# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Cu_pdp
_database_code_depnum_ccdc_archive 'CCDC 1431584'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_audit_creation_date             2015-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H42 Cu N4 O4, 2(C H Cl3)'
_chemical_formula_sum            'C36 H44 Cl6 Cu N4 O4'
_chemical_formula_weight         872.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   11.6428(10)
_cell_length_b                   13.6677(12)
_cell_length_c                   14.1795(12)
_cell_angle_alpha                84.481(3)
_cell_angle_beta                 68.110(2)
_cell_angle_gamma                72.003(3)
_cell_volume                     1990.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2461
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  .7452
_exptl_absorpt_correction_T_min  .6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2008/4 (Bruker,2010) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0805 before and 0.0558 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0849 before and 0.0552 after correction.
 The Ratio of minimum to maximum transmission is 0.86.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 41482 reflections, Rint = 0.0807
 (15002 with I > 3sig(I), Rint = 0.0507)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.711
_diffrn_reflns_theta_min         1.548
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5202
_reflns_number_total             7563
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+0.7108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1517
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5A(0.019) H10A(0.037) H10B(0.037) H5B(0.02) H10C(0.03)
 H10D(0.03) H16A(0.032) H16B(0.032) H12A(0.029) H12B(0.029) H12C(0.034)
 H12D(0.034) H14A(0.029) H14B(0.029) H14C(0.027) H14D(0.027) H15A(0.047)
 H15B(0.047) H15C(0.047) H13A(0.062) H13B(0.062) H13C(0.062) H11A(0.066)
 H11B(0.066) H11C(0.066) H16C(0.041) H16D(0.041) H15D(0.057) H15E(0.057)
 H15F(0.057) H17A(0.079) H17B(0.079) H17C(0.079) H13D(0.063) H13E(0.063)
 H13F(0.063) H17D(0.068) H17E(0.068) H17F(0.068) H11D(0.064) H11E(0.064)
 H11F(0.064) H18(0.043) H19(0.05)
 Fixed X: H5A(0.6674) H10A(0.4519) H10B(0.6003) H5B(-0.0601) H10C(0.3348)
 H10D(0.2138) H16A(0.4246) H16B(0.5681) H12A(-0.0801) H12B(0.0052) H12C(0.7466)
 H12D(0.7528) H14A(0.7284) H14B(0.7329) H14C(-0.2438) H14D(-0.2848) H15A(-
 0.1727) H15B(-0.1439) H15C(-0.2898) H13A(0.0012) H13B(0.0746) H13C(-0.0804)
 H11A(0.4511) H11B(0.4034) H11C(0.3287) H16C(-0.227) H16D(-0.1097) H15D(0.9094)
 H15E(0.812) H15F(0.8159) H17A(-0.0105) H17B(-0.1211) H17C(-0.1557) H13D(0.92)
 H13E(0.8271) H13F(0.8121) H17D(0.5682) H17E(0.6534) H17F(0.5103) H11D(0.6596)
 H11E(0.5867) H11F(0.5113) H18(0.3104) H19(0.185)
 Fixed Y: H5A(0.4222) H10A(0.0965) H10B(0.0657) H5B(0.6649) H10C(0.3377)
 H10D(0.4087) H16A(0.8712) H16B(0.8193) H12A(0.5799) H12B(0.5218) H12C(0.2413)
 H12D(0.1413) H14A(0.6557) H14B(0.5371) H14C(0.7463) H14D(0.8211) H15A(0.9316)
 H15B(0.8591) H15C(0.9224) H13A(0.7216) H13B(0.664) H13C(0.7003) H11A(0.4561)
 H11B(0.4249) H11C(0.5328) H16C(0.8118) H16D(0.7543) H15D(0.5543) H15E(0.5252)
 H15F(0.6416) H17A(0.8858) H17B(0.9415) H17C(0.9377) H13D(0.2141) H13E(0.2128)
 H13F(0.3175) H17D(0.9422) H17E(0.8304) H17F(0.8793) H11D(0.1128) H11E(0.0267)
 H11F(0.1447) H18(0.7303) H19(0.9379)
 Fixed Z: H5A(0.0408) H10A(0.2825) H10B(0.2072) H5B(0.5295) H10C(0.6405)
 H10D(0.7285) H16A(0.0274) H16B(-0.0506) H12A(0.6819) H12B(0.7481) H12C(0.0159)
 H12D(0.0848) H14A(-0.0953) H14B(-0.0843) H14C(0.4885) H14D(0.405) H15A(0.4288)
 H15B(0.5179) H15C(0.5306) H13A(0.6705) H13B(0.745) H13C(0.7853) H11A(0.6202)
 H11B(0.7371) H11C(0.7024) H16C(0.2264) H16D(0.1274) H15D(-0.053) H15E(0.0517)
 H15F(0.0322) H17A(0.1095) H17B(0.212) H17C(0.1135) H13D(0.0706) H13E(0.1868)
 H13F(0.1251) H17D(0.0545) H17E(0.0725) H17F(0.1527) H11D(0.3331) H11E(0.3745)
 H11F(0.4083) H18(0.3651) H19(0.2177)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29095(6) 0.53694(5) 0.27467(5) 0.01674(17) Uani 1 1 d . . . . .
Cl4 Cl -0.00533(16) 1.06024(13) 0.29830(13) 0.0418(4) Uani 1 1 d . . . . .
Cl1 Cl 0.30267(18) 0.71688(13) 0.52842(14) 0.0465(5) Uani 1 1 d . . . . .
Cl2 Cl 0.14610(17) 0.87354(14) 0.43859(14) 0.0477(5) Uani 1 1 d . . . . .
Cl6 Cl 0.25549(19) 1.07352(17) 0.22838(17) 0.0616(6) Uani 1 1 d . . . . .
Cl5 Cl 0.15210(19) 1.03618(16) 0.08494(14) 0.0577(5) Uani 1 1 d . . . . .
Cl3 Cl 0.42159(19) 0.84098(16) 0.36986(16) 0.0619(6) Uani 1 1 d . . . . .
O2B O 0.1434(4) 0.6529(3) 0.1192(3) 0.0269(9) Uani 1 1 d . . . . .
O2A O 0.2881(4) 0.7753(3) 0.1946(3) 0.0252(9) Uani 1 1 d . . . . .
O1A O 0.2907(4) 0.2963(3) 0.3316(3) 0.0267(9) Uani 1 1 d . . . . .
O1B O 0.4201(4) 0.3975(3) 0.4361(3) 0.0293(10) Uani 1 1 d . . . . .
N2A N 0.4060(4) 0.6015(3) 0.1665(3) 0.0159(10) Uani 1 1 d . . . . .
N1A N 0.4088(4) 0.4001(3) 0.2277(3) 0.0160(10) Uani 1 1 d . . . . .
N1B N 0.2361(4) 0.5183(3) 0.4223(3) 0.0188(10) Uani 1 1 d . . . . .
N2B N 0.1205(4) 0.6312(3) 0.2895(3) 0.0172(10) Uani 1 1 d . . . . .
C8A C 0.5003(5) 0.7216(4) 0.0594(4) 0.0203(12) Uani 1 1 d . . . . .
C2B C 0.2322(5) 0.4641(4) 0.5869(4) 0.0163(11) Uani 1 1 d . . . . .
C6A C 0.5237(5) 0.5532(4) 0.0990(4) 0.0153(11) Uani 1 1 d . . . . .
C8B C -0.0582(5) 0.7432(4) 0.2525(4) 0.0237(13) Uani 1 1 d . . . . .
C4A C 0.5294(5) 0.3773(4) 0.1558(4) 0.0142(11) Uani 1 1 d . . . . .
C7A C 0.5850(5) 0.6284(4) 0.0319(4) 0.0177(12) Uani 1 1 d . . . . .
C7B C -0.0922(5) 0.7390(4) 0.3533(4) 0.0202(12) Uani 1 1 d . . . . .
C3B C 0.1157(5) 0.5309(4) 0.5969(4) 0.0184(12) Uani 1 1 d . . . . .
C5A C 0.5842(5) 0.4476(4) 0.0920(4) 0.0159(11) Uani 1 1 d . . . . .
H5A H 0.6674 0.4222 0.0408 0.019 Uiso 1 1 calc R . . . .
C10A C 0.5344(6) 0.1134(4) 0.2632(5) 0.0306(15) Uani 1 1 d . . . . .
H10A H 0.4519 0.0965 0.2825 0.037 Uiso 1 1 calc R . . . .
H10B H 0.6003 0.0657 0.2072 0.037 Uiso 1 1 calc R . . . .
C9B C 0.0794(5) 0.6730(4) 0.2091(4) 0.0205(12) Uani 1 1 d . . . . .
C1B C 0.3105(5) 0.4535(4) 0.4760(4) 0.0205(12) Uani 1 1 d . . . . .
C2A C 0.5160(5) 0.2227(4) 0.2262(4) 0.0216(12) Uani 1 1 d . . . . .
C3A C 0.5977(5) 0.2653(4) 0.1547(4) 0.0197(12) Uani 1 1 d . . . . .
C5B C 0.0168(5) 0.6358(4) 0.4734(4) 0.0170(12) Uani 1 1 d . . . . .
H5B H -0.0601 0.6649 0.5295 0.020 Uiso 1 1 calc R . . . .
C6B C 0.0205(5) 0.6662(4) 0.3758(4) 0.0166(12) Uani 1 1 d . . . . .
C4B C 0.1204(5) 0.5648(4) 0.4928(4) 0.0150(11) Uani 1 1 d . . . . .
C10B C 0.2860(6) 0.4098(4) 0.6638(4) 0.0248(13) Uani 1 1 d . . . . .
H10C H 0.3348 0.3377 0.6405 0.030 Uiso 1 1 calc R . . . .
H10D H 0.2138 0.4087 0.7285 0.030 Uiso 1 1 calc R . . . .
C16A C 0.5114(6) 0.8254(4) 0.0220(4) 0.0270(14) Uani 1 1 d . . . . .
H16A H 0.4246 0.8712 0.0274 0.032 Uiso 1 1 calc R . . . .
H16B H 0.5681 0.8193 -0.0506 0.032 Uiso 1 1 calc R . . . .
C1A C 0.3930(5) 0.3059(4) 0.2716(4) 0.0194(12) Uani 1 1 d . . . . .
C12B C 0.0011(5) 0.5720(4) 0.6934(4) 0.0238(13) Uani 1 1 d . . . . .
H12A H -0.0801 0.5799 0.6819 0.029 Uiso 1 1 calc R . . . .
H12B H 0.0052 0.5218 0.7481 0.029 Uiso 1 1 calc R . . . .
C12A C 0.7352(5) 0.2169(4) 0.0859(5) 0.0285(14) Uani 1 1 d . . . . .
H12C H 0.7466 0.2413 0.0159 0.034 Uiso 1 1 calc R . . . .
H12D H 0.7528 0.1413 0.0848 0.034 Uiso 1 1 calc R . . . .
C14A C 0.7193(5) 0.5993(4) -0.0464(4) 0.0239(13) Uani 1 1 d . . . . .
H14A H 0.7284 0.6557 -0.0953 0.029 Uiso 1 1 calc R . . . .
H14B H 0.7329 0.5371 -0.0843 0.029 Uiso 1 1 calc R . . . .
C9A C 0.3852(5) 0.7068(4) 0.1462(4) 0.0210(12) Uani 1 1 d . . . . .
C14B C -0.2165(5) 0.7951(4) 0.4347(4) 0.0229(13) Uani 1 1 d . . . . .
H14C H -0.2438 0.7463 0.4885 0.027 Uiso 1 1 calc R . . . .
H14D H -0.2848 0.8211 0.4050 0.027 Uiso 1 1 calc R . . . .
C15B C -0.2047(6) 0.8851(4) 0.4822(5) 0.0310(15) Uani 1 1 d . . . . .
H15A H -0.1727 0.9316 0.4288 0.047 Uiso 1 1 calc GR . . . .
H15B H -0.1439 0.8591 0.5179 0.047 Uiso 1 1 calc GR . . . .
H15C H -0.2898 0.9224 0.5306 0.047 Uiso 1 1 calc GR . . . .
C13B C -0.0010(7) 0.6731(5) 0.7264(5) 0.0413(18) Uani 1 1 d . . . . .
H13A H 0.0012 0.7216 0.6705 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.0746 0.6640 0.7450 0.062 Uiso 1 1 calc GR . . . .
H13C H -0.0804 0.7003 0.7853 0.062 Uiso 1 1 calc GR . . . .
C11B C 0.3752(7) 0.4604(6) 0.6825(5) 0.0441(18) Uani 1 1 d . . . . .
H11A H 0.4511 0.4561 0.6202 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.4034 0.4249 0.7371 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.3287 0.5328 0.7024 0.066 Uiso 1 1 calc GR . . . .
C16B C -0.1330(6) 0.7980(5) 0.1874(5) 0.0342(16) Uani 1 1 d . . . . .
H16C H -0.2270 0.8118 0.2264 0.041 Uiso 1 1 calc R . . . .
H16D H -0.1097 0.7543 0.1274 0.041 Uiso 1 1 calc R . . . .
C15A C 0.8235(6) 0.5782(5) 0.0003(5) 0.0383(16) Uani 1 1 d . . . . .
H15D H 0.9094 0.5543 -0.0530 0.057 Uiso 1 1 calc GR . . . .
H15E H 0.8120 0.5252 0.0517 0.057 Uiso 1 1 calc GR . . . .
H15F H 0.8159 0.6416 0.0322 0.057 Uiso 1 1 calc GR . . . .
C17B C -0.1023(8) 0.9000(5) 0.1525(6) 0.052(2) Uani 1 1 d . . . . .
H17A H -0.0105 0.8858 0.1095 0.079 Uiso 1 1 calc GR . . . .
H17B H -0.1211 0.9415 0.2120 0.079 Uiso 1 1 calc GR . . . .
H17C H -0.1557 0.9377 0.1135 0.079 Uiso 1 1 calc GR . . . .
C13A C 0.8323(6) 0.2426(6) 0.1202(5) 0.0423(18) Uani 1 1 d . . . . .
H13D H 0.9200 0.2141 0.0706 0.063 Uiso 1 1 calc GR . . . .
H13E H 0.8271 0.2128 0.1868 0.063 Uiso 1 1 calc GR . . . .
H13F H 0.8121 0.3175 0.1251 0.063 Uiso 1 1 calc GR . . . .
C17A C 0.5656(7) 0.8735(5) 0.0805(5) 0.0455(18) Uani 1 1 d . . . . .
H17D H 0.5682 0.9422 0.0545 0.068 Uiso 1 1 calc GR . . . .
H17E H 0.6534 0.8304 0.0725 0.068 Uiso 1 1 calc GR . . . .
H17F H 0.5103 0.8793 0.1527 0.068 Uiso 1 1 calc GR . . . .
C11A C 0.5767(7) 0.0981(5) 0.3525(5) 0.0424(17) Uani 1 1 d . . . . .
H11D H 0.6596 0.1128 0.3331 0.064 Uiso 1 1 calc GR . . . .
H11E H 0.5867 0.0267 0.3745 0.064 Uiso 1 1 calc GR . . . .
H11F H 0.5113 0.1447 0.4083 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.2964(6) 0.7816(5) 0.4171(5) 0.0356(15) Uani 1 1 d . . . . .
H18 H 0.3104 0.7303 0.3651 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1522(7) 1.0137(5) 0.2092(5) 0.0413(17) Uani 1 1 d . . . . .
H19 H 0.1850 0.9379 0.2177 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2A 1.966(4) . ?
Cu1 N1A 1.949(4) . ?
Cu1 N1B 1.964(4) . ?
Cu1 N2B 1.950(4) . ?
Cl4 C19 1.752(7) . ?
Cl1 C18 1.749(6) . ?
Cl2 C18 1.747(6) . ?
Cl6 C19 1.756(8) . ?
Cl5 C19 1.759(7) . ?
Cl3 C18 1.769(7) . ?
O2B C9B 1.220(6) . ?
O2A C9A 1.232(6) . ?
O1A C1A 1.215(6) . ?
O1B C1B 1.214(6) . ?
N2A C6A 1.348(6) . ?
N2A C9A 1.404(7) . ?
N1A C4A 1.353(6) . ?
N1A C1A 1.409(7) . ?
N1B C1B 1.415(7) . ?
N1B C4B 1.344(7) . ?
N2B C9B 1.403(7) . ?
N2B C6B 1.337(6) . ?
C8A C7A 1.334(7) . ?
C8A C16A 1.493(7) . ?
C8A C9A 1.497(8) . ?
C2B C3B 1.346(7) . ?
C2B C1B 1.490(7) . ?
C2B C10B 1.482(7) . ?
C6A C7A 1.494(7) . ?
C6A C5A 1.391(7) . ?
C8B C7B 1.333(8) . ?
C8B C9B 1.514(7) . ?
C8B C16B 1.495(8) . ?
C4A C5A 1.389(7) . ?
C4A C3A 1.490(7) . ?
C7A C14A 1.497(7) . ?
C7B C6B 1.502(7) . ?
C7B C14B 1.502(7) . ?
C3B C4B 1.490(7) . ?
C3B C12B 1.513(7) . ?
C5A H5A 0.9500 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C2A 1.512(8) . ?
C10A C11A 1.495(9) . ?
C2A C3A 1.335(8) . ?
C2A C1A 1.485(7) . ?
C3A C12A 1.502(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.396(7) . ?
C5B C4B 1.395(7) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.521(9) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.506(9) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B C13B 1.492(8) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.525(9) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.529(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.523(8) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.535(9) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19 1.0000 . ?

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
N1A Cu1 N2A 91.34(17) . . ?
N1A Cu1 N1B 99.99(17) . . ?
N1A Cu1 N2B 144.67(17) . . ?
N1B Cu1 N2A 139.75(17) . . ?
N2B Cu1 N2A 101.78(17) . . ?
N2B Cu1 N1B 90.94(18) . . ?
C6A N2A Cu1 126.5(3) . . ?
C6A N2A C9A 106.1(4) . . ?
C9A N2A Cu1 127.4(3) . . ?
C4A N1A Cu1 126.7(3) . . ?
C4A N1A C1A 106.2(4) . . ?
C1A N1A Cu1 126.6(3) . . ?
C1B N1B Cu1 126.9(4) . . ?
C4B N1B Cu1 127.0(4) . . ?
C4B N1B C1B 106.1(4) . . ?
C9B N2B Cu1 125.3(3) . . ?
C6B N2B Cu1 127.7(4) . . ?
C6B N2B C9B 107.0(4) . . ?
C7A C8A C16A 130.5(5) . . ?
C7A C8A C9A 106.8(5) . . ?
C16A C8A C9A 122.6(5) . . ?
C3B C2B C1B 106.5(4) . . ?
C3B C2B C10B 131.4(5) . . ?
C10B C2B C1B 122.1(5) . . ?
N2A C6A C7A 111.1(4) . . ?
N2A C6A C5A 125.8(5) . . ?
C5A C6A C7A 123.1(5) . . ?
C7B C8B C9B 105.9(5) . . ?
C7B C8B C16B 131.2(5) . . ?
C16B C8B C9B 122.8(5) . . ?
N1A C4A C5A 125.5(4) . . ?
N1A C4A C3A 110.6(4) . . ?
C5A C4A C3A 123.9(5) . . ?
C8A C7A C6A 106.8(5) . . ?
C8A C7A C14A 129.1(5) . . ?
C6A C7A C14A 123.9(5) . . ?
C8B C7B C6B 107.6(5) . . ?
C8B C7B C14B 129.2(5) . . ?
C14B C7B C6B 123.2(5) . . ?
C2B C3B C4B 107.0(5) . . ?
C2B C3B C12B 128.6(5) . . ?
C4B C3B C12B 124.3(5) . . ?
C6A C5A H5A 118.2 . . ?
C4A C5A C6A 123.5(5) . . ?
C4A C5A H5A 118.2 . . ?
H10A C10A H10B 107.9 . . ?
C2A C10A H10A 109.2 . . ?
C2A C10A H10B 109.2 . . ?
C11A C10A H10A 109.2 . . ?
C11A C10A H10B 109.2 . . ?
C11A C10A C2A 112.0(5) . . ?
O2B C9B N2B 125.0(5) . . ?
O2B C9B C8B 126.0(5) . . ?
N2B C9B C8B 108.9(4) . . ?
O1B C1B N1B 124.4(5) . . ?
O1B C1B C2B 126.4(5) . . ?
N1B C1B C2B 109.2(4) . . ?
C3A C2A C10A 130.8(5) . . ?
C3A C2A C1A 107.0(5) . . ?
C1A C2A C10A 122.2(5) . . ?
C4A C3A C12A 123.3(5) . . ?
C2A C3A C4A 107.1(5) . . ?
C2A C3A C12A 129.6(5) . . ?
C6B C5B H5B 118.3 . . ?
C4B C5B H5B 118.3 . . ?
C4B C5B C6B 123.3(5) . . ?
N2B C6B C7B 110.5(5) . . ?
N2B C6B C5B 125.4(5) . . ?
C5B C6B C7B 123.9(5) . . ?
N1B C4B C3B 111.1(4) . . ?
N1B C4B C5B 125.6(5) . . ?
C5B C4B C3B 123.3(5) . . ?
C2B C10B H10C 109.1 . . ?
C2B C10B H10D 109.1 . . ?
C2B C10B C11B 112.5(5) . . ?
H10C C10B H10D 107.8 . . ?
C11B C10B H10C 109.1 . . ?
C11B C10B H10D 109.1 . . ?
C8A C16A H16A 109.0 . . ?
C8A C16A H16B 109.0 . . ?
C8A C16A C17A 112.8(5) . . ?
H16A C16A H16B 107.8 . . ?
C17A C16A H16A 109.0 . . ?
C17A C16A H16B 109.0 . . ?
O1A C1A N1A 123.7(5) . . ?
O1A C1A C2A 127.1(5) . . ?
N1A C1A C2A 109.0(5) . . ?
C3B C12B H12A 109.3 . . ?
C3B C12B H12B 109.3 . . ?
H12A C12B H12B 107.9 . . ?
C13B C12B C3B 111.7(5) . . ?
C13B C12B H12A 109.3 . . ?
C13B C12B H12B 109.3 . . ?
C3A C12A H12C 109.2 . . ?
C3A C12A H12D 109.2 . . ?
C3A C12A C13A 112.1(5) . . ?
H12C C12A H12D 107.9 . . ?
C13A C12A H12C 109.2 . . ?
C13A C12A H12D 109.2 . . ?
C7A C14A H14A 109.1 . . ?
C7A C14A H14B 109.1 . . ?
C7A C14A C15A 112.6(5) . . ?
H14A C14A H14B 107.8 . . ?
C15A C14A H14A 109.1 . . ?
C15A C14A H14B 109.1 . . ?
O2A C9A N2A 124.5(5) . . ?
O2A C9A C8A 126.2(5) . . ?
N2A C9A C8A 109.2(5) . . ?
C7B C14B H14C 109.0 . . ?
C7B C14B H14D 109.0 . . ?
C7B C14B C15B 112.8(5) . . ?
H14C C14B H14D 107.8 . . ?
C15B C14B H14C 109.0 . . ?
C15B C14B H14D 109.0 . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C8B C16B H16C 109.7 . . ?
C8B C16B H16D 109.7 . . ?
C8B C16B C17B 109.8(5) . . ?
H16C C16B H16D 108.2 . . ?
C17B C16B H16C 109.7 . . ?
C17B C16B H16D 109.7 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
Cl1 C18 Cl3 109.4(4) . . ?
Cl1 C18 H18 108.7 . . ?
Cl2 C18 Cl1 111.3(4) . . ?
Cl2 C18 Cl3 110.1(3) . . ?
Cl2 C18 H18 108.7 . . ?
Cl3 C18 H18 108.7 . . ?
Cl4 C19 Cl6 110.4(4) . . ?
Cl4 C19 Cl5 110.3(4) . . ?
Cl4 C19 H19 108.8 . . ?
Cl6 C19 Cl5 109.6(4) . . ?
Cl6 C19 H19 108.8 . . ?
Cl5 C19 H19 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2A C6A C7A -177.0(3) . . . . ?
Cu1 N2A C6A C5A 1.8(7) . . . . ?
Cu1 N2A C9A O2A -0.8(8) . . . . ?
Cu1 N2A C9A C8A 177.7(3) . . . . ?
Cu1 N1A C4A C5A -9.8(7) . . . . ?
Cu1 N1A C4A C3A 169.5(3) . . . . ?
Cu1 N1A C1A O1A 16.3(8) . . . . ?
Cu1 N1A C1A C2A -168.4(3) . . . . ?
Cu1 N1B C1B O1B -1.9(8) . . . . ?
Cu1 N1B C1B C2B 179.1(3) . . . . ?
Cu1 N1B C4B C3B -179.9(3) . . . . ?
Cu1 N1B C4B C5B 0.0(8) . . . . ?
Cu1 N2B C9B O2B 2.7(8) . . . . ?
Cu1 N2B C9B C8B -179.4(3) . . . . ?
Cu1 N2B C6B C7B 179.0(4) . . . . ?
Cu1 N2B C6B C5B -4.4(8) . . . . ?
N2A C6A C7A C8A -1.3(6) . . . . ?
N2A C6A C7A C14A 175.9(5) . . . . ?
N2A C6A C5A C4A -0.4(8) . . . . ?
N1A C4A C5A C6A 4.6(8) . . . . ?
N1A C4A C3A C2A 0.2(6) . . . . ?
N1A C4A C3A C12A -177.6(5) . . . . ?
C8A C7A C14A C15A 99.5(7) . . . . ?
C2B C3B C4B N1B 0.9(6) . . . . ?
C2B C3B C4B C5B -179.0(5) . . . . ?
C2B C3B C12B C13B 95.3(7) . . . . ?
C6A N2A C9A O2A -178.4(5) . . . . ?
C6A N2A C9A C8A 0.1(6) . . . . ?
C6A C7A C14A C15A -77.1(7) . . . . ?
C8B C7B C6B N2B 2.2(6) . . . . ?
C8B C7B C6B C5B -174.5(5) . . . . ?
C8B C7B C14B C15B -103.1(7) . . . . ?
C4A N1A C1A O1A -171.8(5) . . . . ?
C4A N1A C1A C2A 3.4(6) . . . . ?
C4A C3A C12A C13A 73.5(7) . . . . ?
C7A C8A C16A C17A -89.8(8) . . . . ?
C7A C8A C9A O2A 177.6(5) . . . . ?
C7A C8A C9A N2A -0.9(6) . . . . ?
C7A C6A C5A C4A 178.2(5) . . . . ?
C7B C8B C9B O2B 177.0(6) . . . . ?
C7B C8B C9B N2B -0.9(7) . . . . ?
C7B C8B C16B C17B 97.6(8) . . . . ?
C3B C2B C1B O1B -177.6(6) . . . . ?
C3B C2B C1B N1B 1.3(6) . . . . ?
C3B C2B C10B C11B -100.9(7) . . . . ?
C5A C6A C7A C8A 179.9(5) . . . . ?
C5A C6A C7A C14A -2.9(8) . . . . ?
C5A C4A C3A C2A 179.6(5) . . . . ?
C5A C4A C3A C12A 1.8(8) . . . . ?
C10A C2A C3A C4A -176.2(6) . . . . ?
C10A C2A C3A C12A 1.4(11) . . . . ?
C10A C2A C1A O1A -10.0(9) . . . . ?
C10A C2A C1A N1A 174.9(5) . . . . ?
C9B N2B C6B C7B -2.7(6) . . . . ?
C9B N2B C6B C5B 173.9(5) . . . . ?
C9B C8B C7B C6B -0.7(6) . . . . ?
C9B C8B C7B C14B 178.3(6) . . . . ?
C9B C8B C16B C17B -85.8(7) . . . . ?
C1B N1B C4B C3B 0.0(6) . . . . ?
C1B N1B C4B C5B 179.9(5) . . . . ?
C1B C2B C3B C4B -1.3(6) . . . . ?
C1B C2B C3B C12B -177.7(5) . . . . ?
C1B C2B C10B C11B 76.7(7) . . . . ?
C2A C3A C12A C13A -103.7(7) . . . . ?
C3A C4A C5A C6A -174.7(5) . . . . ?
C3A C2A C1A O1A 171.7(6) . . . . ?
C3A C2A C1A N1A -3.4(6) . . . . ?
C6B N2B C9B O2B -175.6(5) . . . . ?
C6B N2B C9B C8B 2.3(6) . . . . ?
C6B C7B C14B C15B 75.8(7) . . . . ?
C6B C5B C4B N1B 1.3(9) . . . . ?
C6B C5B C4B C3B -178.9(5) . . . . ?
C4B N1B C1B O1B 178.2(5) . . . . ?
C4B N1B C1B C2B -0.7(6) . . . . ?
C4B C3B C12B C13B -80.5(7) . . . . ?
C4B C5B C6B N2B 1.0(9) . . . . ?
C4B C5B C6B C7B 177.2(5) . . . . ?
C10B C2B C3B C4B 176.6(5) . . . . ?
C10B C2B C3B C12B 0.2(10) . . . . ?
C10B C2B C1B O1B 4.3(9) . . . . ?
C10B C2B C1B N1B -176.8(5) . . . . ?
C16A C8A C7A C6A 177.1(5) . . . . ?
C16A C8A C7A C14A 0.1(10) . . . . ?
C16A C8A C9A O2A 1.3(9) . . . . ?
C16A C8A C9A N2A -177.1(5) . . . . ?
C1A N1A C4A C5A 178.4(5) . . . . ?
C1A N1A C4A C3A -2.3(6) . . . . ?
C1A C2A C3A C4A 1.9(6) . . . . ?
C1A C2A C3A C12A 179.5(6) . . . . ?
C12B C3B C4B N1B 177.5(5) . . . . ?
C12B C3B C4B C5B -2.4(8) . . . . ?
C9A N2A C6A C7A 0.7(6) . . . . ?
C9A N2A C6A C5A 179.5(5) . . . . ?
C9A C8A C7A C6A 1.3(6) . . . . ?
C9A C8A C7A C14A -175.8(5) . . . . ?
C9A C8A C16A C17A 85.4(7) . . . . ?
C14B C7B C6B N2B -176.8(5) . . . . ?
C14B C7B C6B C5B 6.4(8) . . . . ?
C16B C8B C7B C6B 176.3(6) . . . . ?
C16B C8B C7B C14B -4.7(11) . . . . ?
C16B C8B C9B O2B -0.4(9) . . . . ?
C16B C8B C9B N2B -178.2(5) . . . . ?
C11A C10A C2A C3A 92.8(8) . . . . ?
C11A C10A C2A C1A -85.1(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zn_pdp
_database_code_depnum_ccdc_archive 'CCDC 1431605'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_audit_creation_date             2015-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H41 N4 O4 Zn, C3 H3'
_chemical_formula_sum            'C37 H44 N4 O4 Zn'
_chemical_formula_weight         674.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.175(3)
_cell_length_b                   11.683(3)
_cell_length_c                   14.705(3)
_cell_angle_alpha                92.050(5)
_cell_angle_beta                 105.445(5)
_cell_angle_gamma                110.322(6)
_cell_volume                     1717.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  .7452
_exptl_absorpt_correction_T_min  .6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0620 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.8981.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29344
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.878
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4596
_reflns_number_total             6063
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+1.6203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H16C(0.59) H16D(0.41) C17B(0.59) H17D(0.295) H17E(0.295)
 H17F(0.295) H17G(0.295) H17H(0.295) H17I(0.295) C17C(0.41) H17J(0.205)
 H17K(0.205) H17L(0.205) H17M(0.205) H17N(0.205) H17O(0.205)
3.a Secondary CH2 refined with riding coordinates:
 C10B(H10A,H10B), C12A(H12A,H12B), C14A(H14A,H14B), C16A(H16A,H16B), C14B(H14C,
 H14D), C10A(H10C,H10D), C12B(H12C,H12D)
3.b Aromatic/amide H refined with riding coordinates:
 C5B(H5B), C5A(H5A), C16B(H16C), C16B(H16D), C1(H1), C2(H2), C3(H3)
3.c Disordered Me refined with riding coordinates:
 C17B(H17D,H17E,H17F,H17G,H17H,H17I), C17C(H17J,H17K,H17L,H17M,H17N,H17O)
3.d Idealised Me refined as rotating group:
 C15B(H15A,H15B,H15C), C13A(H13A,H13B,H13C), C17A(H17A,H17B,H17C), C15A(H15D,
 H15E,H15F), C13B(H13D,H13E,H13F), C11B(H11A,H11B,H11C), C11A(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08914(3) 0.57898(3) 0.76513(2) 0.01715(9) Uani 1 1 d . . . . .
O1A O 0.18284(19) 0.86602(17) 0.71352(13) 0.0279(5) Uani 1 1 d . . . . .
N2A N 0.0781(2) 0.41717(19) 0.70601(14) 0.0160(5) Uani 1 1 d . . . . .
O2B O 0.38965(19) 0.59253(19) 0.89300(14) 0.0343(5) Uani 1 1 d . . . . .
O2A O 0.03753(18) 0.29331(16) 0.82277(13) 0.0254(4) Uani 1 1 d . . . . .
N2B N 0.1959(2) 0.61706(19) 0.90140(14) 0.0186(5) Uani 1 1 d . . . . .
O1B O -0.20265(19) 0.59867(17) 0.64232(12) 0.0268(5) Uani 1 1 d . . . . .
N1B N -0.0602(2) 0.61408(19) 0.79303(13) 0.0162(5) Uani 1 1 d . . . . .
N1A N 0.1521(2) 0.66492(19) 0.66325(14) 0.0172(5) Uani 1 1 d . . . . .
C3A C 0.2202(2) 0.7075(2) 0.52639(17) 0.0172(6) Uani 1 1 d . . . . .
C6A C 0.1057(2) 0.3983(2) 0.62391(17) 0.0161(6) Uani 1 1 d . . . . .
C2A C 0.2335(2) 0.8161(2) 0.56954(18) 0.0190(6) Uani 1 1 d . . . . .
C7B C 0.2557(3) 0.6529(2) 1.06748(18) 0.0221(6) Uani 1 1 d . . . . .
C10B C -0.3973(3) 0.6495(3) 0.7360(2) 0.0355(8) Uani 1 1 d . . . . .
H10A H -0.4338 0.5998 0.6721 0.043 Uiso 1 1 calc R . . . .
H10B H -0.4578 0.6108 0.7739 0.043 Uiso 1 1 calc R . . . .
C1A C 0.1887(2) 0.7916(2) 0.65675(18) 0.0192(6) Uani 1 1 d . . . . .
C5B C 0.0322(2) 0.6548(2) 0.96628(17) 0.0177(6) Uani 1 1 d . . . . .
H5B H 0.0142 0.6723 1.0237 0.021 Uiso 1 1 calc R . . . .
C5A C 0.1442(2) 0.4875(2) 0.56617(17) 0.0154(6) Uani 1 1 d . . . . .
H5A H 0.1546 0.4611 0.5079 0.018 Uiso 1 1 calc R . . . .
C4B C -0.0647(2) 0.6446(2) 0.88121(17) 0.0166(6) Uani 1 1 d . . . . .
C12A C 0.2553(3) 0.6804(3) 0.43911(18) 0.0221(6) Uani 1 1 d . . . . .
H12A H 0.2563 0.7477 0.3999 0.026 Uiso 1 1 calc R . . . .
H12B H 0.1857 0.6031 0.4010 0.026 Uiso 1 1 calc R . . . .
C2B C -0.2606(3) 0.6467(2) 0.78355(18) 0.0214(6) Uani 1 1 d . . . . .
C8A C 0.0708(2) 0.2134(2) 0.68003(18) 0.0177(6) Uani 1 1 d . . . . .
C14A C 0.1244(3) 0.2194(2) 0.52084(18) 0.0206(6) Uani 1 1 d . . . . .
H14A H 0.0851 0.2513 0.4636 0.025 Uiso 1 1 calc R . . . .
H14B H 0.0812 0.1284 0.5095 0.025 Uiso 1 1 calc R . . . .
C7A C 0.0964(2) 0.2685(2) 0.60507(17) 0.0157(6) Uani 1 1 d . . . . .
C8B C 0.3569(3) 0.6321(3) 1.04707(19) 0.0282(7) Uani 1 1 d . . . . .
C4A C 0.1687(2) 0.6122(2) 0.58710(17) 0.0163(6) Uani 1 1 d . . . . .
C16A C 0.0643(3) 0.0878(2) 0.7037(2) 0.0273(7) Uani 1 1 d . . . . .
H16A H 0.1322 0.0977 0.7655 0.033 Uiso 1 1 calc R . . . .
H16B H 0.0882 0.0475 0.6546 0.033 Uiso 1 1 calc R . . . .
C9B C 0.3222(3) 0.6107(3) 0.94014(19) 0.0253(6) Uani 1 1 d . . . . .
C14B C 0.2407(3) 0.6869(3) 1.16173(18) 0.0285(7) Uani 1 1 d . . . . .
H14C H 0.3009 0.6621 1.2127 0.034 Uiso 1 1 calc R . . . .
H14D H 0.1477 0.6414 1.1619 0.034 Uiso 1 1 calc R . . . .
C15B C 0.2738(3) 0.8256(3) 1.1826(2) 0.0376(8) Uani 1 1 d . . . . .
H15A H 0.3646 0.8710 1.1801 0.056 Uiso 1 1 calc GR . . . .
H15B H 0.2678 0.8453 1.2462 0.056 Uiso 1 1 calc GR . . . .
H15C H 0.2100 0.8493 1.1350 0.056 Uiso 1 1 calc GR . . . .
C3B C -0.1909(3) 0.6658(2) 0.87595(18) 0.0194(6) Uani 1 1 d . . . . .
C6B C 0.1538(3) 0.6414(2) 0.97432(17) 0.0183(6) Uani 1 1 d . . . . .
C9A C 0.0586(2) 0.3068(2) 0.74632(18) 0.0186(6) Uani 1 1 d . . . . .
C1B C -0.1767(3) 0.6174(2) 0.72885(18) 0.0195(6) Uani 1 1 d . . . . .
C13A C 0.3912(3) 0.6674(3) 0.4624(2) 0.0275(7) Uani 1 1 d . . . . .
H13A H 0.4601 0.7426 0.5022 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.4122 0.6547 0.4031 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.3885 0.5966 0.4967 0.041 Uiso 1 1 calc GR . . . .
C10A C 0.2894(3) 0.9434(2) 0.5466(2) 0.0274(7) Uani 1 1 d . . . . .
H10C H 0.2305 0.9881 0.5526 0.033 Uiso 1 1 calc R . . . .
H10D H 0.2923 0.9393 0.4799 0.033 Uiso 1 1 calc R . . . .
C17A C -0.0708(3) 0.0035(3) 0.7096(2) 0.0381(8) Uani 1 1 d . . . . .
H17A H -0.0949 0.0416 0.7588 0.057 Uiso 1 1 calc GR . . . .
H17B H -0.0663 -0.0758 0.7259 0.057 Uiso 1 1 calc GR . . . .
H17C H -0.1383 -0.0098 0.6480 0.057 Uiso 1 1 calc GR . . . .
C15A C 0.2741(3) 0.2561(3) 0.53553(19) 0.0260(7) Uani 1 1 d . . . . .
H15D H 0.3168 0.3462 0.5444 0.039 Uiso 1 1 calc GR . . . .
H15E H 0.2883 0.2211 0.4795 0.039 Uiso 1 1 calc GR . . . .
H15F H 0.3134 0.2246 0.5921 0.039 Uiso 1 1 calc GR . . . .
C12B C -0.2223(3) 0.7087(3) 0.96083(18) 0.0245(6) Uani 1 1 d . . . . .
H12C H -0.2040 0.6591 1.0123 0.029 Uiso 1 1 calc R . . . .
H12D H -0.3185 0.6956 0.9433 0.029 Uiso 1 1 calc R . . . .
C13B C -0.1391(3) 0.8453(3) 0.9974(2) 0.0322(7) Uani 1 1 d . . . . .
H13D H -0.0440 0.8578 1.0177 0.048 Uiso 1 1 calc GR . . . .
H13E H -0.1639 0.8711 1.0516 0.048 Uiso 1 1 calc GR . . . .
H13F H -0.1562 0.8944 0.9463 0.048 Uiso 1 1 calc GR . . . .
C16B C 0.4839(3) 0.6267(4) 1.1085(2) 0.0563(11) Uani 1 1 d . . . . .
H16C H 0.4917 0.5505 1.1230 0.068 Uiso 0.59 1 calc R . P A 1
H16D H 0.5236 0.5790 1.0824 0.068 Uiso 0.41 1 calc R . P B 2
C11B C -0.3954(3) 0.7775(3) 0.7256(2) 0.0468(9) Uani 1 1 d . . . . .
H11A H -0.3614 0.8268 0.7888 0.070 Uiso 1 1 calc GR . . . .
H11B H -0.4863 0.7734 0.6945 0.070 Uiso 1 1 calc GR . . . .
H11C H -0.3373 0.8158 0.6868 0.070 Uiso 1 1 calc GR . . . .
C11A C 0.4299(3) 1.0132(3) 0.6135(2) 0.0403(8) Uani 1 1 d . . . . .
H11D H 0.4274 1.0155 0.6796 0.060 Uiso 1 1 calc GR . . . .
H11E H 0.4632 1.0976 0.5988 0.060 Uiso 1 1 calc GR . . . .
H11F H 0.4893 0.9714 0.6050 0.060 Uiso 1 1 calc GR . . . .
C17B C 0.5894(6) 0.7372(6) 1.1432(5) 0.0507(16) Uani 0.59 1 d . . P C 1
H17D H 0.6669 0.7221 1.1824 0.076 Uiso 0.295 1 calc R . P C 1
H17E H 0.6121 0.7786 1.0899 0.076 Uiso 0.295 1 calc R . P C 1
H17F H 0.5644 0.7897 1.1822 0.076 Uiso 0.295 1 calc R . P C 1
H17G H 0.5620 0.8048 1.1206 0.076 Uiso 0.295 1 calc R . P C 1
H17H H 0.6169 0.7483 1.2131 0.076 Uiso 0.295 1 calc R . P C 1
H17I H 0.6645 0.7372 1.1208 0.076 Uiso 0.295 1 calc R . P C 1
C17C C 0.5483(9) 0.6867(10) 1.2014(6) 0.058(3) Uani 0.41 1 d . . P C 2
H17J H 0.6296 0.6693 1.2271 0.086 Uiso 0.205 1 calc R . P C 2
H17K H 0.5720 0.7758 1.2017 0.086 Uiso 0.205 1 calc R . P C 2
H17L H 0.4887 0.6573 1.2409 0.086 Uiso 0.205 1 calc R . P C 2
H17M H 0.4973 0.7323 1.2194 0.086 Uiso 0.205 1 calc R . P C 2
H17N H 0.5549 0.6258 1.2447 0.086 Uiso 0.205 1 calc R . P C 2
H17O H 0.6382 0.7443 1.2056 0.086 Uiso 0.205 1 calc R . P C 2
C1 C 0.5568(3) 1.0819(3) 1.0829(2) 0.0401(8) Uani 1 1 d . . . . .
H1 H 0.5954 1.1387 1.1401 0.048 Uiso 1 1 calc R . . . .
C2 C 0.6306(4) 1.0289(4) 1.0514(3) 0.0594(11) Uani 1 1 d . . . . .
H2 H 0.7214 1.0479 1.0865 0.071 Uiso 1 1 calc R . . . .
C3 C 0.5731(4) 0.9465(4) 0.9675(3) 0.0647(12) Uani 1 1 d . . . . .
H3 H 0.6252 0.9094 0.9452 0.078 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2A 2.002(2) . ?
Zn1 N2B 1.983(2) . ?
Zn1 N1B 1.988(2) . ?
Zn1 N1A 1.981(2) . ?
O1A C1A 1.214(3) . ?
N2A C6A 1.352(3) . ?
N2A C9A 1.411(3) . ?
O2B C9B 1.213(3) . ?
O2A C9A 1.213(3) . ?
N2B C9B 1.404(3) . ?
N2B C6B 1.339(3) . ?
O1B C1B 1.221(3) . ?
N1B C4B 1.351(3) . ?
N1B C1B 1.404(3) . ?
N1A C1A 1.406(3) . ?
N1A C4A 1.345(3) . ?
C3A C2A 1.340(3) . ?
C3A C12A 1.492(3) . ?
C3A C4A 1.507(4) . ?
C6A C5A 1.392(3) . ?
C6A C7A 1.495(3) . ?
C2A C1A 1.499(4) . ?
C2A C10A 1.489(4) . ?
C7B C8B 1.339(4) . ?
C7B C14B 1.496(4) . ?
C7B C6B 1.497(3) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10B C2B 1.514(4) . ?
C10B C11B 1.502(4) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.389(3) . ?
C5B C6B 1.396(3) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.392(3) . ?
C4B C3B 1.498(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.528(3) . ?
C2B C3B 1.340(3) . ?
C2B C1B 1.499(4) . ?
C8A C7A 1.342(3) . ?
C8A C16A 1.502(4) . ?
C8A C9A 1.502(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C7A 1.497(3) . ?
C14A C15A 1.527(4) . ?
C8B C9B 1.505(4) . ?
C8B C16B 1.489(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.516(4) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.531(4) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C3B C12B 1.498(3) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.526(4) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.531(4) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C16B H16C 0.9500 . ?
C16B H16D 0.9500 . ?
C16B C17B 1.376(7) . ?
C16B C17C 1.390(9) . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C17B H17G 0.9800 . ?
C17B H17H 0.9800 . ?
C17B H17I 0.9800 . ?
C17C H17J 0.9800 . ?
C17C H17K 0.9800 . ?
C17C H17L 0.9800 . ?
C17C H17M 0.9800 . ?
C17C H17N 0.9800 . ?
C17C H17O 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.347(5) . ?
C1 C3 1.357(5) 2_677 ?
C2 H2 0.9500 . ?
C2 C3 1.388(5) . ?
C3 C1 1.357(5) 2_677 ?
C3 H3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2B Zn1 N2A 111.22(8) . . ?
N2B Zn1 N1B 92.53(8) . . ?
N1B Zn1 N2A 125.95(9) . . ?
N1A Zn1 N2A 91.94(8) . . ?
N1A Zn1 N2B 123.85(9) . . ?
N1A Zn1 N1B 114.47(8) . . ?
C6A N2A Zn1 125.30(16) . . ?
C6A N2A C9A 106.7(2) . . ?
C9A N2A Zn1 127.53(16) . . ?
C9B N2B Zn1 126.80(17) . . ?
C6B N2B Zn1 125.52(17) . . ?
C6B N2B C9B 107.4(2) . . ?
C4B N1B Zn1 124.81(16) . . ?
C4B N1B C1B 106.4(2) . . ?
C1B N1B Zn1 128.73(16) . . ?
C1A N1A Zn1 126.97(16) . . ?
C4A N1A Zn1 125.99(17) . . ?
C4A N1A C1A 107.0(2) . . ?
C2A C3A C12A 129.2(2) . . ?
C2A C3A C4A 106.5(2) . . ?
C12A C3A C4A 124.1(2) . . ?
N2A C6A C5A 125.6(2) . . ?
N2A C6A C7A 110.7(2) . . ?
C5A C6A C7A 123.6(2) . . ?
C3A C2A C1A 107.2(2) . . ?
C3A C2A C10A 130.7(2) . . ?
C10A C2A C1A 121.9(2) . . ?
C8B C7B C14B 130.0(2) . . ?
C8B C7B C6B 106.8(2) . . ?
C14B C7B C6B 123.2(2) . . ?
H10A C10B H10B 107.7 . . ?
C2B C10B H10A 108.9 . . ?
C2B C10B H10B 108.9 . . ?
C11B C10B H10A 108.9 . . ?
C11B C10B H10B 108.9 . . ?
C11B C10B C2B 113.2(3) . . ?
O1A C1A N1A 124.1(2) . . ?
O1A C1A C2A 127.3(2) . . ?
N1A C1A C2A 108.6(2) . . ?
C4B C5B H5B 117.3 . . ?
C4B C5B C6B 125.4(2) . . ?
C6B C5B H5B 117.3 . . ?
C6A C5A H5A 117.4 . . ?
C6A C5A C4A 125.2(2) . . ?
C4A C5A H5A 117.4 . . ?
N1B C4B C5B 125.9(2) . . ?
N1B C4B C3B 110.6(2) . . ?
C5B C4B C3B 123.5(2) . . ?
C3A C12A H12A 109.1 . . ?
C3A C12A H12B 109.1 . . ?
C3A C12A C13A 112.5(2) . . ?
H12A C12A H12B 107.8 . . ?
C13A C12A H12A 109.1 . . ?
C13A C12A H12B 109.1 . . ?
C3B C2B C10B 130.6(2) . . ?
C3B C2B C1B 106.4(2) . . ?
C1B C2B C10B 122.9(2) . . ?
C7A C8A C16A 130.1(2) . . ?
C7A C8A C9A 106.8(2) . . ?
C9A C8A C16A 122.9(2) . . ?
H14A C14A H14B 107.9 . . ?
C7A C14A H14A 109.2 . . ?
C7A C14A H14B 109.2 . . ?
C7A C14A C15A 111.9(2) . . ?
C15A C14A H14A 109.2 . . ?
C15A C14A H14B 109.2 . . ?
C6A C7A C14A 123.7(2) . . ?
C8A C7A C6A 107.0(2) . . ?
C8A C7A C14A 129.0(2) . . ?
C7B C8B C9B 106.9(2) . . ?
C7B C8B C16B 132.3(3) . . ?
C16B C8B C9B 120.8(3) . . ?
N1A C4A C3A 110.6(2) . . ?
N1A C4A C5A 125.8(2) . . ?
C5A C4A C3A 123.6(2) . . ?
C8A C16A H16A 108.6 . . ?
C8A C16A H16B 108.6 . . ?
C8A C16A C17A 114.6(2) . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
O2B C9B N2B 124.2(2) . . ?
O2B C9B C8B 127.6(2) . . ?
N2B C9B C8B 108.2(2) . . ?
C7B C14B H14C 109.3 . . ?
C7B C14B H14D 109.3 . . ?
C7B C14B C15B 111.6(2) . . ?
H14C C14B H14D 108.0 . . ?
C15B C14B H14C 109.3 . . ?
C15B C14B H14D 109.3 . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C4B C3B C12B 123.9(2) . . ?
C2B C3B C4B 107.1(2) . . ?
C2B C3B C12B 128.9(2) . . ?
N2B C6B C7B 110.7(2) . . ?
N2B C6B C5B 125.5(2) . . ?
C5B C6B C7B 123.8(2) . . ?
N2A C9A C8A 108.7(2) . . ?
O2A C9A N2A 124.1(2) . . ?
O2A C9A C8A 127.2(2) . . ?
O1B C1B N1B 123.9(2) . . ?
O1B C1B C2B 126.8(2) . . ?
N1B C1B C2B 109.3(2) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C2A C10A H10C 109.5 . . ?
C2A C10A H10D 109.5 . . ?
C2A C10A C11A 110.9(2) . . ?
H10C C10A H10D 108.0 . . ?
C11A C10A H10C 109.5 . . ?
C11A C10A H10D 109.5 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C3B C12B H12C 109.3 . . ?
C3B C12B H12D 109.3 . . ?
C3B C12B C13B 111.4(2) . . ?
H12C C12B H12D 108.0 . . ?
C13B C12B H12C 109.3 . . ?
C13B C12B H12D 109.3 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C8B C16B H16C 121.6 . . ?
C8B C16B H16D 117.8 . . ?
C17B C16B C8B 116.9(4) . . ?
C17B C16B H16C 121.6 . . ?
C17C C16B C8B 124.5(4) . . ?
C17C C16B H16D 117.8 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
C16B C17B H17G 109.5 . . ?
C16B C17B H17H 109.5 . . ?
C16B C17B H17I 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17D C17B H17G 141.1 . . ?
H17D C17B H17H 56.3 . . ?
H17D C17B H17I 56.3 . . ?
H17E C17B H17F 109.5 . . ?
H17E C17B H17G 56.3 . . ?
H17E C17B H17H 141.1 . . ?
H17E C17B H17I 56.3 . . ?
H17F C17B H17G 56.3 . . ?
H17F C17B H17H 56.3 . . ?
H17F C17B H17I 141.1 . . ?
H17G C17B H17H 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
C16B C17C H17J 109.5 . . ?
C16B C17C H17K 109.5 . . ?
C16B C17C H17L 109.5 . . ?
C16B C17C H17M 109.5 . . ?
C16B C17C H17N 109.5 . . ?
C16B C17C H17O 109.5 . . ?
H17J C17C H17K 109.5 . . ?
H17J C17C H17L 109.5 . . ?
H17J C17C H17M 141.1 . . ?
H17J C17C H17N 56.3 . . ?
H17J C17C H17O 56.3 . . ?
H17K C17C H17L 109.5 . . ?
H17K C17C H17M 56.3 . . ?
H17K C17C H17N 141.1 . . ?
H17K C17C H17O 56.3 . . ?
H17L C17C H17M 56.3 . . ?
H17L C17C H17N 56.3 . . ?
H17L C17C H17O 141.1 . . ?
H17M C17C H17N 109.5 . . ?
H17M C17C H17O 109.5 . . ?
H17N C17C H17O 109.5 . . ?
C2 C1 H1 120.2 . . ?
C2 C1 C3 119.6(3) . 2_677 ?
C3 C1 H1 120.2 2_677 . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C3 C2 120.8(3) 2_677 . ?
C1 C3 H3 119.6 2_677 . ?
C2 C3 H3 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2A C6A C5A -1.1(3) . . . . ?
Zn1 N2A C6A C7A 175.88(15) . . . . ?
Zn1 N2A C9A O2A 4.6(4) . . . . ?
Zn1 N2A C9A C8A -174.43(16) . . . . ?
Zn1 N2B C9B O2B 7.9(4) . . . . ?
Zn1 N2B C9B C8B -172.99(18) . . . . ?
Zn1 N2B C6B C7B 174.10(17) . . . . ?
Zn1 N2B C6B C5B -6.0(4) . . . . ?
Zn1 N1B C4B C5B -1.0(4) . . . . ?
Zn1 N1B C4B C3B 179.46(16) . . . . ?
Zn1 N1B C1B O1B -0.5(4) . . . . ?
Zn1 N1B C1B C2B 179.46(17) . . . . ?
Zn1 N1A C1A O1A -1.9(4) . . . . ?
Zn1 N1A C1A C2A 178.44(15) . . . . ?
Zn1 N1A C4A C3A -179.04(15) . . . . ?
Zn1 N1A C4A C5A 0.1(4) . . . . ?
N2A C6A C5A C4A 4.3(4) . . . . ?
N2A C6A C7A C8A -3.5(3) . . . . ?
N2A C6A C7A C14A -178.5(2) . . . . ?
N1B C4B C3B C2B 0.3(3) . . . . ?
N1B C4B C3B C12B -176.0(2) . . . . ?
C3A C2A C1A O1A -178.2(3) . . . . ?
C3A C2A C1A N1A 1.4(3) . . . . ?
C3A C2A C10A C11A -102.6(3) . . . . ?
C6A N2A C9A O2A 176.7(2) . . . . ?
C6A N2A C9A C8A -2.3(3) . . . . ?
C6A C5A C4A N1A -3.9(4) . . . . ?
C6A C5A C4A C3A 175.2(2) . . . . ?
C2A C3A C12A C13A 97.8(3) . . . . ?
C2A C3A C4A N1A 0.3(3) . . . . ?
C2A C3A C4A C5A -178.9(2) . . . . ?
C7B C8B C9B O2B 177.5(3) . . . . ?
C7B C8B C9B N2B -1.6(3) . . . . ?
C7B C8B C16B C17B -83.3(6) . . . . ?
C7B C8B C16B C17C -25.5(9) . . . . ?
C10B C2B C3B C4B 177.1(3) . . . . ?
C10B C2B C3B C12B -6.8(5) . . . . ?
C10B C2B C1B O1B 3.8(4) . . . . ?
C10B C2B C1B N1B -176.1(2) . . . . ?
C1A N1A C4A C3A 0.6(3) . . . . ?
C1A N1A C4A C5A 179.8(2) . . . . ?
C1A C2A C10A C11A 72.8(3) . . . . ?
C5B C4B C3B C2B -179.3(2) . . . . ?
C5B C4B C3B C12B 4.4(4) . . . . ?
C5A C6A C7A C8A 173.5(2) . . . . ?
C5A C6A C7A C14A -1.5(4) . . . . ?
C4B N1B C1B O1B 177.3(3) . . . . ?
C4B N1B C1B C2B -2.8(3) . . . . ?
C4B C5B C6B N2B 0.2(4) . . . . ?
C4B C5B C6B C7B -179.9(2) . . . . ?
C4B C3B C12B C13B 73.6(3) . . . . ?
C12A C3A C2A C1A -177.5(2) . . . . ?
C12A C3A C2A C10A -1.6(5) . . . . ?
C12A C3A C4A N1A 177.0(2) . . . . ?
C12A C3A C4A C5A -2.2(4) . . . . ?
C2B C3B C12B C13B -101.9(3) . . . . ?
C7A C6A C5A C4A -172.2(2) . . . . ?
C7A C8A C16A C17A -118.3(3) . . . . ?
C7A C8A C9A N2A 0.1(3) . . . . ?
C7A C8A C9A O2A -178.9(3) . . . . ?
C8B C7B C14B C15B 99.0(3) . . . . ?
C8B C7B C6B N2B -1.3(3) . . . . ?
C8B C7B C6B C5B 178.8(3) . . . . ?
C4A N1A C1A O1A 178.4(2) . . . . ?
C4A N1A C1A C2A -1.2(3) . . . . ?
C4A C3A C2A C1A -1.0(3) . . . . ?
C4A C3A C2A C10A 174.9(2) . . . . ?
C4A C3A C12A C13A -78.1(3) . . . . ?
C16A C8A C7A C6A -173.5(3) . . . . ?
C16A C8A C7A C14A 1.1(5) . . . . ?
C16A C8A C9A N2A 176.0(2) . . . . ?
C16A C8A C9A O2A -3.0(4) . . . . ?
C9B N2B C6B C7B 0.2(3) . . . . ?
C9B N2B C6B C5B -179.9(3) . . . . ?
C9B C8B C16B C17B 97.4(5) . . . . ?
C9B C8B C16B C17C 155.2(7) . . . . ?
C14B C7B C8B C9B -175.8(3) . . . . ?
C14B C7B C8B C16B 4.8(6) . . . . ?
C14B C7B C6B N2B 176.4(2) . . . . ?
C14B C7B C6B C5B -3.5(4) . . . . ?
C3B C2B C1B O1B -177.1(3) . . . . ?
C3B C2B C1B N1B 3.0(3) . . . . ?
C6B N2B C9B O2B -178.4(3) . . . . ?
C6B N2B C9B C8B 0.8(3) . . . . ?
C6B C7B C8B C9B 1.6(3) . . . . ?
C6B C7B C8B C16B -177.8(3) . . . . ?
C6B C7B C14B C15B -78.0(3) . . . . ?
C6B C5B C4B N1B 3.6(4) . . . . ?
C6B C5B C4B C3B -176.9(2) . . . . ?
C9A N2A C6A C5A -173.4(2) . . . . ?
C9A N2A C6A C7A 3.5(3) . . . . ?
C9A C8A C7A C6A 1.9(3) . . . . ?
C9A C8A C7A C14A 176.6(2) . . . . ?
C9A C8A C16A C17A 66.9(3) . . . . ?
C1B N1B C4B C5B -178.8(2) . . . . ?
C1B N1B C4B C3B 1.6(3) . . . . ?
C1B C2B C3B C4B -2.0(3) . . . . ?
C1B C2B C3B C12B 174.1(3) . . . . ?
C10A C2A C1A O1A 5.5(4) . . . . ?
C10A C2A C1A N1A -174.9(2) . . . . ?
C15A C14A C7A C6A 79.8(3) . . . . ?
C15A C14A C7A C8A -94.1(3) . . . . ?
C16B C8B C9B O2B -3.0(5) . . . . ?
C16B C8B C9B N2B 177.9(3) . . . . ?
C11B C10B C2B C3B 81.5(4) . . . . ?
C11B C10B C2B C1B -99.6(3) . . . . ?
C1 C2 C3 C1 -0.3(7) . . . 2_677 ?
C3 C1 C2 C3 0.3(7) 2_677 . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

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

data_co_pdp
_database_code_depnum_ccdc_archive 'CCDC 1434495'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_audit_creation_date             2015-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H42 Co N4 O4, C H2 Cl2'
_chemical_formula_sum            'C35 H44 Cl2 Co N4 O4'
_chemical_formula_weight         714.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.3525(11)
_cell_length_b                   13.8340(9)
_cell_length_c                   14.8976(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.894(3)
_cell_angle_gamma                90
_cell_volume                     3486.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3823
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15728
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2266
_reflns_number_total             3074
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+8.3358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed U12: Co1(0) C18(0)
 Fixed U23: Co1(0) C18(0)
 Fixed Uiso: H14A(0.031) H14B(0.031) H12A(0.032) H12B(0.032) H5(0.025)
 H13A(0.057) H13B(0.057) H13C(0.057) H10A(0.045) H10B(0.045) H15A(0.057)
 H15B(0.057) H15C(0.057) H16A(0.04) H16B(0.04) H17A(0.063) H17B(0.063)
 H17C(0.063) H11A(0.105) H11B(0.105) H11C(0.105)
 Fixed X: Co1(0.5) H14A(0.2957) H14B(0.2209) H12A(0.5468) H12B(0.4799)
 H5(0.3974) H13A(0.3931) H13B(0.46) H13C(0.4211) H10A(0.7051) H10B(0.6806)
 H15A(0.174) H15B(0.2488) H15C(0.1835) H16A(0.1802) H16B(0.1753) H17A(0.2585)
 H17B(0.1745) H17C(0.2515) H11A(0.6203) H11B(0.6895) H11C(0.6021) C18(0)
 Fixed Y: H14A(0.4588) H14B(0.4156) H12A(0.6893) H12B(0.6125) H5(0.5708)
 H13A(0.7405) H13B(0.8177) H13C(0.7525) H10A(0.7769) H10B(0.7324) H15A(0.575)
 H15B(0.6182) H15C(0.5571) H16A(0.4295) H16B(0.3804) H17A(0.2988) H17B(0.2618)
 H17C(0.2493) H11A(0.9088) H11B(0.9007) H11C(0.8651)
 Fixed Z: Co1(0.25) H14A(0.4794) H14B(0.4077) H12A(0.6683) H12B(0.6246)
 H5(0.4864) H13A(0.5628) H13B(0.6053) H13C(0.6721) H10A(0.5397) H10B(0.6282)
 H15A(0.3684) H15B(0.4401) H15C(0.4765) H16A(0.1602) H16B(0.2558) H17A(0.1292)
 H17B(0.1427) H17C(0.2241) H11A(0.5453) H11B(0.6362) H11C(0.6379) C18(0.25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.58707(4) 0.2500 0.02175(19) Uani 1 2 d S T P . .
O2 O 0.34812(13) 0.45997(17) 0.13159(14) 0.0304(6) Uani 1 1 d . . . . .
O1 O 0.63975(14) 0.73021(17) 0.36762(15) 0.0345(6) Uani 1 1 d . . . . .
N1A N 0.52455(15) 0.64818(18) 0.37238(17) 0.0222(6) Uani 1 1 d . . . . .
N2A N 0.40377(14) 0.52551(18) 0.27407(16) 0.0212(6) Uani 1 1 d . . . . .
C4 C 0.48709(18) 0.6304(2) 0.4409(2) 0.0207(7) Uani 1 1 d . . . . .
C7 C 0.30285(18) 0.4770(2) 0.3446(2) 0.0219(7) Uani 1 1 d . . . . .
C6 C 0.37915(18) 0.5295(2) 0.3537(2) 0.0214(7) Uani 1 1 d . . . . .
C3 C 0.53084(18) 0.6770(2) 0.5280(2) 0.0217(7) Uani 1 1 d . . . . .
C14 C 0.25805(19) 0.4708(2) 0.4200(2) 0.0260(8) Uani 1 1 d . . . . .
H14A H 0.2957 0.4588 0.4794 0.031 Uiso 1 1 calc R . . . .
H14B H 0.2209 0.4156 0.4077 0.031 Uiso 1 1 calc R . . . .
C9 C 0.34582(18) 0.4747(2) 0.2114(2) 0.0235(7) Uani 1 1 d . . . . .
C12 C 0.50188(19) 0.6769(2) 0.6156(2) 0.0265(8) Uani 1 1 d . . . . .
H12A H 0.5468 0.6893 0.6683 0.032 Uiso 1 1 calc R . . . .
H12B H 0.4799 0.6125 0.6246 0.032 Uiso 1 1 calc R . . . .
C8 C 0.28209(19) 0.4436(2) 0.2587(2) 0.0242(7) Uani 1 1 d . . . . .
C5 C 0.41882(17) 0.5763(2) 0.4333(2) 0.0208(7) Uani 1 1 d . . . . .
H5 H 0.3974 0.5708 0.4864 0.025 Uiso 1 1 calc R . . . .
C2 C 0.59526(19) 0.7181(2) 0.5113(2) 0.0253(8) Uani 1 1 d . . . . .
C1 C 0.5926(2) 0.7014(2) 0.4105(2) 0.0263(8) Uani 1 1 d . . . . .
C13 C 0.4383(2) 0.7538(3) 0.6138(2) 0.0380(9) Uani 1 1 d . . . . .
H13A H 0.3931 0.7405 0.5628 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.4600 0.8177 0.6053 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.4211 0.7525 0.6721 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.6612(2) 0.7714(3) 0.5719(3) 0.0375(9) Uani 1 1 d . . . . .
H10A H 0.7051 0.7769 0.5397 0.045 Uiso 1 1 calc R . . . .
H10B H 0.6806 0.7324 0.6282 0.045 Uiso 1 1 calc R . . . .
C15 C 0.2119(2) 0.5636(3) 0.4269(2) 0.0378(9) Uani 1 1 d . . . . .
H15A H 0.1740 0.5750 0.3684 0.057 Uiso 1 1 calc GR . . . .
H15B H 0.2488 0.6182 0.4401 0.057 Uiso 1 1 calc GR . . . .
H15C H 0.1835 0.5571 0.4765 0.057 Uiso 1 1 calc GR . . . .
C16 C 0.2096(2) 0.3894(3) 0.2115(2) 0.0336(9) Uani 1 1 d . . . . .
H16A H 0.1802 0.4295 0.1602 0.040 Uiso 1 1 calc R . . . .
H16B H 0.1753 0.3804 0.2558 0.040 Uiso 1 1 calc R . . . .
C17 C 0.2249(2) 0.2911(3) 0.1735(3) 0.0422(10) Uani 1 1 d . . . . .
H17A H 0.2585 0.2988 0.1292 0.063 Uiso 1 1 calc GR . . . .
H17B H 0.1745 0.2618 0.1427 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.2515 0.2493 0.2241 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.6416(3) 0.8699(3) 0.6002(4) 0.0701(15) Uani 1 1 d . . . . .
H11A H 0.6203 0.9088 0.5453 0.105 Uiso 1 1 calc GR . . . .
H11B H 0.6895 0.9007 0.6362 0.105 Uiso 1 1 calc GR . . . .
H11C H 0.6021 0.8651 0.6379 0.105 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.01130(17) 0.4279(3) 0.3631(3) 0.1360(19) Uani 0.709(6) 1 d . . . A 1
C18 C 0.0000 0.3686(5) 0.2500 0.084(3) Uani 1 2 d S T P . .
H18 H 0.048(3) 0.329(3) 0.253(3) 0.078(15) Uiso 1 1 d . . . . .
Cl1A Cl 0.0096(5) 0.4711(6) 0.3057(8) 0.1360(19) Uani 0.291(6) 1 d . . . 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
Co1 N1A 1.968(2) . ?
Co1 N1A 1.968(2) 2_655 ?
Co1 N2A 1.977(2) 2_655 ?
Co1 N2A 1.977(2) . ?
O2 C9 1.216(4) . ?
O1 C1 1.212(4) . ?
N1A C4 1.350(4) . ?
N1A C1 1.400(4) . ?
N2A C6 1.349(4) . ?
N2A C9 1.399(4) . ?
C4 C3 1.494(4) . ?
C4 C5 1.384(4) . ?
C7 C6 1.489(4) . ?
C7 C14 1.504(4) . ?
C7 C8 1.331(4) . ?
C6 C5 1.391(4) . ?
C3 C12 1.500(4) . ?
C3 C2 1.326(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(5) . ?
C9 C8 1.501(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(5) . ?
C8 C16 1.497(5) . ?
C5 H5 0.9500 . ?
C2 C1 1.510(4) . ?
C2 C10 1.485(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.489(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.519(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Cl1 C18 1.844(5) . ?
C18 Cl1 1.844(5) 2 ?
C18 H18 0.99(4) . ?
C18 Cl1A 1.631(9) . ?
C18 Cl1A 1.631(9) 2 ?
Cl1A Cl1A 1.62(2) 2 ?

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
N1A Co1 N1A 129.13(15) . 2_655 ?
N1A Co1 N2A 91.95(10) . . ?
N1A Co1 N2A 109.64(10) . 2_655 ?
N1A Co1 N2A 109.64(10) 2_655 . ?
N1A Co1 N2A 91.94(10) 2_655 2_655 ?
N2A Co1 N2A 128.97(15) 2_655 . ?
C4 N1A Co1 125.6(2) . . ?
C4 N1A C1 107.1(3) . . ?
C1 N1A Co1 126.20(19) . . ?
C6 N2A Co1 126.0(2) . . ?
C6 N2A C9 106.6(2) . . ?
C9 N2A Co1 127.29(19) . . ?
N1A C4 C3 109.9(3) . . ?
N1A C4 C5 125.7(3) . . ?
C5 C4 C3 124.4(3) . . ?
C6 C7 C14 123.8(3) . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 C14 128.6(3) . . ?
N2A C6 C7 110.4(3) . . ?
N2A C6 C5 125.1(3) . . ?
C5 C6 C7 124.5(3) . . ?
C4 C3 C12 123.4(3) . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 C12 128.6(3) . . ?
C7 C14 H14A 109.3 . . ?
C7 C14 H14B 109.3 . . ?
C7 C14 C15 111.6(3) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
O2 C9 N2A 124.1(3) . . ?
O2 C9 C8 126.8(3) . . ?
N2A C9 C8 109.0(2) . . ?
C3 C12 H12A 109.4 . . ?
C3 C12 H12B 109.4 . . ?
C3 C12 C13 111.4(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C7 C8 C9 106.4(3) . . ?
C7 C8 C16 130.1(3) . . ?
C16 C8 C9 123.5(3) . . ?
C4 C5 C6 125.0(3) . . ?
C4 C5 H5 117.5 . . ?
C6 C5 H5 117.5 . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 C10 131.8(3) . . ?
C10 C2 C1 121.9(3) . . ?
O1 C1 N1A 124.5(3) . . ?
O1 C1 C2 126.9(3) . . ?
N1A C1 C2 108.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C10 H10A 108.4 . . ?
C2 C10 H10B 108.4 . . ?
C2 C10 C11 115.7(3) . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16A 108.5 . . ?
C8 C16 H16B 108.5 . . ?
C8 C16 C17 115.2(3) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Cl1 C18 Cl1 127.2(5) . 2 ?
Cl1 C18 H18 106(3) . . ?
Cl1 C18 H18 102(3) 2 . ?
Cl1A C18 H18 117(3) . . ?
Cl1A C18 H18 119(3) 2 . ?
Cl1A C18 Cl1A 59.4(9) . 2 ?
Cl1A Cl1A C18 60.3(5) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1A C4 C3 170.23(19) . . . . ?
Co1 N1A C4 C5 -9.0(4) . . . . ?
Co1 N1A C1 O1 12.5(5) . . . . ?
Co1 N1A C1 C2 -168.9(2) . . . . ?
Co1 N2A C6 C7 178.17(19) . . . . ?
Co1 N2A C6 C5 -1.5(4) . . . . ?
Co1 N2A C9 O2 1.4(5) . . . . ?
Co1 N2A C9 C8 -178.1(2) . . . . ?
O2 C9 C8 C7 -178.5(3) . . . . ?
O2 C9 C8 C16 -0.9(5) . . . . ?
N1A C4 C3 C12 175.7(3) . . . . ?
N1A C4 C3 C2 -2.6(3) . . . . ?
N1A C4 C5 C6 1.8(5) . . . . ?
N2A C6 C5 C4 3.9(5) . . . . ?
N2A C9 C8 C7 0.9(4) . . . . ?
N2A C9 C8 C16 178.5(3) . . . . ?
C4 N1A C1 O1 -179.4(3) . . . . ?
C4 N1A C1 C2 -0.8(3) . . . . ?
C4 C3 C12 C13 -79.5(4) . . . . ?
C4 C3 C2 C1 2.0(3) . . . . ?
C4 C3 C2 C10 -177.9(3) . . . . ?
C7 C6 C5 C4 -175.7(3) . . . . ?
C7 C8 C16 C17 -121.6(4) . . . . ?
C6 N2A C9 O2 177.9(3) . . . . ?
C6 N2A C9 C8 -1.5(3) . . . . ?
C6 C7 C14 C15 78.6(4) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C6 C7 C8 C16 -177.4(3) . . . . ?
C3 C4 C5 C6 -177.4(3) . . . . ?
C3 C2 C1 O1 177.7(3) . . . . ?
C3 C2 C1 N1A -0.8(4) . . . . ?
C3 C2 C10 C11 -72.3(5) . . . . ?
C14 C7 C6 N2A -177.8(3) . . . . ?
C14 C7 C6 C5 1.9(5) . . . . ?
C14 C7 C8 C9 176.6(3) . . . . ?
C14 C7 C8 C16 -0.9(6) . . . . ?
C9 N2A C6 C7 1.6(3) . . . . ?
C9 N2A C6 C5 -178.1(3) . . . . ?
C9 C8 C16 C17 61.4(4) . . . . ?
C12 C3 C2 C1 -176.2(3) . . . . ?
C12 C3 C2 C10 4.0(6) . . . . ?
C8 C7 C6 N2A -1.1(4) . . . . ?
C8 C7 C6 C5 178.6(3) . . . . ?
C8 C7 C14 C15 -97.4(4) . . . . ?
C5 C4 C3 C12 -5.1(5) . . . . ?
C5 C4 C3 C2 176.6(3) . . . . ?
C2 C3 C12 C13 98.4(4) . . . . ?
C1 N1A C4 C3 2.0(3) . . . . ?
C1 N1A C4 C5 -177.2(3) . . . . ?
C1 C2 C10 C11 107.8(4) . . . . ?
C10 C2 C1 O1 -2.4(5) . . . . ?
C10 C2 C1 N1A 179.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ni_PDP
_database_code_depnum_ccdc_archive 'CCDC 1434496'
_audit_update_record             
;
2015-10-31 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_audit_creation_date             2015-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H42 N4 Ni O4, 2(C D Cl3)'
_chemical_formula_sum            'C36 H42 Cl6 D2 N4 Ni O4'
_chemical_formula_weight         870.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2982(7)
_cell_length_b                   14.0284(7)
_cell_length_c                   14.0382(8)
_cell_angle_alpha                76.426(2)
_cell_angle_beta                 67.944(2)
_cell_angle_gamma                64.685(2)
_cell_volume                     2021.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5292
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  .7455
_exptl_absorpt_correction_T_min  .679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2008/4 (Bruker,2010) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0881 before and 0.0583 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0910 before and 0.0692 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            7669
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.712
_diffrn_reflns_theta_max         25.712
_diffrn_reflns_theta_min         1.571
_diffrn_ambient_temperature      99.69
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5438
_reflns_number_total             7669
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+1.9076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5A(0.015) H12A(0.025) H12B(0.025) H12C(0.021) H12D(0.021)
 H5B(0.016) H14A(0.021) H14B(0.021) H16A(0.023) H16B(0.023) H14C(0.021)
 H14D(0.021) H11A(0.044) H11B(0.044) H11C(0.044) H10A(0.026) H10B(0.026)
 H10C(0.026) H10D(0.026) H13A(0.043) H13B(0.043) H13C(0.043) H13D(0.049)
 H13E(0.049) H13F(0.049) H15A(0.042) H15B(0.042) H15C(0.042) H17A(0.054)
 H17B(0.054) H17C(0.054) H11D(0.049) H11E(0.049) H11F(0.049) H15D(0.04)
 H15E(0.04) H15F(0.04) H16C(0.028) H16D(0.028) H17D(0.074) H17E(0.074)
 H17F(0.074)
 Fixed X: H5A(0.5638) H12A(-0.2423) H12B(-0.239) H12C(0.4894) H12D(0.5748)
 H5B(-0.166) H14A(-0.2278) H14B(-0.2376) H16A(0.0817) H16B(-0.0606)
 H14C(0.7471) H14D(0.7845) H11A(0.0041) H11B(-0.1414) H11C(-0.0634)
 H10A(0.1585) H10B(0.2842) H10C(-0.0822) H10D(0.0636) H13A(0.5045) H13B(0.4231)
 H13C(0.5744) H13D(-0.3008) H13E(-0.4018) H13F(-0.2973) H15A(-0.2897) H15B(-
 0.3972) H15C(-0.307) H17A(0.6565) H17B(0.6556) H17C(0.5258) H11D(0.1973)
 H11E(0.0729) H11F(0.1029) H15D(0.6782) H15E(0.6351) H15F(0.7816) H16C(0.7248)
 H16D(0.6022) H17D(-0.054) H17E(-0.1368) H17F(0.0053)
 Fixed Y: H5A(0.4748) H12A(0.9924) H12B(0.9271) H12C(0.2389) H12D(0.3084)
 H5B(0.9579) H14A(1.0887) H14B(1.0804) H16A(0.9662) H16B(1.0471) H14C(0.5172)
 H14D(0.6109) H11A(0.5942) H11B(0.6724) H11C(0.6249) H10A(0.3412) H10B(0.2548)
 H10C(0.8038) H10D(0.7251) H13A(0.3477) H13B(0.275) H13C(0.2228) H13D(0.8694)
 H13E(0.9208) H13F(0.8039) H15A(0.9401) H15B(1.0374) H15C(0.9391) H17A(0.8125)
 H17B(0.9252) H17C(0.9058) H11D(0.297) H11E(0.3864) H11F(0.2642) H15D(0.6089)
 H15E(0.5183) H15F(0.4931) H16C(0.7981) H16D(0.8987) H17D(0.9327) H17E(0.9145)
 H17F(0.8326)
 Fixed Z: H5A(0.3383) H12A(0.7518) H12B(0.8614) H12C(0.4686) H12D(0.4136)
 H5B(0.5757) H14A(0.3283) H14B(0.4466) H16A(0.1202) H16B(0.1658) H14C(0.2564)
 H14D(0.1809) H11A(0.8837) H11B(0.9197) H11C(1.0004) H10A(0.6489) H10B(0.583)
 H10C(0.9418) H10D(0.9111) H13A(0.2668) H13B(0.3216) H13C(0.2882) H13D(0.711)
 H13E(0.815) H13F(0.8205) H15A(0.3668) H15B(0.4308) H15C(0.4857) H17A(0.0595)
 H17B(0.0661) H17C(0.1081) H11D(0.4467) H11E(0.5098) H11F(0.5508) H15D(0.0722)
 H15E(0.1489) H15F(0.0857) H16C(0.1983) H16D(0.2446) H17D(0.0632) H17E(0.18)
 H17F(0.1361)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.22116(4) 0.73378(3) 0.47438(3) 0.01283(11) Uani 1 1 d . . . . .
O2B O 0.2234(2) 0.81095(18) 0.23355(16) 0.0196(5) Uani 1 1 d . . . . .
O1A O 0.0880(2) 0.56121(17) 0.60217(17) 0.0188(5) Uani 1 1 d . . . . .
O2A O 0.3702(2) 0.89641(17) 0.36423(17) 0.0195(5) Uani 1 1 d . . . . .
O1B O 0.2184(2) 0.67447(17) 0.71387(17) 0.0195(5) Uani 1 1 d . . . . .
N2B N 0.0990(2) 0.8349(2) 0.40474(19) 0.0128(6) Uani 1 1 d . . . . .
N1A N 0.2730(2) 0.5796(2) 0.48454(19) 0.0127(6) Uani 1 1 d . . . . .
N1B N 0.0986(2) 0.78213(19) 0.60734(19) 0.0117(6) Uani 1 1 d . . . . .
N2A N 0.3924(2) 0.72044(19) 0.38479(18) 0.0122(6) Uani 1 1 d . . . . .
C6A C 0.4889(3) 0.6332(2) 0.3446(2) 0.0125(7) Uani 1 1 d . . . . .
C1A C 0.1959(3) 0.5220(2) 0.5456(2) 0.0145(7) Uani 1 1 d . . . . .
C3B C -0.0877(3) 0.8533(2) 0.7412(2) 0.0159(7) Uani 1 1 d . . . . .
C1B C 0.1177(3) 0.7376(2) 0.7032(2) 0.0136(7) Uani 1 1 d . . . . .
C2A C 0.2703(3) 0.4068(2) 0.5295(2) 0.0154(7) Uani 1 1 d . . . . .
C5A C 0.4889(3) 0.5315(2) 0.3690(2) 0.0127(7) Uani 1 1 d . . . . .
H5A H 0.5638 0.4748 0.3383 0.015 Uiso 1 1 calc R . . . .
C9B C 0.1225(3) 0.8538(2) 0.2970(2) 0.0143(7) Uani 1 1 d . . . . .
C4A C 0.3855(3) 0.5079(2) 0.4360(2) 0.0115(7) Uani 1 1 d . . . . .
C7B C -0.0824(3) 0.9631(2) 0.3668(2) 0.0141(7) Uani 1 1 d . . . . .
C6B C -0.0213(3) 0.9002(2) 0.4477(2) 0.0125(7) Uani 1 1 d . . . . .
C8A C 0.5643(3) 0.7647(3) 0.2681(2) 0.0149(7) Uani 1 1 d . . . . .
C8B C 0.0050(3) 0.9356(2) 0.2761(2) 0.0160(7) Uani 1 1 d . . . . .
C2B C -0.0035(3) 0.7836(2) 0.7872(2) 0.0144(7) Uani 1 1 d . . . . .
C12B C -0.2239(3) 0.9206(3) 0.7884(3) 0.0206(8) Uani 1 1 d . . . . .
H12A H -0.2423 0.9924 0.7518 0.025 Uiso 1 1 calc R . . . .
H12B H -0.2390 0.9271 0.8614 0.025 Uiso 1 1 calc R . . . .
C12A C 0.4952(3) 0.3017(2) 0.4202(2) 0.0173(7) Uani 1 1 d . . . . .
H12C H 0.4894 0.2389 0.4686 0.021 Uiso 1 1 calc R . . . .
H12D H 0.5748 0.3084 0.4136 0.021 Uiso 1 1 calc R . . . .
C4B C -0.0223(3) 0.8502(2) 0.6271(2) 0.0134(7) Uani 1 1 d . . . . .
C7A C 0.5982(3) 0.6604(2) 0.2702(2) 0.0141(7) Uani 1 1 d . . . . .
C5B C -0.0810(3) 0.9091(2) 0.5532(2) 0.0131(7) Uani 1 1 d . . . . .
H5B H -0.1660 0.9579 0.5757 0.016 Uiso 1 1 calc R . . . .
C9A C 0.4327(3) 0.8061(3) 0.3412(2) 0.0142(7) Uani 1 1 d . . . . .
C3A C 0.3851(3) 0.3984(2) 0.4637(2) 0.0131(7) Uani 1 1 d . . . . .
C14B C -0.2174(3) 1.0387(2) 0.3900(3) 0.0177(7) Uani 1 1 d . . . . .
H14A H -0.2278 1.0887 0.3283 0.021 Uiso 1 1 calc R . . . .
H14B H -0.2376 1.0804 0.4466 0.021 Uiso 1 1 calc R . . . .
C16B C -0.0032(3) 0.9718(3) 0.1685(2) 0.0196(8) Uani 1 1 d . . . . .
H16A H 0.0817 0.9662 0.1202 0.023 Uiso 1 1 calc R . . . .
H16B H -0.0606 1.0471 0.1658 0.023 Uiso 1 1 calc R . . . .
C14A C 0.7181(3) 0.5806(3) 0.2095(2) 0.0179(7) Uani 1 1 d . . . . .
H14C H 0.7471 0.5172 0.2564 0.021 Uiso 1 1 calc R . . . .
H14D H 0.7845 0.6109 0.1809 0.021 Uiso 1 1 calc R . . . .
C11B C -0.0583(4) 0.6508(3) 0.9282(3) 0.0291(9) Uani 1 1 d . . . . .
H11A H 0.0041 0.5942 0.8837 0.044 Uiso 1 1 calc GR . . . .
H11B H -0.1414 0.6724 0.9197 0.044 Uiso 1 1 calc GR . . . .
H11C H -0.0634 0.6249 1.0004 0.044 Uiso 1 1 calc GR . . . .
C10A C 0.2152(3) 0.3243(3) 0.5781(3) 0.0218(8) Uani 1 1 d . . . . .
H10A H 0.1585 0.3412 0.6489 0.026 Uiso 1 1 calc R . . . .
H10B H 0.2842 0.2548 0.5830 0.026 Uiso 1 1 calc R . . . .
C10B C -0.0179(3) 0.7457(3) 0.8984(2) 0.0213(8) Uani 1 1 d . . . . .
H10C H -0.0822 0.8038 0.9418 0.026 Uiso 1 1 calc R . . . .
H10D H 0.0636 0.7251 0.9111 0.026 Uiso 1 1 calc R . . . .
C13A C 0.4997(3) 0.2854(3) 0.3147(3) 0.0287(9) Uani 1 1 d . . . . .
H13A H 0.5045 0.3477 0.2668 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.4231 0.2750 0.3216 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.5744 0.2228 0.2882 0.043 Uiso 1 1 calc GR . . . .
C13B C -0.3141(3) 0.8746(3) 0.7833(3) 0.0328(10) Uani 1 1 d . . . . .
H13D H -0.3008 0.8694 0.7110 0.049 Uiso 1 1 calc GR . . . .
H13E H -0.4018 0.9208 0.8150 0.049 Uiso 1 1 calc GR . . . .
H13F H -0.2973 0.8039 0.8205 0.049 Uiso 1 1 calc GR . . . .
C15B C -0.3113(3) 0.9839(3) 0.4211(3) 0.0281(9) Uani 1 1 d . . . . .
H15A H -0.2897 0.9401 0.3668 0.042 Uiso 1 1 calc GR . . . .
H15B H -0.3972 1.0374 0.4308 0.042 Uiso 1 1 calc GR . . . .
H15C H -0.3070 0.9391 0.4857 0.042 Uiso 1 1 calc GR . . . .
C17A C 0.6163(4) 0.8732(3) 0.1007(3) 0.0361(10) Uani 1 1 d . . . . .
H17A H 0.6565 0.8125 0.0595 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.6556 0.9252 0.0661 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.5258 0.9058 0.1081 0.054 Uiso 1 1 calc GR . . . .
C11A C 0.1403(4) 0.3173(3) 0.5157(3) 0.0329(9) Uani 1 1 d . . . . .
H11D H 0.1973 0.2970 0.4467 0.049 Uiso 1 1 calc GR . . . .
H11E H 0.0729 0.3864 0.5098 0.049 Uiso 1 1 calc GR . . . .
H11F H 0.1029 0.2642 0.5508 0.049 Uiso 1 1 calc GR . . . .
C15A C 0.7018(3) 0.5472(3) 0.1211(3) 0.0268(8) Uani 1 1 d . . . . .
H15D H 0.6782 0.6089 0.0722 0.040 Uiso 1 1 calc GR . . . .
H15E H 0.6351 0.5183 0.1489 0.040 Uiso 1 1 calc GR . . . .
H15F H 0.7816 0.4931 0.0857 0.040 Uiso 1 1 calc GR . . . .
C16A C 0.6334(3) 0.8362(3) 0.2064(3) 0.0235(8) Uani 1 1 d . . . . .
H16C H 0.7248 0.7981 0.1983 0.028 Uiso 1 1 calc R . . . .
H16D H 0.6022 0.8987 0.2446 0.028 Uiso 1 1 calc R . . . .
C17B C -0.0514(5) 0.9072(4) 0.1339(3) 0.0492(13) Uani 1 1 d . . . . .
H17D H -0.0540 0.9327 0.0632 0.074 Uiso 1 1 calc GR . . . .
H17E H -0.1368 0.9145 0.1800 0.074 Uiso 1 1 calc GR . . . .
H17F H 0.0053 0.8326 0.1361 0.074 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.05327(9) 0.60226(8) 0.14771(7) 0.0341(2) Uani 1 1 d . . . . .
Cl3 Cl 0.17353(10) 0.58821(8) 0.29476(8) 0.0429(3) Uani 1 1 d . . . . .
Cl4 Cl 0.26330(11) 0.41418(8) 0.17599(9) 0.0501(3) Uani 1 1 d . . . . .
C52 C 0.1297(3) 0.5179(3) 0.2377(3) 0.0252(8) Uani 1 1 d . . . . .
Cl1 Cl 0.4146(2) 0.5984(2) 0.00569(18) 0.0594(8) Uani 0.564(3) 1 d . . P . .
Cl5 Cl 0.2328(2) 0.7898(2) -0.05571(16) 0.0644(10) Uani 0.564(3) 1 d . . P . .
C6 C 0.3346(4) 0.7514(5) 0.0101(3) 0.0539(15) Uani 1 1 d . . . . .
Cl6 Cl 0.4502(3) 0.7935(2) -0.0257(2) 0.0565(8) Uani 0.564(3) 1 d . . P . .
Cl7 Cl 0.2948(4) 0.8870(2) -0.0758(2) 0.0876(16) Uani 0.436(3) 1 d . . P . .
Cl8 Cl 0.3095(4) 0.6751(4) -0.0389(3) 0.098(2) Uani 0.436(3) 1 d . . P . .
Cl9 Cl 0.4830(4) 0.7245(6) 0.0031(4) 0.134(3) Uani 0.436(3) 1 d . . P . .
D6 D 0.288(4) 0.765(3) 0.070(3) 0.056(14) Uiso 1 1 d . . . . .
D52 D 0.069(3) 0.491(3) 0.288(3) 0.031(10) 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 N2B 1.964(3) . ?
Ni1 N1A 1.962(3) . ?
Ni1 N1B 1.955(2) . ?
Ni1 N2A 1.958(2) . ?
O2B C9B 1.216(4) . ?
O1A C1A 1.218(4) . ?
O2A C9A 1.214(4) . ?
O1B C1B 1.216(4) . ?
N2B C9B 1.411(4) . ?
N2B C6B 1.349(4) . ?
N1A C1A 1.416(4) . ?
N1A C4A 1.347(4) . ?
N1B C1B 1.404(4) . ?
N1B C4B 1.342(4) . ?
N2A C6A 1.343(4) . ?
N2A C9A 1.415(4) . ?
C6A C5A 1.387(4) . ?
C6A C7A 1.497(4) . ?
C1A C2A 1.500(4) . ?
C3B C2B 1.336(4) . ?
C3B C12B 1.498(4) . ?
C3B C4B 1.500(4) . ?
C1B C2B 1.497(4) . ?
C2A C3A 1.338(4) . ?
C2A C10A 1.489(4) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.389(4) . ?
C9B C8B 1.495(4) . ?
C4A C3A 1.494(4) . ?
C7B C6B 1.496(4) . ?
C7B C8B 1.332(4) . ?
C7B C14B 1.496(4) . ?
C6B C5B 1.393(4) . ?
C8A C7A 1.335(4) . ?
C8A C9A 1.495(4) . ?
C8A C16A 1.499(4) . ?
C8B C16B 1.503(4) . ?
C2B C10B 1.496(4) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B C13B 1.531(5) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C3A 1.498(4) . ?
C12A C13A 1.528(4) . ?
C4B C5B 1.389(4) . ?
C7A C14A 1.499(4) . ?
C5B H5B 0.9500 . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C15B 1.529(4) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.512(5) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.530(5) . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C11B C10B 1.532(5) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.531(5) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17A C16A 1.516(5) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
Cl2 C52 1.766(4) . ?
Cl3 C52 1.747(4) . ?
Cl4 C52 1.745(4) . ?
C52 D52 0.97(4) . ?
Cl1 C6 1.947(6) . ?
Cl1 Cl8 1.524(6) . ?
Cl1 Cl9 2.249(8) . ?
Cl5 C6 1.664(5) . ?
Cl5 Cl7 1.751(5) . ?
Cl5 Cl8 1.491(5) . ?
C6 Cl6 1.633(5) . ?
C6 Cl7 1.970(6) . ?
C6 Cl8 1.582(6) . ?
C6 Cl9 1.667(6) . ?
C6 D6 0.84(4) . ?
Cl6 Cl7 2.073(5) . ?
Cl6 Cl9 0.932(7) . ?

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
N1A Ni1 N2B 124.11(10) . . ?
N1B Ni1 N2B 89.73(10) . . ?
N1B Ni1 N1A 107.31(10) . . ?
N1B Ni1 N2A 141.84(11) . . ?
N2A Ni1 N2B 108.84(10) . . ?
N2A Ni1 N1A 89.81(10) . . ?
C9B N2B Ni1 125.5(2) . . ?
C6B N2B Ni1 128.2(2) . . ?
C6B N2B C9B 106.3(3) . . ?
C1A N1A Ni1 125.5(2) . . ?
C4A N1A Ni1 128.1(2) . . ?
C4A N1A C1A 106.4(2) . . ?
C1B N1B Ni1 124.3(2) . . ?
C4B N1B Ni1 128.2(2) . . ?
C4B N1B C1B 106.8(2) . . ?
C6A N2A Ni1 128.0(2) . . ?
C6A N2A C9A 106.7(2) . . ?
C9A N2A Ni1 124.9(2) . . ?
N2A C6A C5A 125.1(3) . . ?
N2A C6A C7A 110.6(3) . . ?
C5A C6A C7A 124.3(3) . . ?
O1A C1A N1A 124.6(3) . . ?
O1A C1A C2A 126.8(3) . . ?
N1A C1A C2A 108.5(3) . . ?
C2B C3B C12B 129.4(3) . . ?
C2B C3B C4B 106.9(3) . . ?
C12B C3B C4B 123.7(3) . . ?
O1B C1B N1B 124.3(3) . . ?
O1B C1B C2B 126.8(3) . . ?
N1B C1B C2B 108.8(3) . . ?
C3A C2A C1A 107.1(3) . . ?
C3A C2A C10A 130.2(3) . . ?
C10A C2A C1A 122.7(3) . . ?
C6A C5A H5A 118.2 . . ?
C6A C5A C4A 123.6(3) . . ?
C4A C5A H5A 118.2 . . ?
O2B C9B N2B 124.4(3) . . ?
O2B C9B C8B 127.0(3) . . ?
N2B C9B C8B 108.6(3) . . ?
N1A C4A C5A 125.0(3) . . ?
N1A C4A C3A 111.1(3) . . ?
C5A C4A C3A 123.9(3) . . ?
C6B C7B C14B 123.9(3) . . ?
C8B C7B C6B 106.6(3) . . ?
C8B C7B C14B 129.5(3) . . ?
N2B C6B C7B 111.0(3) . . ?
N2B C6B C5B 124.9(3) . . ?
C5B C6B C7B 124.1(3) . . ?
C7A C8A C9A 107.0(3) . . ?
C7A C8A C16A 131.0(3) . . ?
C9A C8A C16A 122.0(3) . . ?
C9B C8B C16B 122.2(3) . . ?
C7B C8B C9B 107.5(3) . . ?
C7B C8B C16B 130.2(3) . . ?
C3B C2B C1B 106.9(3) . . ?
C3B C2B C10B 130.9(3) . . ?
C10B C2B C1B 122.1(3) . . ?
C3B C12B H12A 109.2 . . ?
C3B C12B H12B 109.2 . . ?
C3B C12B C13B 112.2(3) . . ?
H12A C12B H12B 107.9 . . ?
C13B C12B H12A 109.2 . . ?
C13B C12B H12B 109.2 . . ?
H12C C12A H12D 107.9 . . ?
C3A C12A H12C 109.2 . . ?
C3A C12A H12D 109.2 . . ?
C3A C12A C13A 112.2(3) . . ?
C13A C12A H12C 109.2 . . ?
C13A C12A H12D 109.2 . . ?
N1B C4B C3B 110.6(3) . . ?
N1B C4B C5B 125.4(3) . . ?
C5B C4B C3B 124.0(3) . . ?
C6A C7A C14A 123.3(3) . . ?
C8A C7A C6A 107.2(3) . . ?
C8A C7A C14A 129.5(3) . . ?
C6B C5B H5B 118.4 . . ?
C4B C5B C6B 123.2(3) . . ?
C4B C5B H5B 118.4 . . ?
O2A C9A N2A 124.1(3) . . ?
O2A C9A C8A 127.3(3) . . ?
N2A C9A C8A 108.5(3) . . ?
C2A C3A C4A 106.9(3) . . ?
C2A C3A C12A 129.2(3) . . ?
C4A C3A C12A 123.9(3) . . ?
C7B C14B H14A 108.9 . . ?
C7B C14B H14B 108.9 . . ?
C7B C14B C15B 113.2(3) . . ?
H14A C14B H14B 107.8 . . ?
C15B C14B H14A 108.9 . . ?
C15B C14B H14B 108.9 . . ?
C8B C16B H16A 109.2 . . ?
C8B C16B H16B 109.2 . . ?
C8B C16B C17B 112.2(3) . . ?
H16A C16B H16B 107.9 . . ?
C17B C16B H16A 109.2 . . ?
C17B C16B H16B 109.2 . . ?
C7A C14A H14C 109.1 . . ?
C7A C14A H14D 109.1 . . ?
C7A C14A C15A 112.6(3) . . ?
H14C C14A H14D 107.8 . . ?
C15A C14A H14C 109.1 . . ?
C15A C14A H14D 109.1 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
C2A C10A H10A 109.3 . . ?
C2A C10A H10B 109.3 . . ?
C2A C10A C11A 111.5(3) . . ?
H10A C10A H10B 108.0 . . ?
C11A C10A H10A 109.3 . . ?
C11A C10A H10B 109.3 . . ?
C2B C10B C11B 110.5(3) . . ?
C2B C10B H10C 109.6 . . ?
C2B C10B H10D 109.6 . . ?
C11B C10B H10C 109.6 . . ?
C11B C10B H10D 109.6 . . ?
H10C C10B H10D 108.1 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C8A C16A C17A 112.4(3) . . ?
C8A C16A H16C 109.1 . . ?
C8A C16A H16D 109.1 . . ?
C17A C16A H16C 109.1 . . ?
C17A C16A H16D 109.1 . . ?
H16C C16A H16D 107.9 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
Cl2 C52 D52 105(2) . . ?
Cl3 C52 Cl2 110.6(2) . . ?
Cl3 C52 D52 111(2) . . ?
Cl4 C52 Cl2 109.7(2) . . ?
Cl4 C52 Cl3 110.0(2) . . ?
Cl4 C52 D52 110(2) . . ?
C6 Cl1 Cl9 46.12(18) . . ?
Cl8 Cl1 C6 52.54(19) . . ?
Cl8 Cl1 Cl9 93.4(2) . . ?
C6 Cl5 Cl7 70.4(2) . . ?
Cl8 Cl5 C6 59.9(3) . . ?
Cl8 Cl5 Cl7 121.6(2) . . ?
Cl1 C6 Cl7 143.8(3) . . ?
Cl1 C6 D6 109(3) . . ?
Cl5 C6 Cl1 104.5(3) . . ?
Cl5 C6 Cl7 56.9(2) . . ?
Cl5 C6 Cl9 145.7(4) . . ?
Cl5 C6 D6 103(3) . . ?
Cl6 C6 Cl1 105.8(3) . . ?
Cl6 C6 Cl5 121.9(4) . . ?
Cl6 C6 Cl7 69.5(3) . . ?
Cl6 C6 Cl9 32.8(3) . . ?
Cl6 C6 D6 112(3) . . ?
Cl7 C6 D6 106(3) . . ?
Cl8 C6 Cl1 49.9(3) . . ?
Cl8 C6 Cl5 54.6(3) . . ?
Cl8 C6 Cl6 132.1(3) . . ?
Cl8 C6 Cl7 105.3(3) . . ?
Cl8 C6 Cl9 118.3(4) . . ?
Cl8 C6 D6 115(3) . . ?
Cl9 C6 Cl1 76.6(4) . . ?
Cl9 C6 Cl7 101.8(4) . . ?
Cl9 C6 D6 109(3) . . ?
C6 Cl6 Cl7 62.9(2) . . ?
Cl9 Cl6 C6 75.6(4) . . ?
Cl9 Cl6 Cl7 137.3(5) . . ?
Cl5 Cl7 C6 52.71(17) . . ?
Cl5 Cl7 Cl6 97.42(16) . . ?
C6 Cl7 Cl6 47.57(16) . . ?
Cl1 Cl8 C6 77.6(3) . . ?
Cl5 Cl8 Cl1 142.9(3) . . ?
Cl5 Cl8 C6 65.5(2) . . ?
C6 Cl9 Cl1 57.3(3) . . ?
Cl6 Cl9 Cl1 122.7(4) . . ?
Cl6 Cl9 C6 71.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N2B C9B O2B -1.9(4) . . . . ?
Ni1 N2B C9B C8B 179.50(19) . . . . ?
Ni1 N2B C6B C7B -178.95(19) . . . . ?
Ni1 N2B C6B C5B 1.5(4) . . . . ?
Ni1 N1A C1A O1A -2.3(4) . . . . ?
Ni1 N1A C1A C2A 178.69(19) . . . . ?
Ni1 N1A C4A C5A 1.1(4) . . . . ?
Ni1 N1A C4A C3A -178.94(19) . . . . ?
Ni1 N1B C1B O1B 10.7(4) . . . . ?
Ni1 N1B C1B C2B -171.25(19) . . . . ?
Ni1 N1B C4B C3B 171.86(19) . . . . ?
Ni1 N1B C4B C5B -7.2(4) . . . . ?
Ni1 N2A C6A C5A -7.6(4) . . . . ?
Ni1 N2A C6A C7A 173.12(19) . . . . ?
Ni1 N2A C9A O2A 9.3(4) . . . . ?
Ni1 N2A C9A C8A -173.37(19) . . . . ?
O2B C9B C8B C7B -178.5(3) . . . . ?
O2B C9B C8B C16B 3.2(5) . . . . ?
O1A C1A C2A C3A -178.2(3) . . . . ?
O1A C1A C2A C10A 4.3(5) . . . . ?
O1B C1B C2B C3B 176.7(3) . . . . ?
O1B C1B C2B C10B -7.3(5) . . . . ?
N2B C9B C8B C7B 0.1(3) . . . . ?
N2B C9B C8B C16B -178.3(3) . . . . ?
N2B C6B C5B C4B -0.3(5) . . . . ?
N1A C1A C2A C3A 0.8(3) . . . . ?
N1A C1A C2A C10A -176.7(3) . . . . ?
N1A C4A C3A C2A -0.1(3) . . . . ?
N1A C4A C3A C12A 178.4(3) . . . . ?
N1B C1B C2B C3B -1.3(3) . . . . ?
N1B C1B C2B C10B 174.7(3) . . . . ?
N1B C4B C5B C6B 3.3(5) . . . . ?
N2A C6A C5A C4A 2.7(5) . . . . ?
N2A C6A C7A C8A 0.4(4) . . . . ?
N2A C6A C7A C14A -177.5(3) . . . . ?
C6A N2A C9A O2A -176.7(3) . . . . ?
C6A N2A C9A C8A 0.7(3) . . . . ?
C6A C5A C4A N1A 0.6(5) . . . . ?
C6A C5A C4A C3A -179.3(3) . . . . ?
C6A C7A C14A C15A 74.2(4) . . . . ?
C1A N1A C4A C5A -179.4(3) . . . . ?
C1A N1A C4A C3A 0.6(3) . . . . ?
C1A C2A C3A C4A -0.4(3) . . . . ?
C1A C2A C3A C12A -178.8(3) . . . . ?
C1A C2A C10A C11A 82.7(4) . . . . ?
C3B C2B C10B C11B 88.1(4) . . . . ?
C3B C4B C5B C6B -175.7(3) . . . . ?
C1B N1B C4B C3B 0.9(3) . . . . ?
C1B N1B C4B C5B -178.2(3) . . . . ?
C1B C2B C10B C11B -86.9(4) . . . . ?
C5A C6A C7A C8A -178.9(3) . . . . ?
C5A C6A C7A C14A 3.2(5) . . . . ?
C5A C4A C3A C2A 179.9(3) . . . . ?
C5A C4A C3A C12A -1.7(5) . . . . ?
C9B N2B C6B C7B 1.7(3) . . . . ?
C9B N2B C6B C5B -177.8(3) . . . . ?
C9B C8B C16B C17B 91.1(4) . . . . ?
C4A N1A C1A O1A 178.2(3) . . . . ?
C4A N1A C1A C2A -0.9(3) . . . . ?
C7B C6B C5B C4B -179.8(3) . . . . ?
C7B C8B C16B C17B -86.8(5) . . . . ?
C6B N2B C9B O2B 177.5(3) . . . . ?
C6B N2B C9B C8B -1.1(3) . . . . ?
C6B C7B C8B C9B 0.9(3) . . . . ?
C6B C7B C8B C16B 179.0(3) . . . . ?
C6B C7B C14B C15B -79.0(4) . . . . ?
C8A C7A C14A C15A -103.3(4) . . . . ?
C8B C7B C6B N2B -1.7(3) . . . . ?
C8B C7B C6B C5B 177.8(3) . . . . ?
C8B C7B C14B C15B 99.4(4) . . . . ?
C2B C3B C12B C13B -100.7(4) . . . . ?
C2B C3B C4B N1B -1.7(3) . . . . ?
C2B C3B C4B C5B 177.4(3) . . . . ?
C12B C3B C2B C1B 179.0(3) . . . . ?
C12B C3B C2B C10B 3.5(6) . . . . ?
C12B C3B C4B N1B -179.2(3) . . . . ?
C12B C3B C4B C5B -0.1(5) . . . . ?
C4B N1B C1B O1B -177.9(3) . . . . ?
C4B N1B C1B C2B 0.2(3) . . . . ?
C4B C3B C2B C1B 1.7(3) . . . . ?
C4B C3B C2B C10B -173.8(3) . . . . ?
C4B C3B C12B C13B 76.2(4) . . . . ?
C7A C6A C5A C4A -178.1(3) . . . . ?
C7A C8A C9A O2A 176.8(3) . . . . ?
C7A C8A C9A N2A -0.4(3) . . . . ?
C7A C8A C16A C17A 85.2(4) . . . . ?
C9A N2A C6A C5A 178.6(3) . . . . ?
C9A N2A C6A C7A -0.7(3) . . . . ?
C9A C8A C7A C6A 0.0(3) . . . . ?
C9A C8A C7A C14A 177.8(3) . . . . ?
C9A C8A C16A C17A -92.9(4) . . . . ?
C3A C2A C10A C11A -94.2(4) . . . . ?
C14B C7B C6B N2B 177.0(3) . . . . ?
C14B C7B C6B C5B -3.5(5) . . . . ?
C14B C7B C8B C9B -177.7(3) . . . . ?
C14B C7B C8B C16B 0.4(6) . . . . ?
C10A C2A C3A C4A 176.8(3) . . . . ?
C10A C2A C3A C12A -1.6(6) . . . . ?
C13A C12A C3A C2A 95.1(4) . . . . ?
C13A C12A C3A C4A -83.0(4) . . . . ?
C16A C8A C7A C6A -178.3(3) . . . . ?
C16A C8A C7A C14A -0.6(6) . . . . ?
C16A C8A C9A O2A -4.6(5) . . . . ?
C16A C8A C9A N2A 178.1(3) . . . . ?
Cl1 C6 Cl6 Cl7 142.1(3) . . . . ?
Cl1 C6 Cl6 Cl9 -27.5(5) . . . . ?
Cl1 C6 Cl8 Cl5 -177.1(2) . . . . ?
Cl1 C6 Cl9 Cl6 152.8(5) . . . . ?
Cl5 C6 Cl6 Cl7 23.3(3) . . . . ?
Cl5 C6 Cl6 Cl9 -146.3(6) . . . . ?
Cl5 C6 Cl8 Cl1 177.1(2) . . . . ?
Cl5 C6 Cl9 Cl1 -96.0(8) . . . . ?
Cl5 C6 Cl9 Cl6 56.8(10) . . . . ?
C6 Cl1 Cl8 Cl5 4.4(4) . . . . ?
C6 Cl5 Cl7 Cl6 17.4(2) . . . . ?
C6 Cl5 Cl8 Cl1 -4.8(4) . . . . ?
C6 Cl6 Cl9 Cl1 27.2(4) . . . . ?
Cl6 C6 Cl8 Cl1 73.7(5) . . . . ?
Cl6 C6 Cl8 Cl5 -103.4(5) . . . . ?
Cl6 C6 Cl9 Cl1 -152.8(5) . . . . ?
Cl7 Cl5 C6 Cl1 -145.7(3) . . . . ?
Cl7 Cl5 C6 Cl6 -26.2(3) . . . . ?
Cl7 Cl5 C6 Cl8 -148.0(2) . . . . ?
Cl7 Cl5 C6 Cl9 -58.5(8) . . . . ?
Cl7 Cl5 Cl8 Cl1 31.1(5) . . . . ?
Cl7 Cl5 Cl8 C6 35.8(3) . . . . ?
Cl7 C6 Cl6 Cl9 -169.6(5) . . . . ?
Cl7 C6 Cl8 Cl1 149.7(3) . . . . ?
Cl7 C6 Cl8 Cl5 -27.4(2) . . . . ?
Cl7 C6 Cl9 Cl1 -142.9(3) . . . . ?
Cl7 C6 Cl9 Cl6 10.0(5) . . . . ?
Cl7 Cl6 Cl9 Cl1 13.5(10) . . . . ?
Cl7 Cl6 Cl9 C6 -13.7(6) . . . . ?
Cl8 Cl5 C6 Cl1 2.31(19) . . . . ?
Cl8 Cl5 C6 Cl6 121.8(4) . . . . ?
Cl8 Cl5 C6 Cl7 148.0(2) . . . . ?
Cl8 Cl5 C6 Cl9 89.6(8) . . . . ?
Cl8 Cl5 Cl7 C6 -32.5(3) . . . . ?
Cl8 Cl5 Cl7 Cl6 -15.1(3) . . . . ?
Cl8 C6 Cl6 Cl7 92.4(5) . . . . ?
Cl8 C6 Cl6 Cl9 -77.2(7) . . . . ?
Cl8 C6 Cl9 Cl1 -28.1(3) . . . . ?
Cl8 C6 Cl9 Cl6 124.7(6) . . . . ?
Cl9 Cl1 Cl8 Cl5 -18.6(4) . . . . ?
Cl9 Cl1 Cl8 C6 -23.1(2) . . . . ?
Cl9 C6 Cl6 Cl7 169.6(5) . . . . ?
Cl9 C6 Cl8 Cl1 36.8(4) . . . . ?
Cl9 C6 Cl8 Cl5 -140.2(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
