0.165194 0.054 Uiso 1 1 calc R U . . .
H26C H 0.776010 0.212767 0.064890 0.054 Uiso 1 1 calc R U . . .
C27 C 0.7794(3) 0.94707(16) 0.11323(14) 0.0180(5) Uani 1 1 d . . . . .
C28 C 0.7617(4) 0.88264(17) 0.01949(15) 0.0236(5) Uani 1 1 d . . . . .
H28A H 0.643409 0.839474 0.004739 0.035 Uiso 1 1 calc R U . . .
H28B H 0.870718 0.842877 0.015075 0.035 Uiso 1 1 calc R U . . .
H28C H 0.759758 0.924233 -0.021490 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6112(3) 1.01129(17) 0.11826(16) 0.0233(5) Uani 1 1 d . . . . .
H29A H 0.606194 1.047631 0.073087 0.035 Uiso 1 1 calc R U . . .
H29B H 0.627961 1.057608 0.176460 0.035 Uiso 1 1 calc R U . . .
H29C H 0.492093 0.969613 0.108453 0.035 Uiso 1 1 calc R U . . .
C30 C 0.9637(3) 1.01453(17) 0.13481(16) 0.0249(5) Uani 1 1 d . . . . .
H30A H 1.073191 0.974943 0.133491 0.037 Uiso 1 1 calc R U . . .
H30B H 0.972686 1.059044 0.193507 0.037 Uiso 1 1 calc R U . . .
H30C H 0.963473 1.052836 0.091265 0.037 Uiso 1 1 calc R U . . .
C100 C 0.6032(3) 0.78055(15) 0.63468(15) 0.0166(4) Uani 1 1 d . . . . .
C101 C 0.6298(3) 0.79781(17) 0.73367(15) 0.0213(5) Uani 1 1 d . . . . .
H10C H 0.534636 0.755578 0.748877 0.032 Uiso 1 1 calc R U . . .
H10D H 0.614176 0.866639 0.760672 0.032 Uiso 1 1 calc R U . . .
H10E H 0.757919 0.782385 0.755477 0.032 Uiso 1 1 calc R U . . .
O100 O 0.1447(3) 0.80039(14) 0.69158(12) 0.0275(4) Uani 1 1 d . . . . .
H41A H 0.032(4) 0.7893(19) 0.6597(18) 0.029(8) Uiso 1 1 d . . . . .
H41B H 0.205(4) 0.793(2) 0.653(2) 0.039(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N10 1.8535(18) . ?
Ni1 O1 1.8796(16) . ?
Ni1 C2 1.945(2) . ?
Ni1 C1 1.947(2) . ?
O1 C100 1.295(3) . ?
O2 C100 1.235(3) . ?
N2 N4 1.354(2) . ?
N2 C2 1.391(3) . ?
N2 C22 1.420(3) . ?
N1 N3 1.348(2) . ?
N1 C1 1.391(3) . ?
N1 C16 1.425(3) . ?
N4 N6 1.311(2) . ?
N3 N5 1.312(2) . ?
N6 C4 1.344(3) . ?
N6 C10 1.464(3) . ?
N5 C3 1.351(3) . ?
N5 C9 1.466(3) . ?
N10 C17 1.384(3) . ?
N10 C11 1.391(3) . ?
C2 C4 1.403(3) . ?
C1 C3 1.396(3) . ?
C4 C6 1.495(3) . ?
C3 C5 1.500(3) . ?
C6 C8 1.566(3) . ?
C5 C7 1.559(3) . ?
C8 C10 1.537(3) . ?
C7 C9 1.535(3) . ?
C11 C16 1.394(3) . ?
C11 C12 1.411(3) . ?
C16 C15 1.397(3) . ?
C15 C14 1.405(3) . ?
C14 C13 1.399(3) . ?
C14 C23 1.531(3) . ?
C13 C12 1.387(3) . ?
C12 C18 1.442(3) . ?
C18 C19 1.391(3) . ?
C18 C17 1.408(3) . ?
C19 C20 1.391(3) . ?
C20 C21 1.409(3) . ?
C20 C27 1.531(3) . ?
C21 C22 1.390(3) . ?
C22 C17 1.396(3) . ?
C23 C26 1.515(3) . ?
C23 C24 1.527(4) . ?
C23 C25 1.541(4) . ?
C27 C28 1.527(3) . ?
C27 C30 1.530(3) . ?
C27 C29 1.535(3) . ?
C100 C101 1.515(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Ni1 O1 175.44(7) . . ?
N10 Ni1 C2 91.98(9) . . ?
O1 Ni1 C2 88.80(8) . . ?
N10 Ni1 C1 91.71(9) . . ?
O1 Ni1 C1 87.50(8) . . ?
C2 Ni1 C1 176.30(9) . . ?
C100 O1 Ni1 120.19(14) . . ?
N4 N2 C2 116.35(17) . . ?
N4 N2 C22 117.24(17) . . ?
C2 N2 C22 126.38(17) . . ?
N3 N1 C1 116.24(17) . . ?
N3 N1 C16 117.41(17) . . ?
C1 N1 C16 126.35(17) . . ?
N6 N4 N2 100.92(16) . . ?
N5 N3 N1 101.15(16) . . ?
N4 N6 C4 115.01(17) . . ?
N4 N6 C10 127.56(17) . . ?
C4 N6 C10 117.41(18) . . ?
N3 N5 C3 114.70(17) . . ?
N3 N5 C9 128.15(17) . . ?
C3 N5 C9 117.14(18) . . ?
C17 N10 C11 104.08(17) . . ?
C17 N10 Ni1 128.00(14) . . ?
C11 N10 Ni1 127.91(14) . . ?
N2 C2 C4 99.89(17) . . ?
N2 C2 Ni1 126.70(15) . . ?
C4 C2 Ni1 133.38(16) . . ?
N1 C1 C3 100.27(17) . . ?
N1 C1 Ni1 127.19(15) . . ?
C3 C1 Ni1 132.50(16) . . ?
N6 C4 C2 107.82(19) . . ?
N6 C4 C6 108.79(18) . . ?
C2 C4 C6 143.36(19) . . ?
N5 C3 C1 107.65(19) . . ?
N5 C3 C5 108.67(18) . . ?
C1 C3 C5 143.66(19) . . ?
C4 C6 C8 104.20(17) . . ?
C3 C5 C7 104.25(17) . . ?
C10 C8 C6 107.48(17) . . ?
C9 C7 C5 107.92(17) . . ?
N6 C10 C8 101.67(17) . . ?
N5 C9 C7 101.72(17) . . ?
N10 C11 C16 129.42(19) . . ?
N10 C11 C12 112.46(18) . . ?
C16 C11 C12 118.12(19) . . ?
C11 C16 C15 120.5(2) . . ?
C11 C16 N1 117.39(19) . . ?
C15 C16 N1 122.11(19) . . ?
C16 C15 C14 121.22(19) . . ?
C13 C14 C15 118.3(2) . . ?
C13 C14 C23 118.7(2) . . ?
C15 C14 C23 123.0(2) . . ?
C12 C13 C14 120.4(2) . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 C18 133.2(2) . . ?
C11 C12 C18 105.35(18) . . ?
C19 C18 C17 121.36(19) . . ?
C19 C18 C12 133.3(2) . . ?
C17 C18 C12 105.35(18) . . ?
C18 C19 C20 120.2(2) . . ?
C19 C20 C21 118.6(2) . . ?
C19 C20 C27 122.4(2) . . ?
C21 C20 C27 119.05(19) . . ?
C22 C21 C20 121.22(19) . . ?
C21 C22 C17 120.3(2) . . ?
C21 C22 N2 121.80(18) . . ?
C17 C22 N2 117.92(19) . . ?
N10 C17 C22 128.9(2) . . ?
N10 C17 C18 112.77(18) . . ?
C22 C17 C18 118.33(19) . . ?
C26 C23 C24 109.1(2) . . ?
C26 C23 C14 113.0(2) . . ?
C24 C23 C14 108.7(2) . . ?
C26 C23 C25 107.9(2) . . ?
C24 C23 C25 108.8(3) . . ?
C14 C23 C25 109.4(2) . . ?
C28 C27 C30 108.75(19) . . ?
C28 C27 C20 111.87(18) . . ?
C30 C27 C20 110.06(18) . . ?
C28 C27 C29 108.81(19) . . ?
C30 C27 C29 108.20(18) . . ?
C20 C27 C29 109.07(18) . . ?
O2 C100 O1 124.2(2) . . ?
O2 C100 C101 120.61(19) . . ?
O1 C100 C101 115.22(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9B O2 0.99 2.42 3.153(3) 130.4 2_666 yes
O100 H41A O1 0.87(3) 2.01(3) 2.866(3) 172(3) 1_455 yes
O100 H41B O2 0.79(3) 2.08(3) 2.831(3) 159(3) . yes

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1996485'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H43 Cl2 N7 Ni O2'
_chemical_formula_weight         723.37

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'
Cl Cl 0.1484 0.1585 '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      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                   7.5365(4)
_cell_length_b                   13.8963(7)
_cell_length_c                   16.4272(9)
_cell_angle_alpha                86.456(2)
_cell_angle_beta                 83.953(2)
_cell_angle_gamma                78.005(2)
_cell_volume                     1672.07(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6519
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      26.40

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.784
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_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 D8 Quest'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23936
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6784
_reflns_number_gt                6519
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker ApexIII suite, 2018'
_computing_cell_refinement       'Bruker ApexIII suite, 2018'
_computing_data_reduction        'Bruker ApexIII suite, 2018'
_computing_structure_solution    ShelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+0.7614P] 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         6784
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_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 0.57054(3) 0.68675(2) 0.51570(2) 0.00858(6) Uani 1 1 d . . . . .
Cl20 Cl 1.02609(10) 0.40499(5) 0.08237(4) 0.03888(16) Uani 1 1 d . . . . .
Cl21 Cl 1.15687(9) 0.19420(5) 0.06281(4) 0.03931(16) Uani 1 1 d . . . . .
O1 O 0.63894(18) 0.70222(9) 0.40314(8) 0.0123(3) Uani 1 1 d . . . . .
O2 O 0.84446(19) 0.79095(11) 0.42597(9) 0.0201(3) Uani 1 1 d . . . . .
N5 N 0.8219(2) 0.39588(11) 0.47720(10) 0.0103(3) Uani 1 1 d . . . . .
N3 N 0.7663(2) 0.38575(11) 0.55544(9) 0.0114(3) Uani 1 1 d . . . . .
N1 N 0.6876(2) 0.47818(11) 0.57414(9) 0.0097(3) Uani 1 1 d . . . . .
N10 N 0.5159(2) 0.67528(11) 0.62861(9) 0.0094(3) Uani 1 1 d . . . . .
N2 N 0.3791(2) 0.88084(11) 0.57873(9) 0.0093(3) Uani 1 1 d . . . . .
N4 N 0.2880(2) 0.97204(11) 0.56111(10) 0.0118(3) Uani 1 1 d . . . . .
N6 N 0.2810(2) 0.97060(11) 0.48094(10) 0.0102(3) Uani 1 1 d . . . . .
C100 C 0.7666(3) 0.74981(13) 0.38047(11) 0.0133(4) Uani 1 1 d . . . . .
C101 C 0.8213(3) 0.75208(15) 0.28919(12) 0.0197(4) Uani 1 1 d . . . . .
H10A H 0.8420 0.8177 0.2711 0.030 Uiso 1 1 calc R U . . .
H10B H 0.7238 0.7369 0.2603 0.030 Uiso 1 1 calc R U . . .
H10C H 0.9335 0.7031 0.2770 0.030 Uiso 1 1 calc R U . . .
C1 C 0.6879(2) 0.54853(13) 0.51076(12) 0.0105(3) Uani 1 1 d . . . . .
C3 C 0.7801(2) 0.49000(13) 0.44623(11) 0.0101(3) Uani 1 1 d . . . . .
C6 C 0.8454(3) 0.51254(14) 0.35888(11) 0.0127(4) Uani 1 1 d . . . . .
H6A H 0.9421 0.5512 0.3584 0.015 Uiso 1 1 calc R U . . .
H6B H 0.7430 0.5539 0.3318 0.015 Uiso 1 1 calc R U . . .
C8 C 0.9201(3) 0.42048(14) 0.30940(11) 0.0145(4) Uani 1 1 d . . . . .
H8A H 0.8174 0.3960 0.2909 0.017 Uiso 1 1 calc R U . . .
H8B H 0.9966 0.4379 0.2602 0.017 Uiso 1 1 calc R U . . .
C10 C 1.0328(3) 0.33962(14) 0.36001(12) 0.0138(4) Uani 1 1 d . . . . .
H10D H 1.0841 0.2825 0.3257 0.017 Uiso 1 1 calc R U . . .
H10E H 1.1354 0.3640 0.3788 0.017 Uiso 1 1 calc R U . . .
C12 C 0.9166(3) 0.30761(14) 0.43358(11) 0.0134(4) Uani 1 1 d . . . . .
H12A H 0.8267 0.2727 0.4155 0.016 Uiso 1 1 calc R U . . .
H12B H 0.9943 0.2622 0.4704 0.016 Uiso 1 1 calc R U . . .
C18 C 0.6259(2) 0.49589(13) 0.65785(11) 0.0105(4) Uani 1 1 d . . . . .
C17 C 0.6457(2) 0.42070(13) 0.71806(11) 0.0118(4) Uani 1 1 d . . . . .
H17 H 0.6931 0.3549 0.7025 0.014 Uiso 1 1 calc R U . . .
C16 C 0.5973(3) 0.43958(14) 0.80147(11) 0.0125(4) Uani 1 1 d . . . . .
C15 C 0.5350(3) 0.53714(14) 0.82358(11) 0.0130(4) Uani 1 1 d . . . . .
H15 H 0.5072 0.5518 0.8798 0.016 Uiso 1 1 calc R U . . .
C14 C 0.5134(2) 0.61304(13) 0.76361(11) 0.0109(4) Uani 1 1 d . . . . .
C13 C 0.5533(2) 0.59244(13) 0.67932(11) 0.0103(3) Uani 1 1 d . . . . .
C19 C 0.4535(2) 0.75100(14) 0.68142(11) 0.0095(3) Uani 1 1 d . . . . .
C24 C 0.3919(2) 0.85082(13) 0.66278(11) 0.0103(3) Uani 1 1 d . . . . .
C23 C 0.3377(2) 0.91686(13) 0.72487(11) 0.0112(4) Uani 1 1 d . . . . .
H23 H 0.2969 0.9847 0.7111 0.013 Uiso 1 1 calc R U . . .
C22 C 0.3419(3) 0.88550(14) 0.80824(11) 0.0122(4) Uani 1 1 d . . . . .
C21 C 0.3962(2) 0.78553(14) 0.82735(11) 0.0119(4) Uani 1 1 d . . . . .
H21 H 0.3960 0.7627 0.8831 0.014 Uiso 1 1 calc R U . . .
C20 C 0.4512(2) 0.71818(13) 0.76488(11) 0.0109(4) Uani 1 1 d . . . . .
C29 C 0.2904(3) 0.96313(14) 0.87381(11) 0.0132(4) Uani 1 1 d . . . . .
C32 C 0.4254(3) 1.03324(15) 0.86178(12) 0.0180(4) Uani 1 1 d . . . . .
H32A H 0.3923 1.0836 0.9029 0.027 Uiso 1 1 calc R U . . .
H32B H 0.4208 1.0650 0.8069 0.027 Uiso 1 1 calc R U . . .
H32C H 0.5490 0.9958 0.8679 0.027 Uiso 1 1 calc R U . . .
C31 C 0.0963(3) 1.02265(15) 0.86557(12) 0.0168(4) Uani 1 1 d . . . . .
H31A H 0.0095 0.9786 0.8747 0.025 Uiso 1 1 calc R U . . .
H31B H 0.0897 1.0537 0.8105 0.025 Uiso 1 1 calc R U . . .
H31C H 0.0660 1.0736 0.9063 0.025 Uiso 1 1 calc R U . . .
C30 C 0.2976(3) 0.91676(14) 0.96091(12) 0.0176(4) Uani 1 1 d . . . . .
H30A H 0.2115 0.8723 0.9701 0.026 Uiso 1 1 calc R U . . .
H30B H 0.2648 0.9688 1.0007 0.026 Uiso 1 1 calc R U . . .
H30C H 0.4211 0.8796 0.9676 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1792(3) 1.05825(14) 0.43864(11) 0.0126(4) Uani 1 1 d . . . . .
H11A H 0.2313 1.1162 0.4473 0.015 Uiso 1 1 calc R U . . .
H11B H 0.0503 1.0715 0.4620 0.015 Uiso 1 1 calc R U . . .
C9 C 0.1886(3) 1.04250(14) 0.34701(12) 0.0152(4) Uani 1 1 d . . . . .
H9A H 0.0854 1.0879 0.3236 0.018 Uiso 1 1 calc R U . . .
H9B H 0.3030 1.0584 0.3196 0.018 Uiso 1 1 calc R U . . .
C7 C 0.1814(3) 0.93691(14) 0.33015(12) 0.0158(4) Uani 1 1 d . . . . .
H7A H 0.1802 0.9303 0.2706 0.019 Uiso 1 1 calc R U . . .
H7B H 0.0682 0.9202 0.3582 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3475(3) 0.86591(14) 0.36101(12) 0.0148(4) Uani 1 1 d . . . . .
H5A H 0.3356 0.7971 0.3551 0.018 Uiso 1 1 calc R U . . .
H5B H 0.4595 0.8764 0.3275 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3623(2) 0.88247(14) 0.44918(11) 0.0105(4) Uani 1 1 d . . . . .
C2 C 0.4335(2) 0.82057(13) 0.51302(11) 0.0102(3) Uani 1 1 d . . . . .
C25 C 0.6128(3) 0.35641(14) 0.86807(11) 0.0160(4) Uani 1 1 d . . . . .
C26 C 0.4280(3) 0.36184(17) 0.91849(14) 0.0285(5) Uani 1 1 d . . . . .
H26A H 0.3365 0.3543 0.8825 0.043 Uiso 1 1 calc R U . . .
H26B H 0.3912 0.4257 0.9440 0.043 Uiso 1 1 calc R U . . .
H26C H 0.4382 0.3090 0.9612 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7557(4) 0.36868(17) 0.92488(14) 0.0294(5) Uani 1 1 d . . . . .
H27A H 0.7633 0.3170 0.9685 0.044 Uiso 1 1 calc R U . . .
H27B H 0.7200 0.4334 0.9492 0.044 Uiso 1 1 calc R U . . .
H27C H 0.8747 0.3635 0.8932 0.044 Uiso 1 1 calc R U . . .
C28 C 0.6696(3) 0.25420(14) 0.83251(12) 0.0185(4) Uani 1 1 d . . . . .
H28A H 0.6727 0.2038 0.8771 0.028 Uiso 1 1 calc R U . . .
H28B H 0.7908 0.2475 0.8026 0.028 Uiso 1 1 calc R U . . .
H28C H 0.5816 0.2458 0.7950 0.028 Uiso 1 1 calc R U . . .
C200 C 1.0831(4) 0.28917(19) 0.13281(15) 0.0320(5) Uani 1 1 d . . . . .
H20A H 0.9755 0.2759 0.1682 0.038 Uiso 1 1 calc R U . . .
H20B H 1.1811 0.2898 0.1683 0.038 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 N10 1.8614(15) . ?
Ni1 O1 1.8781(13) . ?
Ni1 C2 1.9309(18) . ?
Ni1 C1 1.9433(18) . ?
Cl20 C200 1.756(3) . ?
Cl21 C200 1.767(3) . ?
O1 C100 1.289(2) . ?
O2 C100 1.231(2) . ?
N5 N3 1.318(2) . ?
N5 C3 1.360(2) . ?
N5 C12 1.471(2) . ?
N3 N1 1.338(2) . ?
N1 C1 1.384(2) . ?
N1 C18 1.424(2) . ?
N10 C13 1.376(2) . ?
N10 C19 1.379(2) . ?
N2 N4 1.340(2) . ?
N2 C2 1.382(2) . ?
N2 C24 1.425(2) . ?
N4 N6 1.325(2) . ?
N6 C4 1.359(2) . ?
N6 C11 1.475(2) . ?
C100 C101 1.513(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C1 C3 1.409(3) . ?
C3 C6 1.503(2) . ?
C6 C8 1.532(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C10 1.521(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C12 1.516(3) . ?
C10 H10D 0.9900 . ?
C10 H10E 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 C17 1.389(3) . ?
C18 C13 1.392(3) . ?
C17 C16 1.407(3) . ?
C17 H17 0.9500 . ?
C16 C15 1.397(3) . ?
C16 C25 1.537(2) . ?
C15 C14 1.394(3) . ?
C15 H15 0.9500 . ?
C14 C13 1.419(2) . ?
C14 C20 1.439(2) . ?
C19 C24 1.394(3) . ?
C19 C20 1.417(2) . ?
C24 C23 1.386(3) . ?
C23 C22 1.413(3) . ?
C23 H23 0.9500 . ?
C22 C21 1.390(3) . ?
C22 C29 1.535(3) . ?
C21 C20 1.403(3) . ?
C21 H21 0.9500 . ?
C29 C30 1.534(3) . ?
C29 C31 1.539(3) . ?
C29 C32 1.539(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C11 C9 1.527(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C9 C7 1.523(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 C5 1.535(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C5 C4 1.500(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 C2 1.394(3) . ?
C25 C28 1.529(3) . ?
C25 C26 1.534(3) . ?
C25 C27 1.538(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Ni1 O1 176.11(7) . . ?
N10 Ni1 C2 91.02(7) . . ?
O1 Ni1 C2 88.62(7) . . ?
N10 Ni1 C1 91.85(7) . . ?
O1 Ni1 C1 88.92(7) . . ?
C2 Ni1 C1 173.39(7) . . ?
C100 O1 Ni1 118.44(12) . . ?
N3 N5 C3 113.78(15) . . ?
N3 N5 C12 118.49(15) . . ?
C3 N5 C12 127.73(16) . . ?
N5 N3 N1 102.24(14) . . ?
N3 N1 C1 116.14(15) . . ?
N3 N1 C18 117.27(15) . . ?
C1 N1 C18 126.37(15) . . ?
C13 N10 C19 104.33(14) . . ?
C13 N10 Ni1 128.09(13) . . ?
C19 N10 Ni1 126.95(12) . . ?
N4 N2 C2 115.83(15) . . ?
N4 N2 C24 118.01(15) . . ?
C2 N2 C24 125.68(16) . . ?
N6 N4 N2 102.19(14) . . ?
N4 N6 C4 113.16(15) . . ?
N4 N6 C11 118.52(15) . . ?
C4 N6 C11 128.16(16) . . ?
O2 C100 O1 125.87(18) . . ?
O2 C100 C101 119.63(18) . . ?
O1 C100 C101 114.50(17) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N1 C1 C3 100.73(15) . . ?
N1 C1 Ni1 126.26(13) . . ?
C3 C1 Ni1 132.84(14) . . ?
N5 C3 C1 107.11(16) . . ?
N5 C3 C6 119.08(16) . . ?
C1 C3 C6 133.66(17) . . ?
C3 C6 C8 113.52(15) . . ?
C3 C6 H6A 108.9 . . ?
C8 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
C8 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C10 C8 C6 111.40(15) . . ?
C10 C8 H8A 109.3 . . ?
C6 C8 H8A 109.3 . . ?
C10 C8 H8B 109.3 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C12 C10 C8 110.62(16) . . ?
C12 C10 H10D 109.5 . . ?
C8 C10 H10D 109.5 . . ?
C12 C10 H10E 109.5 . . ?
C8 C10 H10E 109.5 . . ?
H10D C10 H10E 108.1 . . ?
N5 C12 C10 108.38(15) . . ?
N5 C12 H12A 110.0 . . ?
C10 C12 H12A 110.0 . . ?
N5 C12 H12B 110.0 . . ?
C10 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C17 C18 C13 119.99(17) . . ?
C17 C18 N1 121.77(16) . . ?
C13 C18 N1 118.15(16) . . ?
C18 C17 C16 121.63(17) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C15 C16 C17 118.43(17) . . ?
C15 C16 C25 119.68(17) . . ?
C17 C16 C25 121.89(17) . . ?
C14 C15 C16 120.34(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C14 C13 120.63(17) . . ?
C15 C14 C20 134.45(17) . . ?
C13 C14 C20 104.90(16) . . ?
N10 C13 C18 128.36(17) . . ?
N10 C13 C14 112.85(16) . . ?
C18 C13 C14 118.77(17) . . ?
N10 C19 C24 128.71(17) . . ?
N10 C19 C20 112.69(16) . . ?
C24 C19 C20 118.59(16) . . ?
C23 C24 C19 120.38(17) . . ?
C23 C24 N2 121.87(16) . . ?
C19 C24 N2 117.68(16) . . ?
C24 C23 C22 121.45(17) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C21 C22 C23 118.46(17) . . ?
C21 C22 C29 122.73(17) . . ?
C23 C22 C29 118.80(16) . . ?
C22 C21 C20 120.42(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C20 C19 120.59(17) . . ?
C21 C20 C14 134.21(17) . . ?
C19 C20 C14 105.20(16) . . ?
C30 C29 C22 112.19(16) . . ?
C30 C29 C31 108.36(16) . . ?
C22 C29 C31 109.96(16) . . ?
C30 C29 C32 108.11(16) . . ?
C22 C29 C32 108.95(15) . . ?
C31 C29 C32 109.22(16) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C11 C9 110.56(15) . . ?
N6 C11 H11A 109.5 . . ?
C9 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C7 C9 C11 111.75(16) . . ?
C7 C9 H9A 109.3 . . ?
C11 C9 H9A 109.3 . . ?
C7 C9 H9B 109.3 . . ?
C11 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C7 C5 110.04(16) . . ?
C9 C7 H7A 109.7 . . ?
C5 C7 H7A 109.7 . . ?
C9 C7 H7B 109.7 . . ?
C5 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C4 C5 C7 110.32(16) . . ?
C4 C5 H5A 109.6 . . ?
C7 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C7 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N6 C4 C2 107.68(16) . . ?
N6 C4 C5 119.32(16) . . ?
C2 C4 C5 132.74(17) . . ?
N2 C2 C4 101.10(15) . . ?
N2 C2 Ni1 126.87(13) . . ?
C4 C2 Ni1 132.02(14) . . ?
C28 C25 C26 107.91(17) . . ?
C28 C25 C16 112.60(16) . . ?
C26 C25 C16 109.54(16) . . ?
C28 C25 C27 108.38(17) . . ?
C26 C25 C27 109.20(18) . . ?
C16 C25 C27 109.15(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl20 C200 Cl21 111.75(14) . . ?
Cl20 C200 H20A 109.3 . . ?
Cl21 C200 H20A 109.3 . . ?
Cl20 C200 H20B 109.3 . . ?
Cl21 C200 H20B 109.3 . . ?
H20A C200 H20B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Ni1 O1 C100 78.27(13) . . . . ?
C1 Ni1 O1 C100 -107.86(13) . . . . ?
C3 N5 N3 N1 -0.58(19) . . . . ?
C12 N5 N3 N1 -179.65(14) . . . . ?
N5 N3 N1 C1 0.64(19) . . . . ?
N5 N3 N1 C18 -174.27(14) . . . . ?
C2 Ni1 N10 C13 173.10(16) . . . . ?
C1 Ni1 N10 C13 -0.95(16) . . . . ?
C2 Ni1 N10 C19 -17.49(15) . . . . ?
C1 Ni1 N10 C19 168.47(15) . . . . ?
C2 N2 N4 N6 0.8(2) . . . . ?
C24 N2 N4 N6 -171.79(15) . . . . ?
N2 N4 N6 C4 0.52(19) . . . . ?
N2 N4 N6 C11 176.36(14) . . . . ?
Ni1 O1 C100 O2 -3.6(2) . . . . ?
Ni1 O1 C100 C101 175.82(12) . . . . ?
N3 N1 C1 C3 -0.4(2) . . . . ?
C18 N1 C1 C3 173.94(16) . . . . ?
N3 N1 C1 Ni1 175.34(12) . . . . ?
C18 N1 C1 Ni1 -10.3(3) . . . . ?
N3 N5 C3 C1 0.4(2) . . . . ?
C12 N5 C3 C1 179.32(16) . . . . ?
N3 N5 C3 C6 176.53(16) . . . . ?
C12 N5 C3 C6 -4.5(3) . . . . ?
N1 C1 C3 N5 0.05(18) . . . . ?
Ni1 C1 C3 N5 -175.31(13) . . . . ?
N1 C1 C3 C6 -175.33(19) . . . . ?
Ni1 C1 C3 C6 9.3(3) . . . . ?
N5 C3 C6 C8 12.0(2) . . . . ?
C1 C3 C6 C8 -173.10(19) . . . . ?
C3 C6 C8 C10 -40.2(2) . . . . ?
C6 C8 C10 C12 62.0(2) . . . . ?
N3 N5 C12 C10 -156.65(16) . . . . ?
C3 N5 C12 C10 24.4(2) . . . . ?
C8 C10 C12 N5 -51.4(2) . . . . ?
N3 N1 C18 C17 -0.1(2) . . . . ?
C1 N1 C18 C17 -174.43(17) . . . . ?
N3 N1 C18 C13 176.36(16) . . . . ?
C1 N1 C18 C13 2.0(3) . . . . ?
C13 C18 C17 C16 -1.3(3) . . . . ?
N1 C18 C17 C16 175.09(16) . . . . ?
C18 C17 C16 C15 -2.6(3) . . . . ?
C18 C17 C16 C25 177.90(17) . . . . ?
C17 C16 C15 C14 3.0(3) . . . . ?
C25 C16 C15 C14 -177.47(17) . . . . ?
C16 C15 C14 C13 0.4(3) . . . . ?
C16 C15 C14 C20 178.79(19) . . . . ?
C19 N10 C13 C18 -177.58(18) . . . . ?
Ni1 N10 C13 C18 -6.3(3) . . . . ?
C19 N10 C13 C14 1.0(2) . . . . ?
Ni1 N10 C13 C14 172.27(12) . . . . ?
C17 C18 C13 N10 -176.81(17) . . . . ?
N1 C18 C13 N10 6.7(3) . . . . ?
C17 C18 C13 C14 4.7(3) . . . . ?
N1 C18 C13 C14 -171.84(16) . . . . ?
C15 C14 C13 N10 177.01(16) . . . . ?
C20 C14 C13 N10 -1.8(2) . . . . ?
C15 C14 C13 C18 -4.3(3) . . . . ?
C20 C14 C13 C18 176.90(16) . . . . ?
C13 N10 C19 C24 -178.24(19) . . . . ?
Ni1 N10 C19 C24 10.3(3) . . . . ?
C13 N10 C19 C20 0.3(2) . . . . ?
Ni1 N10 C19 C20 -171.13(12) . . . . ?
N10 C19 C24 C23 -178.57(17) . . . . ?
C20 C19 C24 C23 3.0(3) . . . . ?
N10 C19 C24 N2 4.3(3) . . . . ?
C20 C19 C24 N2 -174.18(15) . . . . ?
N4 N2 C24 C23 -9.8(3) . . . . ?
C2 N2 C24 C23 178.50(17) . . . . ?
N4 N2 C24 C19 167.34(16) . . . . ?
C2 N2 C24 C19 -4.4(3) . . . . ?
C19 C24 C23 C22 -0.4(3) . . . . ?
N2 C24 C23 C22 176.61(16) . . . . ?
C24 C23 C22 C21 -2.2(3) . . . . ?
C24 C23 C22 C29 176.61(17) . . . . ?
C23 C22 C21 C20 2.1(3) . . . . ?
C29 C22 C21 C20 -176.61(17) . . . . ?
C22 C21 C20 C19 0.5(3) . . . . ?
C22 C21 C20 C14 -179.98(19) . . . . ?
N10 C19 C20 C21 178.30(16) . . . . ?
C24 C19 C20 C21 -3.0(3) . . . . ?
N10 C19 C20 C14 -1.4(2) . . . . ?
C24 C19 C20 C14 177.31(16) . . . . ?
C15 C14 C20 C21 3.6(4) . . . . ?
C13 C14 C20 C21 -177.8(2) . . . . ?
C15 C14 C20 C19 -176.8(2) . . . . ?
C13 C14 C20 C19 1.8(2) . . . . ?
C21 C22 C29 C30 -2.6(3) . . . . ?
C23 C22 C29 C30 178.65(17) . . . . ?
C21 C22 C29 C31 -123.31(19) . . . . ?
C23 C22 C29 C31 58.0(2) . . . . ?
C21 C22 C29 C32 117.0(2) . . . . ?
C23 C22 C29 C32 -61.7(2) . . . . ?
N4 N6 C11 C9 179.50(16) . . . . ?
C4 N6 C11 C9 -5.4(3) . . . . ?
N6 C11 C9 C7 37.1(2) . . . . ?
C11 C9 C7 C5 -62.7(2) . . . . ?
C9 C7 C5 C4 53.4(2) . . . . ?
N4 N6 C4 C2 -1.6(2) . . . . ?
C11 N6 C4 C2 -176.90(16) . . . . ?
N4 N6 C4 C5 173.35(16) . . . . ?
C11 N6 C4 C5 -2.0(3) . . . . ?
C7 C5 C4 N6 -22.3(2) . . . . ?
C7 C5 C4 C2 151.1(2) . . . . ?
N4 N2 C2 C4 -1.6(2) . . . . ?
C24 N2 C2 C4 170.27(16) . . . . ?
N4 N2 C2 Ni1 178.63(12) . . . . ?
C24 N2 C2 Ni1 -9.5(3) . . . . ?
N6 C4 C2 N2 1.79(18) . . . . ?
C5 C4 C2 N2 -172.16(19) . . . . ?
N6 C4 C2 Ni1 -178.49(13) . . . . ?
C5 C4 C2 Ni1 7.6(3) . . . . ?
C15 C16 C25 C28 175.73(17) . . . . ?
C17 C16 C25 C28 -4.8(3) . . . . ?
C15 C16 C25 C26 55.7(2) . . . . ?
C17 C16 C25 C26 -124.8(2) . . . . ?
C15 C16 C25 C27 -63.9(2) . . . . ?
C17 C16 C25 C27 115.6(2) . . . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.056

