# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_L1-Cu
_database_code_depnum_ccdc_archive 'CCDC 2149916'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H31 Cu N11 O6'
_chemical_formula_sum            'C26 H31 Cu N11 O6'
_chemical_formula_weight         657.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H62 N10 Cu1 O12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3869(2)
_cell_length_b                   13.6857(2)
_cell_length_c                   18.1749(3)
_cell_angle_alpha                86.6370(10)
_cell_angle_beta                 72.859(2)
_cell_angle_gamma                85.7820(10)
_cell_volume                     2934.03(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14302
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      25.0090
_cell_measurement_theta_min      2.7520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41343
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.733
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30    7.50    --   29.89  54.00  60.00  624
  2  ω    -69.00 118.20   0.30    7.50    --   29.89  54.00-150.00  624
  3  ω    -69.00 118.20   0.30    7.50    --   29.89  54.00-150.00  624
  4  ω    -69.00 118.20   0.30    7.50    --   29.89  54.00 -60.00  624
  5  ω    -69.00  57.00   0.30    7.50    --   29.89  54.00 150.00  420
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0356807000
_diffrn_orient_matrix_UB_12      0.0042894000
_diffrn_orient_matrix_UB_13      0.0383066000
_diffrn_orient_matrix_UB_21      0.0481876000
_diffrn_orient_matrix_UB_22      0.0024394000
_diffrn_orient_matrix_UB_23      0.0131915000
_diffrn_orient_matrix_UB_31      -0.0028703000
_diffrn_orient_matrix_UB_32      0.0517733000
_diffrn_orient_matrix_UB_33      -0.0053890000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8294
_reflns_number_total             10355
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.050
_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)+(0.0599P)²+1.7007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N19A) = Uanis(N19B) = Uanis(N20A) = Uanis(N20B)
3. Others
 Sof(N20B)=Sof(N19B)=1-FVAR(1)
 Sof(N19A)=Sof(N20A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N5(H5), N16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C01C(H01L,H01M), C017(H3,HD), C018(H4,HE), C019(H6,HF), C01U(H01D,H01E),
 C01Y(H01F,H01G), C020(H02J,H02K), C021(H02L,H02M)
4.c Aromatic/amide H refined with riding coordinates:
 C01B(H01K), C01F(H01Q), C01G(H01R), C01H(H01T), C01J(H01U), C01L(H01V),
 C01O(H01W), C01P(H01X), C01Q(H01Y), C01W(H1), C01S(H01S), C01Z(H01Z),
 C02A(H02A), C02E(H02E), C02F(H02F), C023(H023), C024(H024), C025(H025),
 C027(H027), C028(H028)
4.d Idealised Me refined as rotating group:
 C01A(H01H,H01I,H01J), C01D(H01N,H01O,H01P), C01T(H01,H,HA), C011(H2,HB,HC),
 C01N(H01A,H01B,H01C), C02B(H02B,H02C,H02D), C02G(H02G,H02H,H02I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26678(2) 0.46622(2) 0.46769(2) 0.03401(10) Uani 1 1 d . . . . .
O1 O 0.38556(15) 0.46223(13) 0.36654(10) 0.0425(4) Uani 1 1 d . . . . .
O2 O 0.48863(18) 0.53676(16) 0.42204(15) 0.0604(6) Uani 1 1 d . . . . .
O3 O 0.5435(3) 0.5205(3) 0.29933(17) 0.1123(11) Uani 1 1 d . . . . .
O4 O 0.11559(16) 0.46151(13) 0.41714(11) 0.0443(4) Uani 1 1 d . . . . .
O5 O 0.02784(18) 0.34991(18) 0.38354(17) 0.0765(8) Uani 1 1 d . . . . .
O6 O 0.2024(2) 0.3689(2) 0.32204(15) 0.0763(7) Uani 1 1 d . . . . .
N1 N 0.47750(18) 0.06759(15) 0.40651(12) 0.0393(5) Uani 1 1 d . . . . .
N2 N 0.37447(17) 0.06849(15) 0.44419(12) 0.0371(5) Uani 1 1 d . . . . .
N3 N 0.28167(16) 0.32071(14) 0.48641(12) 0.0337(4) Uani 1 1 d . . . . .
N4 N 0.18445(17) 0.26981(15) 0.51314(12) 0.0360(5) Uani 1 1 d . . . . .
N5 N 0.15186(17) 0.47833(14) 0.57470(11) 0.0328(4) Uani 1 1 d . . . . .
H5 H 0.0873 0.5173 0.5652 0.039 Uiso 1 1 calc R U . . .
N6 N 0.24228(17) 0.66319(14) 0.52327(11) 0.0340(4) Uani 1 1 d . . . . .
N7 N 0.25103(17) 0.61275(14) 0.45874(11) 0.0331(4) Uani 1 1 d . . . . .
N8 N 0.17514(17) 0.86218(15) 0.40978(12) 0.0366(5) Uani 1 1 d . . . . .
N9 N 0.15057(19) 0.86169(16) 0.34740(13) 0.0412(5) Uani 1 1 d . . . . .
N10 N 0.4752(2) 0.50864(19) 0.36263(16) 0.0540(6) Uani 1 1 d . . . . .
N11 N 0.1162(2) 0.39295(17) 0.37239(14) 0.0456(5) Uani 1 1 d . . . . .
C00S C 0.2134(2) 0.75845(18) 0.51374(14) 0.0352(5) Uani 1 1 d . . . . .
C00T C 0.3665(2) 0.25521(17) 0.45840(13) 0.0314(5) Uani 1 1 d . . . . .
C00X C 0.2024(2) 0.76990(17) 0.43939(14) 0.0337(5) Uani 1 1 d . . . . .
C01A C 0.1968(3) 0.8311(2) 0.57420(16) 0.0479(7) Uani 1 1 d . . . . .
H01H H 0.1863 0.7974 0.6234 0.072 Uiso 1 1 calc R U . . .
H01I H 0.1311 0.8736 0.5754 0.072 Uiso 1 1 calc R U . . .
H01J H 0.2621 0.8692 0.5629 0.072 Uiso 1 1 calc R U . . .
C01B C 0.6436(2) -0.0335(2) 0.35031(16) 0.0471(7) Uani 1 1 d . . . . .
H01K H 0.6833 0.0232 0.3402 0.057 Uiso 1 1 calc R U . . .
C01C C 0.1029(2) 0.38717(18) 0.61452(15) 0.0400(6) Uani 1 1 d . . . . .
H01L H 0.0331 0.4040 0.6541 0.048 Uiso 1 1 calc R U . . .
H01M H 0.1551 0.3539 0.6396 0.048 Uiso 1 1 calc R U . . .
C01D C 0.2336(2) 0.6492(2) 0.32714(15) 0.0436(6) Uani 1 1 d . . . . .
H01N H 0.2873 0.6879 0.2901 0.065 Uiso 1 1 calc R U . . .
H01O H 0.1605 0.6609 0.3191 0.065 Uiso 1 1 calc R U . . .
H01P H 0.2570 0.5810 0.3211 0.065 Uiso 1 1 calc R U . . .
C01F C 0.4687(2) -0.1134(2) 0.40208(16) 0.0450(6) Uani 1 1 d . . . . .
H01Q H 0.3912 -0.1099 0.4264 0.054 Uiso 1 1 calc R U . . .
C01G C 0.6402(3) -0.2081(2) 0.34413(17) 0.0558(8) Uani 1 1 d . . . . .
H01R H 0.6778 -0.2685 0.3300 0.067 Uiso 1 1 calc R U . . .
C01H C 0.0628(3) 1.1430(2) 0.26950(18) 0.0587(8) Uani 1 1 d . . . . .
H01T H 0.0408 1.2050 0.2533 0.070 Uiso 1 1 calc R U . . .
C01J C 0.1674(2) 1.0418(2) 0.33856(17) 0.0458(6) Uani 1 1 d . . . . .
H01U H 0.2173 1.0356 0.3683 0.055 Uiso 1 1 calc R U . . .
C01L C 0.5250(3) -0.2026(2) 0.38069(17) 0.0540(8) Uani 1 1 d . . . . .
H01V H 0.4854 -0.2594 0.3909 0.065 Uiso 1 1 calc R U . . .
C01O C 0.1362(3) 1.1331(2) 0.31363(19) 0.0551(8) Uani 1 1 d . . . . .
H01W H 0.1648 1.1885 0.3266 0.066 Uiso 1 1 calc R U . . .
C01P C 0.6996(3) -0.1241(2) 0.32865(17) 0.0549(8) Uani 1 1 d . . . . .
H01X H 0.7769 -0.1279 0.3038 0.066 Uiso 1 1 calc R U . . .
C01Q C 0.0222(3) 1.0617(3) 0.24949(18) 0.0627(9) Uani 1 1 d . . . . .
H01Y H -0.0275 1.0687 0.2197 0.075 Uiso 1 1 calc R U . . .
C01T C 0.1200(2) 0.1001(2) 0.52646(19) 0.0515(7) Uani 1 1 d . . . . .
H01 H 0.0951 0.0947 0.5817 0.077 Uiso 1 1 calc R U . . .
H H 0.1517 0.0377 0.5063 0.077 Uiso 1 1 calc R U . . .
HA H 0.0568 0.1205 0.5077 0.077 Uiso 1 1 calc R U . . .
C01W C 0.0545(3) 0.9678(2) 0.27334(17) 0.0550(8) Uani 1 1 d . . . . .
H1 H 0.0287 0.9124 0.2582 0.066 Uiso 1 1 calc R U . . .
C010 C 0.2074(2) 0.17380(17) 0.50115(14) 0.0353(5) Uani 1 1 d . . . . .
C011 C 0.4858(2) 0.28375(19) 0.43312(15) 0.0369(6) Uani 1 1 d . . . . .
H2 H 0.5085 0.2973 0.3785 0.055 Uiso 1 1 calc R U . . .
HB H 0.5338 0.2311 0.4455 0.055 Uiso 1 1 calc R U . . .
HC H 0.4919 0.3413 0.4591 0.055 Uiso 1 1 calc R U . . .
C012 C 0.1257(2) 0.95904(19) 0.31995(14) 0.0400(6) Uani 1 1 d . . . . .
C013 C 0.5280(2) -0.02885(18) 0.38719(14) 0.0375(6) Uani 1 1 d . . . . .
C014 C 0.2272(2) 0.67700(18) 0.40656(14) 0.0350(5) Uani 1 1 d . . . . .
C016 C 0.3227(2) 0.16176(18) 0.46449(14) 0.0346(5) Uani 1 1 d . . . . .
C017 C 0.2737(2) 0.61012(18) 0.58659(15) 0.0371(6) Uani 1 1 d . . . . .
H3 H 0.2810 0.6568 0.6227 0.045 Uiso 1 1 calc R U . . .
HD H 0.3468 0.5756 0.5664 0.045 Uiso 1 1 calc R U . . .
C018 C 0.1882(2) 0.53707(19) 0.62900(14) 0.0390(6) Uani 1 1 d . . . . .
H4 H 0.2212 0.4932 0.6614 0.047 Uiso 1 1 calc R U . . .
HE H 0.1224 0.5720 0.6621 0.047 Uiso 1 1 calc R U . . .
C019 C 0.0787(2) 0.31829(19) 0.55992(16) 0.0411(6) Uani 1 1 d . . . . .
H6 H 0.0288 0.2692 0.5892 0.049 Uiso 1 1 calc R U . . .
HF H 0.0408 0.3548 0.5264 0.049 Uiso 1 1 calc R U . . .
Cu2 Cu 0.65097(3) 0.15638(3) 0.11248(2) 0.04434(11) Uani 1 1 d . . . . .
O7 O 0.75338(17) 0.15167(16) 0.00381(11) 0.0511(5) Uani 1 1 d . . . . .
O8 O 0.7373(2) 0.1347(2) -0.11033(13) 0.0883(9) Uani 1 1 d . . . . .
O9 O 0.58794(19) 0.1357(2) -0.01129(13) 0.0723(7) Uani 1 1 d . . . . .
O10 O 0.79245(17) 0.17929(17) 0.16474(12) 0.0575(5) Uani 1 1 d . . . . .
O11 O 0.8456(2) 0.27970(17) 0.23214(14) 0.0664(6) Uani 1 1 d . . . . .
O12 O 0.68800(18) 0.2117(2) 0.27953(12) 0.0666(6) Uani 1 1 d . . . . .
N12 N 0.8840(2) -0.23095(19) 0.15398(14) 0.0537(6) Uani 1 1 d . . . . .
N13 N 0.7830(2) -0.23803(19) 0.15481(13) 0.0514(6) Uani 1 1 d . . . . .
N14 N 0.67481(19) 0.00845(18) 0.12266(13) 0.0449(5) Uani 1 1 d . . . . .
N15 N 0.58176(19) -0.04651(19) 0.14556(14) 0.0493(6) Uani 1 1 d . . . . .
N16 N 0.51896(19) 0.1475(2) 0.21216(13) 0.0502(6) Uani 1 1 d . . . . .
H16 H 0.5549 0.1253 0.2520 0.060 Uiso 1 1 calc R U . . .
N17 N 0.5172(2) 0.3500(2) 0.12498(15) 0.0613(7) Uani 1 1 d . . . . .
N18 N 0.6243(2) 0.30339(19) 0.10068(13) 0.0515(6) Uani 1 1 d . . . . .
N19A N 0.6398(4) 0.5610(4) 0.0452(3) 0.0552(9) Uani 0.587(5) 1 d . . P A 1
N21 N 0.6920(2) 0.1404(2) -0.04081(14) 0.0577(7) Uani 1 1 d . . . . .
N22 N 0.77534(19) 0.22542(16) 0.22537(13) 0.0423(5) Uani 1 1 d . . . . .
C01E C 0.7643(2) -0.0534(2) 0.12146(15) 0.0450(6) Uani 1 1 d . . . . .
C01I C 0.7261(2) -0.1483(2) 0.14479(15) 0.0453(6) Uani 1 1 d . . . . .
C01N C 0.8823(2) -0.0209(2) 0.09449(19) 0.0537(7) Uani 1 1 d . . . . .
H01A H 0.8826 0.0431 0.0697 0.081 Uiso 1 1 calc R U . . .
H01B H 0.9291 -0.0664 0.0586 0.081 Uiso 1 1 calc R U . . .
H01C H 0.9113 -0.0183 0.1378 0.081 Uiso 1 1 calc R U . . .
C01R C 0.6094(3) -0.1414(2) 0.15861(16) 0.0518(7) Uani 1 1 d . . . . .
C01S C 1.0495(3) -0.3179(3) 0.16993(18) 0.0602(8) Uani 1 1 d . . . . .
H01S H 1.0790 -0.2570 0.1686 0.072 Uiso 1 1 calc R U . . .
C01U C 0.4725(2) 0.0026(3) 0.14988(18) 0.0572(8) Uani 1 1 d . . . . .
H01D H 0.4166 -0.0460 0.1572 0.069 Uiso 1 1 calc R U . . .
H01E H 0.4766 0.0389 0.1018 0.069 Uiso 1 1 calc R U . . .
C01V C 0.9417(3) -0.3242(2) 0.16295(16) 0.0528(7) Uani 1 1 d . . . . .
C01X C 0.6944(3) 0.3729(2) 0.06606(17) 0.0588(8) Uani 1 1 d . . . . .
C01Y C 0.4359(2) 0.0721(3) 0.21560(18) 0.0603(9) Uani 1 1 d . . . . .
H01F H 0.3640 0.1053 0.2154 0.072 Uiso 1 1 calc R U . . .
H01G H 0.4241 0.0343 0.2639 0.072 Uiso 1 1 calc R U . . .
C01Z C 0.8990(3) -0.4151(3) 0.16313(19) 0.0624(8) Uani 1 1 d . . . . .
H01Z H 0.8274 -0.4193 0.1573 0.075 Uiso 1 1 calc R U . . .
C02A C 0.7115(4) 0.8546(4) -0.0401(2) 0.0840(13) Uani 1 1 d . . . . .
H02A H 0.6592 0.9067 -0.0409 0.101 Uiso 1 1 calc R U . . .
C02B C 0.5261(3) -0.2186(3) 0.18254(19) 0.0631(9) Uani 1 1 d . . . . .
H02B H 0.4743 -0.2044 0.2321 0.095 Uiso 1 1 calc R U . . .
H02C H 0.5653 -0.2812 0.1856 0.095 Uiso 1 1 calc R U . . .
H02D H 0.4850 -0.2201 0.1454 0.095 Uiso 1 1 calc R U . . .
C02D C 0.7509(5) 0.6847(4) -0.0131(2) 0.0844(13) Uani 1 1 d . . . . .
C02E C 0.8629(4) 0.6990(3) -0.0384(2) 0.0712(10) Uani 1 1 d . . . . .
H02E H 0.9147 0.6462 -0.0384 0.085 Uiso 1 1 calc R U . . .
C02F C 1.0704(4) -0.4924(3) 0.1798(2) 0.0758(11) Uani 1 1 d . . . . .
H02F H 1.1137 -0.5491 0.1857 0.091 Uiso 1 1 calc R U . . .
C02G C 0.4173(4) 0.5162(3) 0.1287(3) 0.1019(16) Uani 1 1 d . . . . .
H02G H 0.3560 0.4906 0.1150 0.153 Uiso 1 1 calc R U . . .
H02H H 0.4351 0.5783 0.1021 0.153 Uiso 1 1 calc R U . . .
H02I H 0.3956 0.5246 0.1833 0.153 Uiso 1 1 calc R U . . .
C020 C 0.4231(3) 0.2984(3) 0.17533(19) 0.0658(9) Uani 1 1 d . . . . .
H02J H 0.3974 0.2533 0.1457 0.079 Uiso 1 1 calc R U . . .
H02K H 0.3607 0.3451 0.1972 0.079 Uiso 1 1 calc R U . . .
C021 C 0.4581(3) 0.2423(3) 0.23918(17) 0.0616(9) Uani 1 1 d . . . . .
H02L H 0.5069 0.2812 0.2572 0.074 Uiso 1 1 calc R U . . .
H02M H 0.3916 0.2301 0.2820 0.074 Uiso 1 1 calc R U . . .
C022 C 0.8185(4) 0.3541(4) 0.0346(3) 0.0715(11) Uani 1 1 d . . . . .
C023 C 0.9016(3) 0.7898(3) -0.0640(2) 0.0669(9) Uani 1 1 d . . . . .
H023 H 0.9790 0.7978 -0.0813 0.080 Uiso 1 1 calc R U . . .
C024 C 0.8260(3) 0.8699(3) -0.06423(18) 0.0661(9) Uani 1 1 d . . . . .
H024 H 0.8517 0.9321 -0.0802 0.079 Uiso 1 1 calc R U . . .
C025 C 1.1125(3) -0.4026(3) 0.1789(2) 0.0716(10) Uani 1 1 d . . . . .
H025 H 1.1844 -0.3987 0.1843 0.086 Uiso 1 1 calc R U . . .
C026 C 0.5186(4) 0.4463(3) 0.1066(2) 0.0737(10) Uani 1 1 d . . . . .
C027 C 0.9632(4) -0.4990(3) 0.1720(2) 0.0728(10) Uani 1 1 d . . . . .
H027 H 0.9347 -0.5601 0.1728 0.087 Uiso 1 1 calc R U . . .
C028 C 0.6741(4) 0.7619(5) -0.0146(2) 0.0967(17) Uani 1 1 d . . . . .
H028 H 0.5970 0.7522 0.0015 0.116 Uiso 1 1 calc R U . . .
C029 C 0.6303(4) 0.4633(3) 0.0680(2) 0.0754(11) Uani 1 1 d . . . . .
N20A N 0.7423(6) 0.5731(5) 0.0122(4) 0.0552(9) Uani 0.587(5) 1 d . . P A 1
N20B N 0.6602(6) 0.6206(6) 0.0210(4) 0.0552(9) Uani 0.413(5) 1 d . . P A 2
N19B N 0.7180(10) 0.5455(8) 0.0281(5) 0.0552(9) Uani 0.413(5) 1 d . . P A 2
H02N H 0.844(4) 0.301(4) 0.026(3) 0.103(19) Uiso 1 1 d . . . . .
H02O H 0.860(5) 0.393(4) 0.057(4) 0.15(2) Uiso 1 1 d . . . . .
H02P H 0.845(5) 0.382(5) -0.012(4) 0.16(3) 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
Cu1 O1 1.9882(18) . ?
Cu1 O4 2.3226(18) . ?
Cu1 N3 2.005(2) . ?
Cu1 N5 2.051(2) . ?
Cu1 N7 2.002(2) . ?
O1 N10 1.301(3) . ?
O2 N10 1.227(3) . ?
O3 N10 1.221(4) . ?
O4 N11 1.276(3) . ?
O5 N11 1.239(3) . ?
O6 N11 1.222(3) . ?
N1 N2 1.258(3) . ?
N1 C013 1.435(3) . ?
N2 C016 1.404(3) . ?
N3 N4 1.382(3) . ?
N3 C00T 1.329(3) . ?
N4 C010 1.340(3) . ?
N4 C019 1.470(3) . ?
N5 H5 0.9800 . ?
N5 C01C 1.481(3) . ?
N5 C018 1.493(3) . ?
N6 N7 1.368(3) . ?
N6 C00S 1.341(3) . ?
N6 C017 1.459(3) . ?
N7 C014 1.337(3) . ?
N8 N9 1.258(3) . ?
N8 C00X 1.401(3) . ?
N9 C012 1.439(3) . ?
C00S C00X 1.396(4) . ?
C00S C01A 1.484(4) . ?
C00T C011 1.486(3) . ?
C00T C016 1.412(3) . ?
C00X C014 1.411(3) . ?
C01A H01H 0.9600 . ?
C01A H01I 0.9600 . ?
C01A H01J 0.9600 . ?
C01B H01K 0.9300 . ?
C01B C01P 1.394(4) . ?
C01B C013 1.390(4) . ?
C01C H01L 0.9700 . ?
C01C H01M 0.9700 . ?
C01C C019 1.513(4) . ?
C01D H01N 0.9600 . ?
C01D H01O 0.9600 . ?
C01D H01P 0.9600 . ?
C01D C014 1.492(4) . ?
C01F H01Q 0.9300 . ?
C01F C01L 1.378(4) . ?
C01F C013 1.386(4) . ?
C01G H01R 0.9300 . ?
C01G C01L 1.384(5) . ?
C01G C01P 1.380(5) . ?
C01H H01T 0.9300 . ?
C01H C01O 1.374(5) . ?
C01H C01Q 1.363(5) . ?
C01J H01U 0.9300 . ?
C01J C01O 1.373(4) . ?
C01J C012 1.378(4) . ?
C01L H01V 0.9300 . ?
C01O H01W 0.9300 . ?
C01P H01X 0.9300 . ?
C01Q H01Y 0.9300 . ?
C01Q C01W 1.400(4) . ?
C01T H01 0.9600 . ?
C01T H 0.9600 . ?
C01T HA 0.9600 . ?
C01T C010 1.488(3) . ?
C01W H1 0.9300 . ?
C01W C012 1.386(4) . ?
C010 C016 1.388(3) . ?
C011 H2 0.9600 . ?
C011 HB 0.9600 . ?
C011 HC 0.9600 . ?
C017 H3 0.9700 . ?
C017 HD 0.9700 . ?
C017 C018 1.516(3) . ?
C018 H4 0.9700 . ?
C018 HE 0.9700 . ?
C019 H6 0.9700 . ?
C019 HF 0.9700 . ?
Cu2 O7 2.0100(19) . ?
Cu2 O10 2.273(2) . ?
Cu2 N14 2.030(3) . ?
Cu2 N16 2.056(2) . ?
Cu2 N18 2.024(3) . ?
O7 N21 1.286(3) . ?
O8 N21 1.227(3) . ?
O9 N21 1.247(3) . ?
O10 N22 1.258(3) . ?
O11 N22 1.222(3) . ?
O12 N22 1.247(3) . ?
N12 N13 1.257(3) . ?
N12 C01V 1.441(4) . ?
N13 C01I 1.400(4) . ?
N14 N15 1.369(3) . ?
N14 C01E 1.341(4) . ?
N15 C01R 1.344(4) . ?
N15 C01U 1.449(4) . ?
N16 H16 0.9800 . ?
N16 C01Y 1.496(4) . ?
N16 C021 1.485(4) . ?
N17 N18 1.388(4) . ?
N17 C020 1.453(5) . ?
N17 C026 1.340(5) . ?
N18 C01X 1.335(4) . ?
N19A C029 1.379(7) . ?
N19A N20A 1.253(10) . ?
C01E C01I 1.413(4) . ?
C01E C01N 1.491(4) . ?
C01I C01R 1.389(4) . ?
C01N H01A 0.9600 . ?
C01N H01B 0.9600 . ?
C01N H01C 0.9600 . ?
C01R C02B 1.488(4) . ?
C01S H01S 0.9300 . ?
C01S C01V 1.388(5) . ?
C01S C025 1.378(5) . ?
C01U H01D 0.9700 . ?
C01U H01E 0.9700 . ?
C01U C01Y 1.513(5) . ?
C01V C01Z 1.385(4) . ?
C01X C022 1.482(6) . ?
C01X C029 1.416(5) . ?
C01Y H01F 0.9700 . ?
C01Y H01G 0.9700 . ?
C01Z H01Z 0.9300 . ?
C01Z C027 1.378(5) . ?
C02A H02A 0.9300 . ?
C02A C024 1.384(6) . ?
C02A C028 1.389(7) . ?
C02B H02B 0.9600 . ?
C02B H02C 0.9600 . ?
C02B H02D 0.9600 . ?
C02D C02E 1.353(6) . ?
C02D C028 1.374(7) . ?
C02D N20A 1.571(8) . ?
C02D N20B 1.445(9) . ?
C02E H02E 0.9300 . ?
C02E C023 1.370(5) . ?
C02F H02F 0.9300 . ?
C02F C025 1.367(6) . ?
C02F C027 1.385(6) . ?
C02G H02G 0.9600 . ?
C02G H02H 0.9600 . ?
C02G H02I 0.9600 . ?
C02G C026 1.491(6) . ?
C020 H02J 0.9700 . ?
C020 H02K 0.9700 . ?
C020 C021 1.506(5) . ?
C021 H02L 0.9700 . ?
C021 H02M 0.9700 . ?
C022 H02N 0.78(5) . ?
C022 H02O 0.95(6) . ?
C022 H02P 0.90(7) . ?
C023 H023 0.9300 . ?
C023 C024 1.390(5) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C026 C029 1.385(6) . ?
C027 H027 0.9300 . ?
C028 H028 0.9300 . ?
C029 N19B 1.610(9) . ?
N20B N19B 1.232(16) . ?

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
O1 Cu1 O4 95.42(7) . . ?
O1 Cu1 N3 92.88(8) . . ?
O1 Cu1 N5 175.33(8) . . ?
O1 Cu1 N7 90.87(8) . . ?
N3 Cu1 O4 94.78(7) . . ?
N3 Cu1 N5 89.74(8) . . ?
N5 Cu1 O4 88.22(7) . . ?
N7 Cu1 O4 88.21(7) . . ?
N7 Cu1 N3 174.97(8) . . ?
N7 Cu1 N5 86.30(8) . . ?
N10 O1 Cu1 114.99(17) . . ?
N11 O4 Cu1 118.74(15) . . ?
N2 N1 C013 113.7(2) . . ?
N1 N2 C016 115.1(2) . . ?
N4 N3 Cu1 118.74(15) . . ?
C00T N3 Cu1 131.30(16) . . ?
C00T N3 N4 106.99(19) . . ?
N3 N4 C019 120.51(19) . . ?
C010 N4 N3 110.80(19) . . ?
C010 N4 C019 127.8(2) . . ?
Cu1 N5 H5 104.4 . . ?
C01C N5 Cu1 117.45(15) . . ?
C01C N5 H5 104.4 . . ?
C01C N5 C018 110.02(19) . . ?
C018 N5 Cu1 114.68(15) . . ?
C018 N5 H5 104.4 . . ?
N7 N6 C017 117.64(19) . . ?
C00S N6 N7 111.46(19) . . ?
C00S N6 C017 130.7(2) . . ?
N6 N7 Cu1 117.33(15) . . ?
C014 N7 Cu1 134.23(16) . . ?
C014 N7 N6 107.31(19) . . ?
N9 N8 C00X 115.3(2) . . ?
N8 N9 C012 112.1(2) . . ?
O2 N10 O1 119.3(2) . . ?
O3 N10 O1 117.7(3) . . ?
O3 N10 O2 123.0(3) . . ?
O5 N11 O4 117.7(2) . . ?
O6 N11 O4 120.6(2) . . ?
O6 N11 O5 121.6(2) . . ?
N6 C00S C00X 105.9(2) . . ?
N6 C00S C01A 123.6(2) . . ?
C00X C00S C01A 130.4(2) . . ?
N3 C00T C011 121.0(2) . . ?
N3 C00T C016 108.8(2) . . ?
C016 C00T C011 130.0(2) . . ?
N8 C00X C014 132.0(2) . . ?
C00S C00X N8 120.9(2) . . ?
C00S C00X C014 107.1(2) . . ?
C00S C01A H01H 109.5 . . ?
C00S C01A H01I 109.5 . . ?
C00S C01A H01J 109.5 . . ?
H01H C01A H01I 109.5 . . ?
H01H C01A H01J 109.5 . . ?
H01I C01A H01J 109.5 . . ?
C01P C01B H01K 120.3 . . ?
C013 C01B H01K 120.3 . . ?
C013 C01B C01P 119.4(3) . . ?
N5 C01C H01L 109.1 . . ?
N5 C01C H01M 109.1 . . ?
N5 C01C C019 112.4(2) . . ?
H01L C01C H01M 107.9 . . ?
C019 C01C H01L 109.1 . . ?
C019 C01C H01M 109.1 . . ?
H01N C01D H01O 109.5 . . ?
H01N C01D H01P 109.5 . . ?
H01O C01D H01P 109.5 . . ?
C014 C01D H01N 109.5 . . ?
C014 C01D H01O 109.5 . . ?
C014 C01D H01P 109.5 . . ?
C01L C01F H01Q 120.1 . . ?
C01L C01F C013 119.8(3) . . ?
C013 C01F H01Q 120.1 . . ?
C01L C01G H01R 119.9 . . ?
C01P C01G H01R 119.9 . . ?
C01P C01G C01L 120.2(3) . . ?
C01O C01H H01T 120.0 . . ?
C01Q C01H H01T 120.0 . . ?
C01Q C01H C01O 119.9(3) . . ?
C01O C01J H01U 119.7 . . ?
C01O C01J C012 120.6(3) . . ?
C012 C01J H01U 119.7 . . ?
C01F C01L C01G 120.3(3) . . ?
C01F C01L H01V 119.8 . . ?
C01G C01L H01V 119.8 . . ?
C01H C01O H01W 119.9 . . ?
C01J C01O C01H 120.1(3) . . ?
C01J C01O H01W 119.9 . . ?
C01B C01P H01X 120.0 . . ?
C01G C01P C01B 120.0(3) . . ?
C01G C01P H01X 120.0 . . ?
C01H C01Q H01Y 119.6 . . ?
C01H C01Q C01W 120.8(3) . . ?
C01W C01Q H01Y 119.6 . . ?
H01 C01T H 109.5 . . ?
H01 C01T HA 109.5 . . ?
H C01T HA 109.5 . . ?
C010 C01T H01 109.5 . . ?
C010 C01T H 109.5 . . ?
C010 C01T HA 109.5 . . ?
C01Q C01W H1 120.6 . . ?
C012 C01W C01Q 118.8(3) . . ?
C012 C01W H1 120.6 . . ?
N4 C010 C01T 123.0(2) . . ?
N4 C010 C016 106.6(2) . . ?
C016 C010 C01T 130.4(2) . . ?
C00T C011 H2 109.5 . . ?
C00T C011 HB 109.5 . . ?
C00T C011 HC 109.5 . . ?
H2 C011 HB 109.5 . . ?
H2 C011 HC 109.5 . . ?
HB C011 HC 109.5 . . ?
C01J C012 N9 123.4(2) . . ?
C01J C012 C01W 119.7(3) . . ?
C01W C012 N9 116.9(2) . . ?
C01B C013 N1 115.4(2) . . ?
C01F C013 N1 124.3(2) . . ?
C01F C013 C01B 120.3(2) . . ?
N7 C014 C00X 108.2(2) . . ?
N7 C014 C01D 122.6(2) . . ?
C00X C014 C01D 129.2(2) . . ?
N2 C016 C00T 132.3(2) . . ?
C010 C016 N2 120.9(2) . . ?
C010 C016 C00T 106.7(2) . . ?
N6 C017 H3 109.0 . . ?
N6 C017 HD 109.0 . . ?
N6 C017 C018 112.8(2) . . ?
H3 C017 HD 107.8 . . ?
C018 C017 H3 109.0 . . ?
C018 C017 HD 109.0 . . ?
N5 C018 C017 111.8(2) . . ?
N5 C018 H4 109.2 . . ?
N5 C018 HE 109.2 . . ?
C017 C018 H4 109.2 . . ?
C017 C018 HE 109.2 . . ?
H4 C018 HE 107.9 . . ?
N4 C019 C01C 110.5(2) . . ?
N4 C019 H6 109.6 . . ?
N4 C019 HF 109.6 . . ?
C01C C019 H6 109.6 . . ?
C01C C019 HF 109.6 . . ?
H6 C019 HF 108.1 . . ?
O7 Cu2 O10 94.48(8) . . ?
O7 Cu2 N14 88.87(9) . . ?
O7 Cu2 N16 166.09(9) . . ?
O7 Cu2 N18 90.78(9) . . ?
N14 Cu2 O10 91.57(9) . . ?
N14 Cu2 N16 87.38(10) . . ?
N16 Cu2 O10 99.00(8) . . ?
N18 Cu2 O10 89.92(9) . . ?
N18 Cu2 N14 178.49(9) . . ?
N18 Cu2 N16 92.61(10) . . ?
N21 O7 Cu2 107.95(16) . . ?
N22 O10 Cu2 121.99(16) . . ?
N13 N12 C01V 113.2(3) . . ?
N12 N13 C01I 114.1(3) . . ?
N15 N14 Cu2 118.59(18) . . ?
C01E N14 Cu2 134.46(18) . . ?
C01E N14 N15 106.3(2) . . ?
N14 N15 C01U 117.8(3) . . ?
C01R N15 N14 112.0(2) . . ?
C01R N15 C01U 130.1(3) . . ?
Cu2 N16 H16 104.5 . . ?
C01Y N16 Cu2 116.33(18) . . ?
C01Y N16 H16 104.5 . . ?
C021 N16 Cu2 115.4(2) . . ?
C021 N16 H16 104.5 . . ?
C021 N16 C01Y 110.1(2) . . ?
N18 N17 C020 120.4(3) . . ?
C026 N17 N18 112.0(3) . . ?
C026 N17 C020 126.8(3) . . ?
N17 N18 Cu2 122.3(2) . . ?
C01X N18 Cu2 131.4(2) . . ?
C01X N18 N17 106.1(3) . . ?
N20A N19A C029 107.5(6) . . ?
O8 N21 O7 119.3(3) . . ?
O8 N21 O9 122.4(3) . . ?
O9 N21 O7 118.3(2) . . ?
O11 N22 O10 120.4(2) . . ?
O11 N22 O12 120.6(2) . . ?
O12 N22 O10 119.0(2) . . ?
N14 C01E C01I 108.8(2) . . ?
N14 C01E C01N 121.8(3) . . ?
C01I C01E C01N 129.3(3) . . ?
N13 C01I C01E 132.3(3) . . ?
C01R C01I N13 120.8(3) . . ?
C01R C01I C01E 106.9(3) . . ?
C01E C01N H01A 109.5 . . ?
C01E C01N H01B 109.5 . . ?
C01E C01N H01C 109.5 . . ?
H01A C01N H01B 109.5 . . ?
H01A C01N H01C 109.5 . . ?
H01B C01N H01C 109.5 . . ?
N15 C01R C01I 105.9(3) . . ?
N15 C01R C02B 124.0(3) . . ?
C01I C01R C02B 130.1(3) . . ?
C01V C01S H01S 120.3 . . ?
C025 C01S H01S 120.3 . . ?
C025 C01S C01V 119.3(3) . . ?
N15 C01U H01D 109.4 . . ?
N15 C01U H01E 109.4 . . ?
N15 C01U C01Y 111.2(2) . . ?
H01D C01U H01E 108.0 . . ?
C01Y C01U H01D 109.4 . . ?
C01Y C01U H01E 109.4 . . ?
C01S C01V N12 114.4(3) . . ?
C01Z C01V N12 125.4(3) . . ?
C01Z C01V C01S 120.2(3) . . ?
N18 C01X C022 123.3(3) . . ?
N18 C01X C029 108.6(3) . . ?
C029 C01X C022 128.2(4) . . ?
N16 C01Y C01U 113.9(2) . . ?
N16 C01Y H01F 108.8 . . ?
N16 C01Y H01G 108.8 . . ?
C01U C01Y H01F 108.8 . . ?
C01U C01Y H01G 108.8 . . ?
H01F C01Y H01G 107.7 . . ?
C01V C01Z H01Z 120.2 . . ?
C027 C01Z C01V 119.6(3) . . ?
C027 C01Z H01Z 120.2 . . ?
C024 C02A H02A 119.8 . . ?
C024 C02A C028 120.5(4) . . ?
C028 C02A H02A 119.8 . . ?
C01R C02B H02B 109.5 . . ?
C01R C02B H02C 109.5 . . ?
C01R C02B H02D 109.5 . . ?
H02B C02B H02C 109.5 . . ?
H02B C02B H02D 109.5 . . ?
H02C C02B H02D 109.5 . . ?
C02E C02D C028 119.6(4) . . ?
C02E C02D N20A 105.5(5) . . ?
C02E C02D N20B 149.6(6) . . ?
C028 C02D N20A 134.9(5) . . ?
C028 C02D N20B 90.7(5) . . ?
C02D C02E H02E 119.4 . . ?
C02D C02E C023 121.3(4) . . ?
C023 C02E H02E 119.4 . . ?
C025 C02F H02F 120.0 . . ?
C025 C02F C027 120.1(4) . . ?
C027 C02F H02F 120.0 . . ?
H02G C02G H02H 109.5 . . ?
H02G C02G H02I 109.5 . . ?
H02H C02G H02I 109.5 . . ?
C026 C02G H02G 109.5 . . ?
C026 C02G H02H 109.5 . . ?
C026 C02G H02I 109.5 . . ?
N17 C020 H02J 109.5 . . ?
N17 C020 H02K 109.5 . . ?
N17 C020 C021 110.6(3) . . ?
H02J C020 H02K 108.1 . . ?
C021 C020 H02J 109.5 . . ?
C021 C020 H02K 109.5 . . ?
N16 C021 C020 110.9(2) . . ?
N16 C021 H02L 109.5 . . ?
N16 C021 H02M 109.5 . . ?
C020 C021 H02L 109.5 . . ?
C020 C021 H02M 109.5 . . ?
H02L C021 H02M 108.1 . . ?
C01X C022 H02N 120(4) . . ?
C01X C022 H02O 113(4) . . ?
C01X C022 H02P 112(4) . . ?
H02N C022 H02O 115(5) . . ?
H02N C022 H02P 99(5) . . ?
H02O C022 H02P 93(5) . . ?
C02E C023 H023 119.7 . . ?
C02E C023 C024 120.5(4) . . ?
C024 C023 H023 119.7 . . ?
C02A C024 C023 118.1(4) . . ?
C02A C024 H024 121.0 . . ?
C023 C024 H024 121.0 . . ?
C01S C025 H025 119.6 . . ?
C02F C025 C01S 120.7(4) . . ?
C02F C025 H025 119.6 . . ?
N17 C026 C02G 124.2(4) . . ?
N17 C026 C029 105.6(3) . . ?
C029 C026 C02G 130.1(4) . . ?
C01Z C027 C02F 120.1(4) . . ?
C01Z C027 H027 120.0 . . ?
C02F C027 H027 120.0 . . ?
C02A C028 H028 120.0 . . ?
C02D C028 C02A 120.0(4) . . ?
C02D C028 H028 120.0 . . ?
N19A C029 C01X 142.5(5) . . ?
N19A C029 C026 109.9(4) . . ?
C01X C029 N19B 107.0(6) . . ?
C026 C029 C01X 107.7(3) . . ?
C026 C029 N19B 145.2(6) . . ?
N19A N20A C02D 106.5(6) . . ?
N19B N20B C02D 98.4(7) . . ?
N20B N19B C029 106.2(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 N10 O2 11.5(3) . . . . ?
Cu1 O1 N10 O3 -169.9(3) . . . . ?
Cu1 O4 N11 O5 134.3(2) . . . . ?
Cu1 O4 N11 O6 -43.4(3) . . . . ?
Cu1 N3 N4 C010 161.79(17) . . . . ?
Cu1 N3 N4 C019 -28.1(3) . . . . ?
Cu1 N3 C00T C011 27.5(3) . . . . ?
Cu1 N3 C00T C016 -157.39(18) . . . . ?
Cu1 N5 C01C C019 -38.8(3) . . . . ?
Cu1 N5 C018 C017 24.9(3) . . . . ?
Cu1 N7 C014 C00X 166.79(17) . . . . ?
Cu1 N7 C014 C01D -15.9(4) . . . . ?
N1 N2 C016 C00T -8.3(4) . . . . ?
N1 N2 C016 C010 175.2(2) . . . . ?
N2 N1 C013 C01B -175.6(2) . . . . ?
N2 N1 C013 C01F 5.3(4) . . . . ?
N3 N4 C010 C01T 177.8(2) . . . . ?
N3 N4 C010 C016 -0.9(3) . . . . ?
N3 N4 C019 C01C -38.1(3) . . . . ?
N3 C00T C016 N2 -179.7(3) . . . . ?
N3 C00T C016 C010 -2.8(3) . . . . ?
N4 N3 C00T C011 -172.8(2) . . . . ?
N4 N3 C00T C016 2.3(3) . . . . ?
N4 C010 C016 N2 179.5(2) . . . . ?
N4 C010 C016 C00T 2.2(3) . . . . ?
N5 C01C C019 N4 74.7(3) . . . . ?
N6 N7 C014 C00X -0.3(3) . . . . ?
N6 N7 C014 C01D 177.1(2) . . . . ?
N6 C00S C00X N8 -178.5(2) . . . . ?
N6 C00S C00X C014 -0.4(3) . . . . ?
N6 C017 C018 N5 45.0(3) . . . . ?
N7 N6 C00S C00X 0.3(3) . . . . ?
N7 N6 C00S C01A 179.5(2) . . . . ?
N7 N6 C017 C018 -72.2(3) . . . . ?
N8 N9 C012 C01J 25.4(3) . . . . ?
N8 N9 C012 C01W -153.7(2) . . . . ?
N8 C00X C014 N7 178.2(2) . . . . ?
N8 C00X C014 C01D 1.1(4) . . . . ?
N9 N8 C00X C00S -169.6(2) . . . . ?
N9 N8 C00X C014 12.9(4) . . . . ?
C00S N6 N7 Cu1 -169.60(15) . . . . ?
C00S N6 N7 C014 0.0(3) . . . . ?
C00S N6 C017 C018 113.9(3) . . . . ?
C00S C00X C014 N7 0.5(3) . . . . ?
C00S C00X C014 C01D -176.6(2) . . . . ?
C00T N3 N4 C010 -0.9(3) . . . . ?
C00T N3 N4 C019 169.2(2) . . . . ?
C00X N8 N9 C012 -178.9(2) . . . . ?
C01A C00S C00X N8 2.4(4) . . . . ?
C01A C00S C00X C014 -179.6(3) . . . . ?
C01C N5 C018 C017 160.0(2) . . . . ?
C01H C01Q C01W C012 2.2(5) . . . . ?
C01L C01F C013 N1 179.5(3) . . . . ?
C01L C01F C013 C01B 0.5(4) . . . . ?
C01L C01G C01P C01B 0.4(5) . . . . ?
C01O C01H C01Q C01W 0.0(5) . . . . ?
C01O C01J C012 N9 -176.8(2) . . . . ?
C01O C01J C012 C01W 2.3(4) . . . . ?
C01P C01B C013 N1 -179.3(2) . . . . ?
C01P C01B C013 C01F -0.2(4) . . . . ?
C01P C01G C01L C01F -0.2(5) . . . . ?
C01Q C01H C01O C01J -1.0(5) . . . . ?
C01Q C01W C012 N9 175.9(3) . . . . ?
C01Q C01W C012 C01J -3.2(4) . . . . ?
C01T C010 C016 N2 1.0(4) . . . . ?
C01T C010 C016 C00T -176.3(3) . . . . ?
C010 N4 C019 C01C 130.2(3) . . . . ?
C011 C00T C016 N2 -5.2(5) . . . . ?
C011 C00T C016 C010 171.7(2) . . . . ?
C012 C01J C01O C01H -0.1(4) . . . . ?
C013 N1 N2 C016 179.6(2) . . . . ?
C013 C01B C01P C01G -0.2(4) . . . . ?
C013 C01F C01L C01G -0.3(4) . . . . ?
C017 N6 N7 Cu1 15.3(3) . . . . ?
C017 N6 N7 C014 -175.0(2) . . . . ?
C017 N6 C00S C00X 174.5(2) . . . . ?
C017 N6 C00S C01A -6.3(4) . . . . ?
C018 N5 C01C C019 -172.5(2) . . . . ?
C019 N4 C010 C01T 8.6(4) . . . . ?
C019 N4 C010 C016 -170.1(2) . . . . ?
Cu2 O7 N21 O8 -179.4(3) . . . . ?
Cu2 O7 N21 O9 0.6(3) . . . . ?
Cu2 O10 N22 O11 -141.8(2) . . . . ?
Cu2 O10 N22 O12 41.2(3) . . . . ?
Cu2 N14 N15 C01R -172.62(18) . . . . ?
Cu2 N14 N15 C01U 9.2(3) . . . . ?
Cu2 N14 C01E C01I 169.96(19) . . . . ?
Cu2 N14 C01E C01N -13.2(4) . . . . ?
Cu2 N16 C01Y C01U 9.4(3) . . . . ?
Cu2 N16 C021 C020 51.4(3) . . . . ?
Cu2 N18 C01X C022 -7.7(5) . . . . ?
Cu2 N18 C01X C029 174.3(2) . . . . ?
N12 N13 C01I C01E 12.1(4) . . . . ?
N12 N13 C01I C01R -167.8(3) . . . . ?
N12 C01V C01Z C027 179.8(3) . . . . ?
N13 N12 C01V C01S -173.9(3) . . . . ?
N13 N12 C01V C01Z 7.7(4) . . . . ?
N13 C01I C01R N15 178.6(2) . . . . ?
N13 C01I C01R C02B -1.7(5) . . . . ?
N14 N15 C01R C01I 1.0(3) . . . . ?
N14 N15 C01R C02B -178.7(3) . . . . ?
N14 N15 C01U C01Y -69.7(3) . . . . ?
N14 C01E C01I N13 -178.7(3) . . . . ?
N14 C01E C01I C01R 1.2(3) . . . . ?
N15 N14 C01E C01I -0.6(3) . . . . ?
N15 N14 C01E C01N 176.2(2) . . . . ?
N15 C01U C01Y N16 56.3(4) . . . . ?
N17 N18 C01X C022 177.3(3) . . . . ?
N17 N18 C01X C029 -0.7(3) . . . . ?
N17 C020 C021 N16 -81.2(3) . . . . ?
N17 C026 C029 N19A 178.8(3) . . . . ?
N17 C026 C029 C01X -1.2(4) . . . . ?
N17 C026 C029 N19B -176.5(7) . . . . ?
N18 N17 C020 C021 44.4(4) . . . . ?
N18 N17 C026 C02G -176.8(3) . . . . ?
N18 N17 C026 C029 0.8(4) . . . . ?
N18 C01X C029 N19A -178.8(5) . . . . ?
N18 C01X C029 C026 1.2(4) . . . . ?
N18 C01X C029 N19B 178.4(4) . . . . ?
C01E N14 N15 C01R -0.3(3) . . . . ?
C01E N14 N15 C01U -178.5(2) . . . . ?
C01E C01I C01R N15 -1.4(3) . . . . ?
C01E C01I C01R C02B 178.4(3) . . . . ?
C01N C01E C01I N13 4.7(5) . . . . ?
C01N C01E C01I C01R -175.3(3) . . . . ?
C01R N15 C01U C01Y 112.5(3) . . . . ?
C01S C01V C01Z C027 1.5(5) . . . . ?
C01U N15 C01R C01I 178.9(3) . . . . ?
C01U N15 C01R C02B -0.8(5) . . . . ?
C01V N12 N13 C01I -178.9(2) . . . . ?
C01V C01S C025 C02F 0.9(5) . . . . ?
C01V C01Z C027 C02F -0.7(5) . . . . ?
C01X C029 N19B N20B 171.4(7) . . . . ?
C01Y N16 C021 C020 -82.8(3) . . . . ?
C02D C02E C023 C024 0.3(6) . . . . ?
C02D N20B N19B C029 178.8(5) . . . . ?
C02E C02D C028 C02A -1.6(6) . . . . ?
C02E C02D N20A N19A 171.4(5) . . . . ?
C02E C02D N20B N19B -1.1(12) . . . . ?
C02E C023 C024 C02A -1.8(5) . . . . ?
C02G C026 C029 N19A -3.9(6) . . . . ?
C02G C026 C029 C01X 176.2(4) . . . . ?
C02G C026 C029 N19B 0.9(10) . . . . ?
C020 N17 N18 Cu2 13.9(3) . . . . ?
C020 N17 N18 C01X -170.5(3) . . . . ?
C020 N17 C026 C02G -7.0(5) . . . . ?
C020 N17 C026 C029 170.5(3) . . . . ?
C021 N16 C01Y C01U 143.1(3) . . . . ?
C022 C01X C029 N19A 3.3(7) . . . . ?
C022 C01X C029 C026 -176.7(4) . . . . ?
C022 C01X C029 N19B 0.5(6) . . . . ?
C024 C02A C028 C02D 0.1(5) . . . . ?
C025 C01S C01V N12 180.0(3) . . . . ?
C025 C01S C01V C01Z -1.5(5) . . . . ?
C025 C02F C027 C01Z 0.1(5) . . . . ?
C026 N17 N18 Cu2 -175.6(2) . . . . ?
C026 N17 N18 C01X -0.1(3) . . . . ?
C026 N17 C020 C021 -124.5(3) . . . . ?
C026 C029 N19B N20B -13.3(13) . . . . ?
C027 C02F C025 C01S -0.2(5) . . . . ?
C028 C02A C024 C023 1.6(5) . . . . ?
C028 C02D C02E C023 1.4(6) . . . . ?
C028 C02D N20A N19A -9.0(8) . . . . ?
C028 C02D N20B N19B -178.3(7) . . . . ?
C029 N19A N20A C02D -180.0(4) . . . . ?
N20A N19A C029 C01X -1.4(8) . . . . ?
N20A N19A C029 C026 178.6(5) . . . . ?
N20A C02D C02E C023 -178.9(4) . . . . ?
N20A C02D C028 C02A 178.8(5) . . . . ?
N20B C02D C02E C023 -175.3(7) . . . . ?
N20B C02D C028 C02A 176.7(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.076
_oxdiff_exptl_absorpt_empirical_full_min 0.920
# start Validation Reply Form
_vrf_PLAT910_L1-Cu               
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: These low angle
reflections are probably missing due to the beamstop
;
####################################################################### 
# 
# 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_L2-Cu
_database_code_depnum_ccdc_archive 'CCDC 2149919'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2020-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H33 Cl2 Cu N9, C H3 O'
_chemical_formula_sum            'C28 H36 Cl2 Cu N9 O'
_chemical_formula_weight         649.10
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0819(4)
_cell_length_b                   11.0997(5)
_cell_length_c                   35.5600(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.781(4)
_cell_angle_gamma                90
_cell_volume                     3186.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6888
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      24.7120
_cell_measurement_theta_min      2.7290
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            23322
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         2.721
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   25.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30   25.00    --   29.89  54.00 -60.00  624
  3  ω    -69.00  20.10   0.30   25.00    --   29.89  54.00  60.00  297
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0075017000
_diffrn_orient_matrix_UB_12      -0.0079217000
_diffrn_orient_matrix_UB_13      0.0196354000
_diffrn_orient_matrix_UB_21      0.0711135000
_diffrn_orient_matrix_UB_22      0.0364721000
_diffrn_orient_matrix_UB_23      0.0036127000
_diffrn_orient_matrix_UB_31      -0.0510806000
_diffrn_orient_matrix_UB_32      0.0518561000
_diffrn_orient_matrix_UB_33      0.0004907000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4389
_reflns_number_total             5645
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.051
_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)+(0.1405P)²+4.5950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2202
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C12(H12a,H12b), C14(H14a,H14b), C16(H16a,H16b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C10(H10a,H10b,H10c), C13(H13a,H13b,H13c), C18(H18a,H18b,
 H18c), C21(H21a,H21b,H21c), C28(H28a,H28b,H28c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21888(7) 0.53728(5) 0.38041(2) 0.0323(2) Uani 1 1 d . . . . .
Cl1 Cl 0.43159(16) 0.43817(14) 0.41623(4) 0.0511(4) Uani 1 1 d . . . . .
Cl2 Cl 0.11085(17) 0.70907(11) 0.35197(3) 0.0441(3) Uani 1 1 d . . . . .
N1 N 0.1553(5) 0.8561(4) 0.50762(11) 0.0438(10) Uani 1 1 d . . . . .
N2 N 0.0369(5) 0.7845(4) 0.50603(10) 0.0399(9) Uani 1 1 d . . . . .
N3 N 0.1134(5) 0.5860(4) 0.42813(10) 0.0374(9) Uani 1 1 d . . . . .
N4 N -0.0372(5) 0.5501(4) 0.44016(10) 0.0347(9) Uani 1 1 d . . . . .
N5 N 0.0394(5) 0.3942(3) 0.36771(10) 0.0321(8) Uani 1 1 d . . . . .
N6 N 0.3118(5) 0.4201(3) 0.30685(11) 0.0350(9) Uani 1 1 d . . . . .
N7 N 0.3433(5) 0.5063(3) 0.33405(10) 0.0347(9) Uani 1 1 d . . . . .
N8 N 0.6931(5) 0.5476(3) 0.27853(10) 0.0329(9) Uani 1 1 d . . . . .
N9 N 0.7408(5) 0.4919(4) 0.25019(11) 0.0384(9) Uani 1 1 d . . . . .
C00P C 0.1455(7) 0.9466(5) 0.53664(13) 0.0421(12) Uani 1 1 d . . . . .
C1 C 0.0096(7) 0.9623(4) 0.55846(13) 0.0411(12) Uani 1 1 d . . . . .
H1 H -0.085344 0.912368 0.554838 0.049 Uiso 1 1 calc R U . . .
C2 C 0.0143(7) 1.0524(4) 0.58582(15) 0.0456(12) Uani 1 1 d . . . . .
H2 H -0.077618 1.063482 0.601129 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1512(7) 1.1254(5) 0.59077(15) 0.0507(13) Uani 1 1 d . . . . .
H3 H 0.154532 1.185690 0.609752 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2825(8) 1.1111(6) 0.56836(17) 0.0587(15) Uani 1 1 d . . . . .
H4 H 0.375639 1.162986 0.571424 0.070 Uiso 1 1 calc R U . . .
C5 C 0.2809(8) 1.0215(6) 0.54121(17) 0.0585(16) Uani 1 1 d . . . . .
H5 H 0.372831 1.011672 0.525826 0.070 Uiso 1 1 calc R U . . .
C6 C 0.0445(6) 0.6987(4) 0.47744(12) 0.0363(10) Uani 1 1 d . . . . .
C7 C -0.0816(6) 0.6162(4) 0.47008(12) 0.0372(11) Uani 1 1 d . . . . .
C8 C -0.2390(7) 0.5976(5) 0.48961(14) 0.0471(13) Uani 1 1 d . . . . .
H8A H -0.332662 0.598019 0.471041 0.071 Uiso 1 1 calc R U . . .
H8B H -0.252846 0.662603 0.507846 0.071 Uiso 1 1 calc R U . . .
H8C H -0.234874 0.520015 0.502774 0.071 Uiso 1 1 calc R U . . .
C9 C 0.1651(6) 0.6763(5) 0.45056(12) 0.0384(11) Uani 1 1 d . . . . .
C10 C 0.3241(6) 0.7384(5) 0.44485(14) 0.0455(12) Uani 1 1 d . . . . .
H10A H 0.385068 0.694956 0.425939 0.068 Uiso 1 1 calc R U . . .
H10B H 0.390271 0.740524 0.468677 0.068 Uiso 1 1 calc R U . . .
H10C H 0.302139 0.820956 0.436166 0.068 Uiso 1 1 calc R U . . .
C11 C -0.1247(6) 0.4450(5) 0.42451(14) 0.0422(12) Uani 1 1 d . . . . .
H11A H -0.242133 0.449423 0.431154 0.051 Uiso 1 1 calc R U . . .
H11B H -0.076269 0.371543 0.436361 0.051 Uiso 1 1 calc R U . . .
C12 C -0.1181(7) 0.4332(6) 0.38129(16) 0.0529(14) Uani 1 1 d . . . . .
H12A H -0.204453 0.375228 0.372368 0.063 Uiso 1 1 calc R U . . .
H12B H -0.146293 0.512311 0.369826 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0863(8) 0.2726(5) 0.38236(18) 0.0586(15) Uani 1 1 d . . . . .
H13A H 0.189611 0.246839 0.371464 0.088 Uiso 1 1 calc R U . . .
H13B H -0.001890 0.215001 0.375416 0.088 Uiso 1 1 calc R U . . .
H13C H 0.102033 0.275896 0.409841 0.088 Uiso 1 1 calc R U . . .
C14 C 0.0204(7) 0.3910(5) 0.32572(14) 0.0488(13) Uani 1 1 d . . . . .
H14A H -0.002458 0.473893 0.316583 0.059 Uiso 1 1 calc R U . . .
H14B H -0.077659 0.341205 0.318500 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1658(7) 0.3429(5) 0.30585(15) 0.0454(12) Uani 1 1 d . . . . .
H16A H 0.197534 0.264237 0.317203 0.055 Uiso 1 1 calc R U . . .
H16B H 0.130689 0.328006 0.279201 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4311(6) 0.4183(4) 0.28178(13) 0.0358(10) Uani 1 1 d . . . . .
C18 C 0.4279(7) 0.3306(5) 0.24981(15) 0.0506(13) Uani 1 1 d . . . . .
H18A H 0.438487 0.248469 0.259747 0.076 Uiso 1 1 calc R U . . .
H18B H 0.520226 0.347527 0.233722 0.076 Uiso 1 1 calc R U . . .
H18C H 0.322969 0.338354 0.235010 0.076 Uiso 1 1 calc R U . . .
C19 C 0.5445(6) 0.5082(4) 0.29294(12) 0.0343(10) Uani 1 1 d . . . . .
C20 C 0.4813(6) 0.5606(4) 0.32529(13) 0.0337(10) Uani 1 1 d . . . . .
C21 C 0.5539(7) 0.6634(5) 0.34745(13) 0.0439(12) Uani 1 1 d . . . . .
H21A H 0.477234 0.731873 0.345974 0.066 Uiso 1 1 calc R U . . .
H21B H 0.659444 0.686941 0.337133 0.066 Uiso 1 1 calc R U . . .
H21C H 0.572774 0.639118 0.373799 0.066 Uiso 1 1 calc R U . . .
C22 C 0.8978(6) 0.5348(4) 0.23813(12) 0.0340(10) Uani 1 1 d . . . . .
C23 C 0.9534(7) 0.4803(5) 0.20562(14) 0.0457(12) Uani 1 1 d . . . . .
H23 H 0.888441 0.420289 0.192827 0.055 Uiso 1 1 calc R U . . .
C24 C 1.1049(7) 0.5151(6) 0.19232(15) 0.0523(14) Uani 1 1 d . . . . .
H24 H 1.142651 0.479392 0.170012 0.063 Uiso 1 1 calc R U . . .
C25 C 1.2002(7) 0.5996(6) 0.21079(15) 0.0513(14) Uani 1 1 d . . . . .
H25 H 1.304427 0.621395 0.201590 0.062 Uiso 1 1 calc R U . . .
C26 C 1.1445(7) 0.6545(5) 0.24342(14) 0.0445(12) Uani 1 1 d . . . . .
H26 H 1.210531 0.713732 0.256291 0.053 Uiso 1 1 calc R U . . .
C27 C 0.9940(6) 0.6221(4) 0.25662(12) 0.0370(10) Uani 1 1 d . . . . .
H27 H 0.955398 0.659710 0.278541 0.044 Uiso 1 1 calc R U . . .
O1 O 0.5059(7) 0.2342(5) 0.35304(15) 0.0904(16) Uani 1 1 d . . . . .
C28 C 0.5379(13) 0.1281(9) 0.3753(3) 0.118(3) Uani 1 1 d . U . . .
H28A H 0.476085 0.059991 0.364115 0.176 Uiso 1 1 calc R U . . .
H28B H 0.502787 0.141811 0.400966 0.176 Uiso 1 1 calc R U . . .
H28C H 0.656729 0.110024 0.376099 0.176 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.3613(14) . ?
Cu1 Cl2 2.3100(13) . ?
Cu1 N3 2.010(4) . ?
Cu1 N5 2.183(4) . ?
Cu1 N7 2.002(4) . ?
N1 N2 1.244(6) . ?
N1 C00P 1.445(6) . ?
N2 C6 1.396(6) . ?
N3 N4 1.369(5) . ?
N3 C9 1.335(6) . ?
N4 C7 1.355(6) . ?
N4 C11 1.461(6) . ?
N5 C12 1.449(7) . ?
N5 C13 1.489(7) . ?
N5 C14 1.494(6) . ?
N6 N7 1.375(5) . ?
N6 C16 1.457(6) . ?
N6 C17 1.345(6) . ?
N7 C20 1.318(6) . ?
N8 N9 1.259(5) . ?
N8 C19 1.398(6) . ?
N9 C22 1.440(6) . ?
C00P C1 1.386(7) . ?
C00P C5 1.377(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(7) . ?
C6 C9 1.420(6) . ?
C7 C8 1.493(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.481(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.546(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C16 1.499(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.496(6) . ?
C17 C19 1.400(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.407(6) . ?
C20 C21 1.491(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.398(6) . ?
C22 C27 1.388(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.404(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(7) . ?
C27 H27 0.9500 . ?
O1 C28 1.436(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cu1 Cl1 150.53(6) . . ?
N3 Cu1 Cl1 89.86(12) . . ?
N3 Cu1 Cl2 88.89(13) . . ?
N3 Cu1 N5 93.76(15) . . ?
N5 Cu1 Cl1 103.40(10) . . ?
N5 Cu1 Cl2 106.06(10) . . ?
N7 Cu1 Cl1 88.99(12) . . ?
N7 Cu1 Cl2 88.61(12) . . ?
N7 Cu1 N3 172.79(16) . . ?
N7 Cu1 N5 93.43(15) . . ?
N2 N1 C00P 114.1(4) . . ?
N1 N2 C6 114.1(4) . . ?
N4 N3 Cu1 127.3(3) . . ?
C9 N3 Cu1 125.0(3) . . ?
C9 N3 N4 106.8(4) . . ?
N3 N4 C11 122.3(4) . . ?
C7 N4 N3 111.2(4) . . ?
C7 N4 C11 126.1(4) . . ?
C12 N5 Cu1 107.4(3) . . ?
C12 N5 C13 111.5(4) . . ?
C12 N5 C14 106.9(4) . . ?
C13 N5 Cu1 115.6(3) . . ?
C13 N5 C14 109.9(4) . . ?
C14 N5 Cu1 105.0(3) . . ?
N7 N6 C16 123.3(4) . . ?
C17 N6 N7 111.2(4) . . ?
C17 N6 C16 125.5(4) . . ?
N6 N7 Cu1 128.0(3) . . ?
C20 N7 Cu1 125.5(3) . . ?
C20 N7 N6 106.4(4) . . ?
N9 N8 C19 116.2(4) . . ?
N8 N9 C22 112.6(4) . . ?
C1 C00P N1 124.0(5) . . ?
C5 C00P N1 115.6(5) . . ?
C5 C00P C1 120.3(5) . . ?
C00P C1 H1 120.5 . . ?
C00P C1 C2 119.0(5) . . ?
C2 C1 H1 120.5 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C00P C5 C4 119.7(5) . . ?
C00P C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N2 C6 C9 131.7(5) . . ?
C7 C6 N2 122.0(4) . . ?
C7 C6 C9 106.2(4) . . ?
N4 C7 C6 106.6(4) . . ?
N4 C7 C8 123.7(5) . . ?
C6 C7 C8 129.7(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 109.2(4) . . ?
N3 C9 C10 121.1(4) . . ?
C6 C9 C10 129.7(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 108.7 . . ?
N4 C11 H11B 108.7 . . ?
N4 C11 C12 114.0(4) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
N5 C12 C11 115.5(4) . . ?
N5 C12 H12A 108.4 . . ?
N5 C12 H12B 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 108.3 . . ?
N5 C14 H14B 108.3 . . ?
N5 C14 C16 115.8(5) . . ?
H14A C14 H14B 107.4 . . ?
C16 C14 H14A 108.3 . . ?
C16 C14 H14B 108.3 . . ?
N6 C16 C14 115.5(4) . . ?
N6 C16 H16A 108.4 . . ?
N6 C16 H16B 108.4 . . ?
C14 C16 H16A 108.4 . . ?
C14 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
N6 C17 C18 121.8(4) . . ?
N6 C17 C19 106.4(4) . . ?
C19 C17 C18 131.8(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 C17 133.0(4) . . ?
N8 C19 C20 121.5(4) . . ?
C17 C19 C20 105.5(4) . . ?
N7 C20 C19 110.4(4) . . ?
N7 C20 C21 122.8(4) . . ?
C19 C20 C21 126.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N9 115.2(4) . . ?
C27 C22 N9 124.9(4) . . ?
C27 C22 C23 119.9(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(5) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N3 N4 C7 -169.4(3) . . . . ?
Cu1 N3 N4 C11 16.9(6) . . . . ?
Cu1 N3 C9 C6 169.3(3) . . . . ?
Cu1 N3 C9 C10 -9.3(7) . . . . ?
Cu1 N5 C12 C11 -66.7(5) . . . . ?
Cu1 N5 C14 C16 70.9(5) . . . . ?
Cu1 N7 C20 C19 173.7(3) . . . . ?
Cu1 N7 C20 C21 -6.7(7) . . . . ?
N1 N2 C6 C7 -176.1(4) . . . . ?
N1 N2 C6 C9 2.1(7) . . . . ?
N1 C00P C1 C2 179.7(5) . . . . ?
N1 C00P C5 C4 179.9(5) . . . . ?
N2 N1 C00P C1 -6.6(7) . . . . ?
N2 N1 C00P C5 175.0(5) . . . . ?
N2 C6 C7 N4 178.0(4) . . . . ?
N2 C6 C7 C8 -1.9(8) . . . . ?
N2 C6 C9 N3 -177.9(5) . . . . ?
N2 C6 C9 C10 0.5(9) . . . . ?
N3 N4 C7 C6 0.6(5) . . . . ?
N3 N4 C7 C8 -179.6(4) . . . . ?
N3 N4 C11 C12 -41.5(6) . . . . ?
N4 N3 C9 C6 -0.2(5) . . . . ?
N4 N3 C9 C10 -178.8(4) . . . . ?
N4 C11 C12 N5 74.1(6) . . . . ?
N5 C14 C16 N6 -70.6(6) . . . . ?
N6 N7 C20 C19 -1.8(5) . . . . ?
N6 N7 C20 C21 177.8(4) . . . . ?
N6 C17 C19 N8 179.0(5) . . . . ?
N6 C17 C19 C20 -0.5(5) . . . . ?
N7 N6 C16 C14 23.3(7) . . . . ?
N7 N6 C17 C18 178.6(4) . . . . ?
N7 N6 C17 C19 -0.6(5) . . . . ?
N8 N9 C22 C23 -177.0(4) . . . . ?
N8 N9 C22 C27 4.2(6) . . . . ?
N8 C19 C20 N7 -178.1(4) . . . . ?
N8 C19 C20 C21 2.3(8) . . . . ?
N9 N8 C19 C17 -1.7(8) . . . . ?
N9 N8 C19 C20 177.8(4) . . . . ?
N9 C22 C23 C24 -179.1(5) . . . . ?
N9 C22 C27 C26 178.1(4) . . . . ?
C00P N1 N2 C6 178.6(4) . . . . ?
C00P C1 C2 C3 0.6(8) . . . . ?
C1 C00P C5 C4 1.4(9) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C2 C3 C4 C5 -1.6(9) . . . . ?
C3 C4 C5 C00P 0.4(10) . . . . ?
C5 C00P C1 C2 -1.9(8) . . . . ?
C7 N4 C11 C12 145.8(5) . . . . ?
C7 C6 C9 N3 0.5(5) . . . . ?
C7 C6 C9 C10 179.0(5) . . . . ?
C9 N3 N4 C7 -0.3(5) . . . . ?
C9 N3 N4 C11 -174.0(4) . . . . ?
C9 C6 C7 N4 -0.7(5) . . . . ?
C9 C6 C7 C8 179.5(5) . . . . ?
C11 N4 C7 C6 174.0(4) . . . . ?
C11 N4 C7 C8 -6.2(7) . . . . ?
C12 N5 C14 C16 -175.1(5) . . . . ?
C13 N5 C12 C11 60.9(6) . . . . ?
C13 N5 C14 C16 -54.0(6) . . . . ?
C14 N5 C12 C11 -178.9(4) . . . . ?
C16 N6 N7 Cu1 6.7(7) . . . . ?
C16 N6 N7 C20 -177.8(4) . . . . ?
C16 N6 C17 C18 -2.0(8) . . . . ?
C16 N6 C17 C19 178.8(4) . . . . ?
C17 N6 N7 Cu1 -173.9(3) . . . . ?
C17 N6 N7 C20 1.6(5) . . . . ?
C17 N6 C16 C14 -156.0(5) . . . . ?
C17 C19 C20 N7 1.5(6) . . . . ?
C17 C19 C20 C21 -178.1(5) . . . . ?
C18 C17 C19 N8 -0.1(10) . . . . ?
C18 C17 C19 C20 -179.6(5) . . . . ?
C19 N8 N9 C22 -177.6(4) . . . . ?
C22 C23 C24 C25 1.1(9) . . . . ?
C23 C22 C27 C26 -0.7(7) . . . . ?
C23 C24 C25 C26 -1.1(9) . . . . ?
C24 C25 C26 C27 0.3(8) . . . . ?
C25 C26 C27 C22 0.6(7) . . . . ?
C27 C22 C23 C24 -0.2(7) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.669
####################################################################### 
# 
# 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_L2-Ni
_database_code_depnum_ccdc_archive 'CCDC 2149920'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H35 N10 Ni O4, N O3'
_chemical_formula_sum            'C27 H35 N11 Ni O7'
_chemical_formula_weight         684.37
_chemical_absolute_configuration ?
_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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   22.7104(7)
_cell_length_b                   8.1474(3)
_cell_length_c                   34.2726(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6341.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12376
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      24.5830
_cell_measurement_theta_min      2.6540
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            46526
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.529
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00  60.00  624
  3  ω    -69.00  32.10   0.30   10.00    --   29.89  54.00 -60.00  337
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0124041000
_diffrn_orient_matrix_UB_12      0.0064159000
_diffrn_orient_matrix_UB_13      -0.0189224000
_diffrn_orient_matrix_UB_21      0.0223970000
_diffrn_orient_matrix_UB_22      -0.0520811000
_diffrn_orient_matrix_UB_23      -0.0074461000
_diffrn_orient_matrix_UB_31      -0.0179237000
_diffrn_orient_matrix_UB_32      -0.0694701000
_diffrn_orient_matrix_UB_33      0.0037814000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                9751
_reflns_number_total             11211
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 4150 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.476(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         11211
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.047
_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)+(0.0834P)²+13.9380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Ni1-H4A \\sim Ni1-H4B
 with sigma of 0.02
 Ni2-H8A \\sim Ni2-H8B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(N1) = Uanis(N9) = Uanis(N10) = Uanis(N11) = Uanis(N12) =
Uanis(N19) = Uanis(N20)
Uanis(C6) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) =
Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C22)
Uanis(C32) = Uanis(C33) = Uanis(C28) = Uanis(C29) = Uanis(C31) = Uanis(C30) =
Uanis(C54) = Uanis(C53) = Uanis(C52) = Uanis(C49) = Uanis(C50) = Uanis(C51)
Uanis(C43) = Uanis(C42) = Uanis(C40) = Uanis(C39)
Uanis(C45) = Uanis(C48) = Uanis(C36) = Uanis(C38) = Uanis(C9) = Uanis(C11) =
Uanis(C14)
Uanis(C46) = Uanis(C34) = Uanis(C19) = Uanis(C7)
Uanis(C44) = Uanis(C46)
4.a Free rotating group:
 O4(H4A,H4B), O8(H8A,H8B)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C39(H39A,
 H39B), C40(H40A,H40B), C42(H42A,H42B), C43(H43A,H43B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C41(H41A,
 H41B,H41C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.52407(4) 0.68836(11) 0.07717(3) 0.0241(2) Uani 1 1 d D . . . .
O1 O 0.5849(3) 0.5019(7) 0.06248(17) 0.0352(13) Uani 1 1 d . . . . .
O2 O 0.5363(3) 0.4735(8) 0.11621(18) 0.0365(13) Uani 1 1 d . . . . .
O3 O 0.5983(3) 0.2844(8) 0.0984(2) 0.0522(17) Uani 1 1 d . . . . .
O4 O 0.4648(2) 0.5383(8) 0.05027(17) 0.0342(13) Uani 1 1 d G . . . .
H4A H 0.4294 0.5763 0.0469 0.051 Uiso 1 1 d DG U . . .
H4B H 0.4751 0.5007 0.0275 0.051 Uiso 1 1 d DG U . . .
N1 N 0.2985(3) 0.8423(10) 0.1631(2) 0.0445(6) Uani 1 1 d . . . . .
N2 N 0.3112(3) 0.9432(10) 0.1375(2) 0.0445(6) Uani 1 1 d . . . . .
N3 N 0.4525(3) 0.8245(7) 0.09680(19) 0.0258(14) Uani 1 1 d . . . . .
N4 N 0.4407(3) 0.9789(8) 0.0818(2) 0.0285(14) Uani 1 1 d . . . . .
N5 N 0.5430(3) 0.8349(8) 0.02671(19) 0.0281(14) Uani 1 1 d . . . . .
N6 N 0.5737(3) 0.4153(9) 0.0932(2) 0.0339(16) Uani 1 1 d . . . . .
N7 N 0.5855(3) 0.8085(8) 0.1101(2) 0.0275(15) Uani 1 1 d . . . . .
N8 N 0.6373(3) 0.8618(9) 0.0942(2) 0.0330(15) Uani 1 1 d . . . . .
N9 N 0.6635(3) 1.0220(10) 0.1868(2) 0.0445(6) Uani 1 1 d . . . . .
N10 N 0.6300(3) 1.0318(10) 0.2146(2) 0.0445(6) Uani 1 1 d . . . . .
C1 C 0.2344(5) 0.8074(14) 0.2172(3) 0.0520(7) Uani 1 1 d . . . . .
H1 H 0.2632 0.7338 0.2271 0.062 Uiso 1 1 calc R U . . .
C2 C 0.1840(5) 0.8393(14) 0.2384(3) 0.0520(7) Uani 1 1 d . . . . .
H2 H 0.1786 0.7884 0.2631 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1411(5) 0.9444(14) 0.2242(3) 0.0520(7) Uani 1 1 d . . . . .
H3 H 0.1069 0.9665 0.2393 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1482(5) 1.0181(14) 0.1876(3) 0.0520(7) Uani 1 1 d . . . . .
H4 H 0.1182 1.0859 0.1770 0.062 Uiso 1 1 calc R U . . .
C5 C 0.2007(5) 0.9897(14) 0.1668(3) 0.0520(7) Uani 1 1 d . . . . .
H5 H 0.2076 1.0438 0.1427 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2428(5) 0.8813(14) 0.1820(3) 0.0520(7) Uani 1 1 d . . . . .
C7 C 0.3653(4) 0.9146(10) 0.1193(3) 0.0331(7) Uani 1 1 d . . . . .
C8 C 0.4070(3) 0.7847(10) 0.1194(2) 0.0296(17) Uani 1 1 d . . . . .
C9 C 0.4025(4) 0.6239(11) 0.1395(3) 0.0385(7) Uani 1 1 d . . . . .
H9A H 0.4063 0.6402 0.1677 0.058 Uiso 1 1 calc R U . . .
H9B H 0.4340 0.5513 0.1304 0.058 Uiso 1 1 calc R U . . .
H9C H 0.3642 0.5739 0.1337 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3884(4) 1.0346(10) 0.0944(2) 0.0314(17) Uani 1 1 d . . . . .
C11 C 0.3638(4) 1.1970(11) 0.0825(3) 0.0385(7) Uani 1 1 d . . . . .
H11A H 0.3899 1.2848 0.0916 0.058 Uiso 1 1 calc R U . . .
H11B H 0.3246 1.2112 0.0940 0.058 Uiso 1 1 calc R U . . .
H11C H 0.3607 1.2014 0.0540 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4819(4) 1.0604(10) 0.0565(2) 0.0311(17) Uani 1 1 d . . . . .
H12A H 0.5190 1.0811 0.0709 0.037 Uiso 1 1 calc R U . . .
H12B H 0.4655 1.1679 0.0485 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4956(3) 0.9587(9) 0.0199(2) 0.0272(16) Uani 1 1 d . . . . .
H13A H 0.4593 0.9014 0.0114 0.033 Uiso 1 1 calc R U . . .
H13B H 0.5078 1.0333 -0.0014 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5444(4) 0.7263(12) -0.0082(3) 0.0385(7) Uani 1 1 d . . . . .
H14A H 0.5748 0.6422 -0.0048 0.058 Uiso 1 1 calc R U . . .
H14B H 0.5534 0.7920 -0.0315 0.058 Uiso 1 1 calc R U . . .
H14C H 0.5060 0.6734 -0.0115 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6007(4) 0.9247(11) 0.0285(3) 0.0359(19) Uani 1 1 d . . . . .
H15A H 0.5940 1.0348 0.0399 0.043 Uiso 1 1 calc R U . . .
H15B H 0.6157 0.9400 0.0017 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6471(4) 0.8368(12) 0.0524(3) 0.0340(19) Uani 1 1 d . . . . .
H16A H 0.6460 0.7179 0.0465 0.041 Uiso 1 1 calc R U . . .
H16B H 0.6866 0.8787 0.0453 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6704(4) 0.9452(11) 0.1197(3) 0.039(2) Uani 1 1 d . . . . .
C18 C 0.7289(4) 1.0178(16) 0.1108(4) 0.064(3) Uani 1 1 d . . . . .
H18A H 0.7249 1.0971 0.0894 0.096 Uiso 1 1 calc R U . . .
H18B H 0.7562 0.9307 0.1030 0.096 Uiso 1 1 calc R U . . .
H18C H 0.7442 1.0736 0.1340 0.096 Uiso 1 1 calc R U . . .
C19 C 0.6394(4) 0.9461(10) 0.1539(2) 0.0331(7) Uani 1 1 d . . . . .
C20 C 0.5860(3) 0.8568(10) 0.1475(2) 0.0288(17) Uani 1 1 d . . . . .
C21 C 0.5372(4) 0.8125(11) 0.1749(3) 0.0372(19) Uani 1 1 d . . . . .
H21A H 0.5515 0.8193 0.2019 0.056 Uiso 1 1 calc R U . . .
H21B H 0.5239 0.7004 0.1695 0.056 Uiso 1 1 calc R U . . .
H21C H 0.5043 0.8889 0.1714 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6567(4) 1.1118(13) 0.2488(3) 0.0520(7) Uani 1 1 d . . . . .
C23 C 0.7128(5) 1.1663(13) 0.2506(3) 0.0520(7) Uani 1 1 d . . . . .
H23 H 0.7375 1.1560 0.2284 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7347(5) 1.2357(14) 0.2838(3) 0.0520(7) Uani 1 1 d . . . . .
H24 H 0.7746 1.2695 0.2853 0.062 Uiso 1 1 calc R U . . .
C25 C 0.6961(5) 1.2558(14) 0.3158(3) 0.0520(7) Uani 1 1 d . . . . .
H25 H 0.7097 1.3063 0.3391 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6387(5) 1.2022(13) 0.3133(3) 0.0520(7) Uani 1 1 d . . . . .
H26 H 0.6127 1.2160 0.3347 0.062 Uiso 1 1 calc R U . . .
C27 C 0.6196(5) 1.1297(13) 0.2800(3) 0.0520(7) Uani 1 1 d . . . . .
H27 H 0.5802 1.0911 0.2783 0.062 Uiso 1 1 calc R U . . .
Ni2 Ni 0.76022(4) 0.69455(11) 0.42234(3) 0.0245(2) Uani 1 1 d D . . . .
O5 O 0.8217(2) 0.5094(7) 0.43640(17) 0.0336(13) Uani 1 1 d . . . . .
O6 O 0.7714(2) 0.4821(7) 0.38318(18) 0.0338(13) Uani 1 1 d . . . . .
O7 O 0.8336(3) 0.2896(8) 0.4004(2) 0.0508(18) Uani 1 1 d . . . . .
O8 O 0.7021(2) 0.5451(7) 0.45002(17) 0.0334(13) Uani 1 1 d G . . . .
H8A H 0.6641 0.5588 0.4507 0.050 Uiso 1 1 d DG U . . .
H8B H 0.7103 0.4958 0.4719 0.050 Uiso 1 1 d DG U . . .
N11 N 0.5321(3) 0.8415(10) 0.3381(2) 0.0445(6) Uani 1 1 d . . . . .
N12 N 0.5440(3) 0.9410(10) 0.3650(2) 0.0445(6) Uani 1 1 d . . . . .
N13 N 0.6745(3) 0.9795(7) 0.41890(19) 0.0244(13) Uani 1 1 d . . . . .
N14 N 0.6870(3) 0.8266(7) 0.4040(2) 0.0266(14) Uani 1 1 d . . . . .
N15 N 0.7811(3) 0.8400(8) 0.4723(2) 0.0285(14) Uani 1 1 d . . . . .
N16 N 0.8724(3) 0.8706(9) 0.4030(2) 0.0345(16) Uani 1 1 d . . . . .
N17 N 0.8197(3) 0.8159(8) 0.38823(19) 0.0282(15) Uani 1 1 d . . . . .
N18 N 0.8095(3) 0.4227(9) 0.4060(2) 0.0349(16) Uani 1 1 d . . . . .
N19 N 0.8759(3) 1.0155(10) 0.3008(2) 0.0445(6) Uani 1 1 d . . . . .
N20 N 0.9236(3) 1.0723(10) 0.2977(2) 0.0445(6) Uani 1 1 d . . . . .
C28 C 0.4339(4) 0.9772(14) 0.3340(3) 0.0527(7) Uani 1 1 d . . . . .
H28 H 0.4379 1.0215 0.3595 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3841(5) 1.0100(14) 0.3125(3) 0.0527(7) Uani 1 1 d . . . . .
H29 H 0.3539 1.0773 0.3232 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3777(5) 0.9435(14) 0.2746(3) 0.0527(7) Uani 1 1 d . . . . .
H30 H 0.3437 0.9663 0.2594 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4219(5) 0.8453(14) 0.2604(3) 0.0527(7) Uani 1 1 d . . . . .
H31 H 0.4180 0.7996 0.2350 0.063 Uiso 1 1 calc R U . . .
C32 C 0.4715(5) 0.8116(13) 0.2818(4) 0.0527(7) Uani 1 1 d . . . . .
H32 H 0.5010 0.7414 0.2714 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4784(5) 0.8800(14) 0.3186(3) 0.0527(7) Uani 1 1 d . . . . .
C34 C 0.5982(4) 0.9158(10) 0.3840(2) 0.0331(7) Uani 1 1 d . . . . .
C35 C 0.6218(3) 1.0339(10) 0.4080(2) 0.0281(17) Uani 1 1 d . . . . .
C36 C 0.5969(4) 1.1935(10) 0.4205(3) 0.0385(7) Uani 1 1 d . . . . .
H36A H 0.5967 1.1994 0.4491 0.058 Uiso 1 1 calc R U . . .
H36B H 0.5565 1.2038 0.4107 0.058 Uiso 1 1 calc R U . . .
H36C H 0.6210 1.2829 0.4100 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6403(3) 0.7857(10) 0.3822(2) 0.0284(17) Uani 1 1 d . . . . .
C38 C 0.6371(4) 0.6246(11) 0.3618(3) 0.0385(7) Uani 1 1 d . . . . .
H38A H 0.6019 0.5652 0.3705 0.058 Uiso 1 1 calc R U . . .
H38B H 0.6722 0.5599 0.3680 0.058 Uiso 1 1 calc R U . . .
H38C H 0.6350 0.6427 0.3336 0.058 Uiso 1 1 calc R U . . .
C39 C 0.7171(4) 1.0627(10) 0.4439(2) 0.0326(9) Uani 1 1 d . . . . .
H39A H 0.7006 1.1695 0.4522 0.039 Uiso 1 1 calc R U . . .
H39B H 0.7534 1.0848 0.4287 0.039 Uiso 1 1 calc R U . . .
C40 C 0.7330(4) 0.9619(10) 0.4800(2) 0.0326(9) Uani 1 1 d . . . . .
H40A H 0.7457 1.0372 0.5011 0.039 Uiso 1 1 calc R U . . .
H40B H 0.6975 0.9028 0.4892 0.039 Uiso 1 1 calc R U . . .
C41 C 0.7851(4) 0.7331(12) 0.5071(2) 0.0367(19) Uani 1 1 d . . . . .
H41A H 0.7475 0.6763 0.5110 0.055 Uiso 1 1 calc R U . . .
H41B H 0.7940 0.8002 0.5301 0.055 Uiso 1 1 calc R U . . .
H41C H 0.8165 0.6521 0.5033 0.055 Uiso 1 1 calc R U . . .
C42 C 0.8378(3) 0.9323(10) 0.4691(3) 0.0326(9) Uani 1 1 d . . . . .
H42A H 0.8541 0.9488 0.4956 0.039 Uiso 1 1 calc R U . . .
H42B H 0.8297 1.0419 0.4578 0.039 Uiso 1 1 calc R U . . .
C43 C 0.8840(4) 0.8472(11) 0.4441(3) 0.0326(9) Uani 1 1 d . . . . .
H43A H 0.9234 0.8918 0.4504 0.039 Uiso 1 1 calc R U . . .
H43B H 0.8842 0.7283 0.4501 0.039 Uiso 1 1 calc R U . . .
C44 C 0.9044(4) 0.9532(10) 0.3756(3) 0.0331(7) Uani 1 1 d . . . . .
C45 C 0.9623(4) 1.0289(12) 0.3838(3) 0.0385(7) Uani 1 1 d . . . . .
H45A H 0.9565 1.1395 0.3944 0.058 Uiso 1 1 calc R U . . .
H45B H 0.9852 1.0358 0.3596 0.058 Uiso 1 1 calc R U . . .
H45C H 0.9837 0.9617 0.4028 0.058 Uiso 1 1 calc R U . . .
C46 C 0.8692(4) 0.9497(10) 0.3410(2) 0.0331(7) Uani 1 1 d . . . . .
C47 C 0.8181(4) 0.8644(10) 0.3507(2) 0.0327(18) Uani 1 1 d . . . . .
C48 C 0.7687(4) 0.8218(11) 0.3237(3) 0.0385(7) Uani 1 1 d . . . . .
H48A H 0.7574 0.7069 0.3277 0.058 Uiso 1 1 calc R U . . .
H48B H 0.7814 0.8376 0.2966 0.058 Uiso 1 1 calc R U . . .
H48C H 0.7349 0.8930 0.3291 0.058 Uiso 1 1 calc R U . . .
C49 C 0.9287(5) 1.1371(14) 0.2567(3) 0.0527(7) Uani 1 1 d . . . . .
C50 C 0.9827(5) 1.1864(13) 0.2469(3) 0.0527(7) Uani 1 1 d . . . . .
H50 H 1.0139 1.1775 0.2652 0.063 Uiso 1 1 calc R U . . .
C51 C 0.9936(5) 1.2515(14) 0.2097(3) 0.0527(7) Uani 1 1 d . . . . .
H51 H 1.0325 1.2814 0.2024 0.063 Uiso 1 1 calc R U . . .
C52 C 0.9475(5) 1.2723(14) 0.1836(3) 0.0527(7) Uani 1 1 d . . . . .
H52 H 0.9555 1.3181 0.1587 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8920(5) 1.2299(14) 0.1924(3) 0.0527(7) Uani 1 1 d . . . . .
H53 H 0.8607 1.2483 0.1745 0.063 Uiso 1 1 calc R U . . .
C54 C 0.8815(5) 1.1552(13) 0.2300(3) 0.0527(7) Uani 1 1 d . . . . .
H54 H 0.8431 1.1184 0.2367 0.063 Uiso 1 1 calc R U . . .
O9 O 0.5821(3) 0.5575(10) 0.4527(2) 0.066(2) Uani 1 1 d . . . . .
O10 O 0.5966(3) 0.7851(11) 0.4816(2) 0.061(2) Uani 1 1 d . . . . .
O11 O 0.5114(2) 0.6632(7) 0.48774(18) 0.0357(13) Uani 1 1 d . . . . .
N21 N 0.5631(3) 0.6684(8) 0.4735(2) 0.0315(16) Uani 1 1 d . . . . .
O12 O 0.6421(3) 1.2087(10) 0.5209(2) 0.059(2) Uani 1 1 d . . . . .
O13 O 0.7242(2) 1.3407(7) 0.51256(18) 0.0348(13) Uani 1 1 d . . . . .
O14 O 0.6537(3) 1.4479(9) 0.5462(2) 0.059(2) Uani 1 1 d . . . . .
N22 N 0.6732(3) 1.3293(9) 0.5266(2) 0.0282(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.114(6) . ?
Ni1 O2 2.221(6) . ?
Ni1 O4 2.038(6) . ?
Ni1 N3 2.080(6) . ?
Ni1 N5 2.145(7) . ?
Ni1 N7 2.044(6) . ?
O1 N6 1.293(9) . ?
O2 N6 1.252(9) . ?
O3 N6 1.216(10) . ?
O4 H4A 0.8697 . ?
O4 H4B 0.8700 . ?
N1 N2 1.237(11) . ?
N1 C6 1.455(13) . ?
N2 C7 1.397(11) . ?
N3 N4 1.384(9) . ?
N3 C8 1.331(10) . ?
N4 C10 1.345(10) . ?
N4 C12 1.439(10) . ?
N5 C13 1.494(10) . ?
N5 C14 1.490(11) . ?
N5 C15 1.503(10) . ?
N7 N8 1.367(9) . ?
N7 C20 1.340(10) . ?
N8 C16 1.463(11) . ?
N8 C17 1.340(11) . ?
N9 N10 1.223(11) . ?
N9 C19 1.399(11) . ?
N10 C22 1.472(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(15) . ?
C1 C6 1.361(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(15) . ?
C7 C8 1.420(12) . ?
C7 C10 1.398(12) . ?
C8 C9 1.485(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.493(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.533(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.514(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.486(13) . ?
C17 C19 1.366(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.430(11) . ?
C20 C21 1.498(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.349(14) . ?
C22 C27 1.369(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.363(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.415(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.356(14) . ?
C27 H27 0.9500 . ?
Ni2 O5 2.111(6) . ?
Ni2 O6 2.205(6) . ?
Ni2 O8 2.031(6) . ?
Ni2 N14 2.078(6) . ?
Ni2 N15 2.136(7) . ?
Ni2 N17 2.042(7) . ?
O5 N18 1.290(9) . ?
O6 N18 1.262(9) . ?
O7 N18 1.228(9) . ?
O8 H8A 0.8701 . ?
O8 H8B 0.8712 . ?
N11 N12 1.258(11) . ?
N11 C33 1.426(13) . ?
N12 C34 1.406(11) . ?
N13 N14 1.376(9) . ?
N13 C35 1.331(10) . ?
N13 C39 1.458(10) . ?
N14 C37 1.339(10) . ?
N15 C40 1.500(10) . ?
N15 C41 1.480(11) . ?
N15 C42 1.496(10) . ?
N16 N17 1.374(10) . ?
N16 C43 1.445(11) . ?
N16 C44 1.365(11) . ?
N17 C47 1.347(11) . ?
N19 N20 1.183(10) . ?
N19 C46 1.487(12) . ?
N20 C49 1.505(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(14) . ?
C28 C33 1.387(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.415(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(17) . ?
C34 C35 1.376(12) . ?
C34 C37 1.429(12) . ?
C35 C36 1.481(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.489(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.521(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.481(12) . ?
C44 C46 1.428(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.392(12) . ?
C47 C48 1.494(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.332(15) . ?
C49 C54 1.418(15) . ?
C50 H50 0.9500 . ?
C50 C51 1.403(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.340(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.444(15) . ?
C54 H54 0.9500 . ?
O9 N21 1.228(10) . ?
O10 N21 1.248(10) . ?
O11 N21 1.272(9) . ?
O12 N22 1.226(10) . ?
O13 N22 1.256(9) . ?
O14 N22 1.258(10) . ?

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
O1 Ni1 O2 59.7(2) . . ?
O1 Ni1 N5 94.4(2) . . ?
O4 Ni1 O1 83.8(2) . . ?
O4 Ni1 O2 83.2(2) . . ?
O4 Ni1 N3 87.2(2) . . ?
O4 Ni1 N5 95.8(3) . . ?
O4 Ni1 N7 170.9(3) . . ?
N3 Ni1 O1 166.2(2) . . ?
N3 Ni1 O2 108.9(2) . . ?
N3 Ni1 N5 96.9(2) . . ?
N5 Ni1 O2 154.1(2) . . ?
N7 Ni1 O1 91.7(2) . . ?
N7 Ni1 O2 87.7(2) . . ?
N7 Ni1 N3 95.7(3) . . ?
N7 Ni1 N5 92.4(3) . . ?
N6 O1 Ni1 94.0(4) . . ?
N6 O2 Ni1 90.3(5) . . ?
Ni1 O4 H4A 117.2 . . ?
Ni1 O4 H4B 116.2 . . ?
H4A O4 H4B 104.5 . . ?
N2 N1 C6 112.0(8) . . ?
N1 N2 C7 114.3(8) . . ?
N4 N3 Ni1 121.0(5) . . ?
C8 N3 Ni1 131.7(5) . . ?
C8 N3 N4 106.7(6) . . ?
N3 N4 C12 121.2(6) . . ?
C10 N4 N3 111.0(6) . . ?
C10 N4 C12 127.8(7) . . ?
C13 N5 Ni1 110.9(4) . . ?
C13 N5 C15 107.9(6) . . ?
C14 N5 Ni1 108.8(5) . . ?
C14 N5 C13 106.9(6) . . ?
C14 N5 C15 107.7(6) . . ?
C15 N5 Ni1 114.3(5) . . ?
O2 N6 O1 116.0(6) . . ?
O3 N6 O1 120.5(8) . . ?
O3 N6 O2 123.5(8) . . ?
N8 N7 Ni1 121.2(5) . . ?
C20 N7 Ni1 132.5(5) . . ?
C20 N7 N8 106.3(6) . . ?
N7 N8 C16 118.5(7) . . ?
C17 N8 N7 112.6(7) . . ?
C17 N8 C16 128.6(8) . . ?
N10 N9 C19 114.5(8) . . ?
N9 N10 C22 113.1(8) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 120.0(11) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(11) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(10) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(10) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(10) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 N1 114.8(10) . . ?
C1 C6 C5 120.7(10) . . ?
C5 C6 N1 124.4(10) . . ?
N2 C7 C8 135.2(8) . . ?
N2 C7 C10 119.0(8) . . ?
C10 C7 C8 105.8(7) . . ?
N3 C8 C7 109.6(7) . . ?
N3 C8 C9 122.6(7) . . ?
C7 C8 C9 127.8(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C7 106.9(7) . . ?
N4 C10 C11 122.8(8) . . ?
C7 C10 C11 130.3(8) . . ?
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 . . ?
N4 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
N4 C12 C13 112.0(6) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
N5 C13 C12 112.5(6) . . ?
N5 C13 H13A 109.1 . . ?
N5 C13 H13B 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 108.9 . . ?
N5 C15 H15B 108.9 . . ?
N5 C15 C16 113.5(7) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N8 C16 C15 110.9(7) . . ?
N8 C16 H16A 109.5 . . ?
N8 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N8 C17 C18 124.8(9) . . ?
N8 C17 C19 105.7(7) . . ?
C19 C17 C18 129.5(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N9 C19 C20 132.8(8) . . ?
C17 C19 N9 119.4(8) . . ?
C17 C19 C20 107.7(7) . . ?
N7 C20 C19 107.7(7) . . ?
N7 C20 C21 121.5(7) . . ?
C19 C20 C21 130.8(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N10 124.9(9) . . ?
C23 C22 C27 120.6(10) . . ?
C27 C22 N10 114.4(9) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(10) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 121.0 . . ?
C23 C24 C25 118.0(10) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(10) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(11) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(10) . . ?
C26 C27 H27 119.8 . . ?
O5 Ni2 O6 60.1(2) . . ?
O5 Ni2 N15 93.8(2) . . ?
O8 Ni2 O5 84.0(2) . . ?
O8 Ni2 O6 83.6(2) . . ?
O8 Ni2 N14 86.1(2) . . ?
O8 Ni2 N15 95.9(3) . . ?
O8 Ni2 N17 171.0(3) . . ?
N14 Ni2 O5 165.5(2) . . ?
N14 Ni2 O6 108.3(2) . . ?
N14 Ni2 N15 97.6(3) . . ?
N15 Ni2 O6 153.9(2) . . ?
N17 Ni2 O5 92.3(3) . . ?
N17 Ni2 O6 87.5(2) . . ?
N17 Ni2 N14 96.0(3) . . ?
N17 Ni2 N15 92.5(3) . . ?
N18 O5 Ni2 93.7(4) . . ?
N18 O6 Ni2 90.2(4) . . ?
Ni2 O8 H8A 125.4 . . ?
Ni2 O8 H8B 122.6 . . ?
H8A O8 H8B 104.4 . . ?
N12 N11 C33 112.7(8) . . ?
N11 N12 C34 115.7(8) . . ?
N14 N13 C39 120.1(6) . . ?
C35 N13 N14 112.5(6) . . ?
C35 N13 C39 127.3(6) . . ?
N13 N14 Ni2 121.4(5) . . ?
C37 N14 Ni2 132.3(5) . . ?
C37 N14 N13 105.6(6) . . ?
C40 N15 Ni2 110.3(5) . . ?
C41 N15 Ni2 109.5(5) . . ?
C41 N15 C40 107.0(6) . . ?
C41 N15 C42 107.6(6) . . ?
C42 N15 Ni2 114.2(5) . . ?
C42 N15 C40 107.9(6) . . ?
N17 N16 C43 118.4(7) . . ?
C44 N16 N17 111.7(7) . . ?
C44 N16 C43 129.6(8) . . ?
N16 N17 Ni2 121.5(5) . . ?
C47 N17 Ni2 132.2(6) . . ?
C47 N17 N16 106.2(7) . . ?
O6 N18 O5 115.9(6) . . ?
O7 N18 O5 120.9(8) . . ?
O7 N18 O6 123.2(8) . . ?
N20 N19 C46 108.6(8) . . ?
N19 N20 C49 107.0(8) . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C33 120.5(11) . . ?
C33 C28 H28 119.7 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(11) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.8 . . ?
C31 C30 C29 118.4(10) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.7(11) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(11) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 N11 124.8(10) . . ?
C28 C33 C32 119.5(10) . . ?
C32 C33 N11 115.7(10) . . ?
N12 C34 C37 132.4(8) . . ?
C35 C34 N12 121.0(7) . . ?
C35 C34 C37 106.4(7) . . ?
N13 C35 C34 106.6(7) . . ?
N13 C35 C36 123.7(7) . . ?
C34 C35 C36 129.7(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N14 C37 C34 108.8(7) . . ?
N14 C37 C38 121.3(7) . . ?
C34 C37 C38 129.9(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 H39A 109.1 . . ?
N13 C39 H39B 109.1 . . ?
N13 C39 C40 112.5(7) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
N15 C40 C39 112.6(7) . . ?
N15 C40 H40A 109.1 . . ?
N15 C40 H40B 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
N15 C41 H41A 109.5 . . ?
N15 C41 H41B 109.5 . . ?
N15 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N15 C42 H42A 108.8 . . ?
N15 C42 H42B 108.8 . . ?
N15 C42 C43 114.0(7) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
N16 C43 C42 111.3(7) . . ?
N16 C43 H43A 109.4 . . ?
N16 C43 H43B 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
N16 C44 C45 123.2(8) . . ?
N16 C44 C46 105.2(7) . . ?
C46 C44 C45 131.5(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 N19 134.8(7) . . ?
C47 C46 N19 119.0(7) . . ?
C47 C46 C44 106.2(8) . . ?
N17 C47 C46 110.5(8) . . ?
N17 C47 C48 122.8(8) . . ?
C46 C47 C48 126.5(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N20 114.3(9) . . ?
C50 C49 C54 120.1(10) . . ?
C54 C49 N20 125.5(9) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.3(11) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 119.9(10) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.2(11) . . ?
C53 C52 H52 118.9 . . ?
C52 C53 H53 121.2 . . ?
C52 C53 C54 117.7(10) . . ?
C54 C53 H53 121.2 . . ?
C49 C54 C53 119.6(10) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
O9 N21 O10 118.4(8) . . ?
O9 N21 O11 121.4(7) . . ?
O10 N21 O11 120.1(7) . . ?
O12 N22 O13 122.0(7) . . ?
O12 N22 O14 119.8(7) . . ?
O13 N22 O14 118.2(7) . . ?

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 O1 N6 O2 -0.7(7) . . . . ?
Ni1 O1 N6 O3 178.3(7) . . . . ?
Ni1 O2 N6 O1 0.7(6) . . . . ?
Ni1 O2 N6 O3 -178.3(7) . . . . ?
Ni1 N3 N4 C10 171.3(5) . . . . ?
Ni1 N3 N4 C12 -9.1(9) . . . . ?
Ni1 N3 C8 C7 -171.1(6) . . . . ?
Ni1 N3 C8 C9 6.9(12) . . . . ?
Ni1 N5 C13 C12 51.7(7) . . . . ?
Ni1 N5 C15 C16 29.9(9) . . . . ?
Ni1 N7 N8 C16 2.4(10) . . . . ?
Ni1 N7 N8 C17 176.7(6) . . . . ?
Ni1 N7 C20 C19 -176.1(6) . . . . ?
Ni1 N7 C20 C21 5.5(12) . . . . ?
N1 N2 C7 C8 9.7(15) . . . . ?
N1 N2 C7 C10 -170.0(8) . . . . ?
N2 N1 C6 C1 -161.5(9) . . . . ?
N2 N1 C6 C5 16.6(14) . . . . ?
N2 C7 C8 N3 -178.6(9) . . . . ?
N2 C7 C8 C9 3.6(17) . . . . ?
N2 C7 C10 N4 178.3(7) . . . . ?
N2 C7 C10 C11 -1.3(14) . . . . ?
N3 N4 C10 C7 1.3(9) . . . . ?
N3 N4 C10 C11 -179.1(7) . . . . ?
N3 N4 C12 C13 58.0(9) . . . . ?
N4 N3 C8 C7 -0.3(9) . . . . ?
N4 N3 C8 C9 177.6(8) . . . . ?
N4 C12 C13 N5 -84.6(8) . . . . ?
N5 C15 C16 N8 -78.7(9) . . . . ?
N7 N8 C16 C15 60.6(10) . . . . ?
N7 N8 C17 C18 180.0(9) . . . . ?
N7 N8 C17 C19 0.3(10) . . . . ?
N8 N7 C20 C19 1.6(9) . . . . ?
N8 N7 C20 C21 -176.9(7) . . . . ?
N8 C17 C19 N9 178.6(8) . . . . ?
N8 C17 C19 C20 0.7(10) . . . . ?
N9 N10 C22 C23 -1.7(15) . . . . ?
N9 N10 C22 C27 177.8(10) . . . . ?
N9 C19 C20 N7 -179.0(9) . . . . ?
N9 C19 C20 C21 -0.7(16) . . . . ?
N10 N9 C19 C17 172.6(8) . . . . ?
N10 N9 C19 C20 -10.1(14) . . . . ?
N10 C22 C23 C24 -178.4(10) . . . . ?
N10 C22 C27 C26 -179.7(10) . . . . ?
C1 C2 C3 C4 0.9(16) . . . . ?
C2 C1 C6 N1 178.0(9) . . . . ?
C2 C1 C6 C5 -0.2(16) . . . . ?
C2 C3 C4 C5 -3.3(15) . . . . ?
C3 C4 C5 C6 3.9(15) . . . . ?
C4 C5 C6 N1 179.8(9) . . . . ?
C4 C5 C6 C1 -2.2(16) . . . . ?
C6 N1 N2 C7 178.0(8) . . . . ?
C6 C1 C2 C3 0.8(16) . . . . ?
C8 N3 N4 C10 -0.6(9) . . . . ?
C8 N3 N4 C12 178.9(7) . . . . ?
C8 C7 C10 N4 -1.4(9) . . . . ?
C8 C7 C10 C11 179.0(9) . . . . ?
C10 N4 C12 C13 -122.6(8) . . . . ?
C10 C7 C8 N3 1.1(10) . . . . ?
C10 C7 C8 C9 -176.7(8) . . . . ?
C12 N4 C10 C7 -178.2(8) . . . . ?
C12 N4 C10 C11 1.4(13) . . . . ?
C13 N5 C15 C16 153.7(7) . . . . ?
C14 N5 C13 C12 170.2(7) . . . . ?
C14 N5 C15 C16 -91.2(8) . . . . ?
C15 N5 C13 C12 -74.3(8) . . . . ?
C16 N8 C17 C18 -6.3(15) . . . . ?
C16 N8 C17 C19 174.0(8) . . . . ?
C17 N8 C16 C15 -112.7(9) . . . . ?
C17 C19 C20 N7 -1.5(10) . . . . ?
C17 C19 C20 C21 176.8(9) . . . . ?
C18 C17 C19 N9 -1.0(15) . . . . ?
C18 C17 C19 C20 -179.0(10) . . . . ?
C19 N9 N10 C22 179.8(8) . . . . ?
C20 N7 N8 C16 -175.6(7) . . . . ?
C20 N7 N8 C17 -1.3(9) . . . . ?
C22 C23 C24 C25 -2.7(17) . . . . ?
C23 C22 C27 C26 -0.2(17) . . . . ?
C23 C24 C25 C26 1.6(18) . . . . ?
C24 C25 C26 C27 0.3(18) . . . . ?
C25 C26 C27 C22 -1.0(17) . . . . ?
C27 C22 C23 C24 2.1(17) . . . . ?
Ni2 O5 N18 O6 1.5(7) . . . . ?
Ni2 O5 N18 O7 -177.6(7) . . . . ?
Ni2 O6 N18 O5 -1.5(6) . . . . ?
Ni2 O6 N18 O7 177.6(7) . . . . ?
Ni2 N14 C37 C34 170.4(6) . . . . ?
Ni2 N14 C37 C38 -7.9(12) . . . . ?
Ni2 N15 C40 C39 -51.6(7) . . . . ?
Ni2 N15 C42 C43 -30.4(9) . . . . ?
Ni2 N17 C47 C46 177.7(6) . . . . ?
Ni2 N17 C47 C48 -5.2(12) . . . . ?
N11 N12 C34 C35 166.4(8) . . . . ?
N11 N12 C34 C37 -9.0(14) . . . . ?
N12 N11 C33 C28 -20.4(15) . . . . ?
N12 N11 C33 C32 160.3(9) . . . . ?
N12 C34 C35 N13 -175.1(8) . . . . ?
N12 C34 C35 C36 4.4(14) . . . . ?
N12 C34 C37 N14 175.3(9) . . . . ?
N12 C34 C37 C38 -6.6(16) . . . . ?
N13 N14 C37 C34 -0.4(8) . . . . ?
N13 N14 C37 C38 -178.6(7) . . . . ?
N13 C39 C40 N15 84.9(8) . . . . ?
N14 N13 C35 C34 -1.7(9) . . . . ?
N14 N13 C35 C36 178.8(7) . . . . ?
N14 N13 C39 C40 -57.8(9) . . . . ?
N15 C42 C43 N16 78.7(9) . . . . ?
N16 N17 C47 C46 0.0(9) . . . . ?
N16 N17 C47 C48 177.1(7) . . . . ?
N16 C44 C46 N19 179.3(9) . . . . ?
N16 C44 C46 C47 0.2(9) . . . . ?
N17 N16 C43 C42 -59.3(10) . . . . ?
N17 N16 C44 C45 178.4(7) . . . . ?
N17 N16 C44 C46 -0.2(9) . . . . ?
N19 N20 C49 C50 -171.8(10) . . . . ?
N19 N20 C49 C54 11.3(14) . . . . ?
N19 C46 C47 N17 -179.4(7) . . . . ?
N19 C46 C47 C48 3.7(13) . . . . ?
N20 N19 C46 C44 6.2(14) . . . . ?
N20 N19 C46 C47 -174.8(8) . . . . ?
N20 C49 C50 C51 -179.2(9) . . . . ?
N20 C49 C54 C53 175.7(10) . . . . ?
C28 C29 C30 C31 0.7(16) . . . . ?
C29 C28 C33 N11 178.7(10) . . . . ?
C29 C28 C33 C32 -2.0(16) . . . . ?
C29 C30 C31 C32 -0.3(16) . . . . ?
C30 C31 C32 C33 -1.3(17) . . . . ?
C31 C32 C33 N11 -178.2(10) . . . . ?
C31 C32 C33 C28 2.4(16) . . . . ?
C33 N11 N12 C34 -176.5(8) . . . . ?
C33 C28 C29 C30 0.4(16) . . . . ?
C35 N13 N14 Ni2 -170.7(5) . . . . ?
C35 N13 N14 C37 1.3(8) . . . . ?
C35 N13 C39 C40 121.7(8) . . . . ?
C35 C34 C37 N14 -0.6(9) . . . . ?
C35 C34 C37 C38 177.5(8) . . . . ?
C37 C34 C35 N13 1.3(9) . . . . ?
C37 C34 C35 C36 -179.2(8) . . . . ?
C39 N13 N14 Ni2 8.8(9) . . . . ?
C39 N13 N14 C37 -179.2(7) . . . . ?
C39 N13 C35 C34 178.9(8) . . . . ?
C39 N13 C35 C36 -0.7(13) . . . . ?
C40 N15 C42 C43 -153.5(7) . . . . ?
C41 N15 C40 C39 -170.7(7) . . . . ?
C41 N15 C42 C43 91.3(8) . . . . ?
C42 N15 C40 C39 73.8(8) . . . . ?
C43 N16 N17 Ni2 -2.9(10) . . . . ?
C43 N16 N17 C47 175.1(7) . . . . ?
C43 N16 C44 C45 4.2(14) . . . . ?
C43 N16 C44 C46 -174.4(8) . . . . ?
C44 N16 N17 Ni2 -177.9(5) . . . . ?
C44 N16 N17 C47 0.2(9) . . . . ?
C44 N16 C43 C42 114.6(9) . . . . ?
C44 C46 C47 N17 -0.1(9) . . . . ?
C44 C46 C47 C48 -177.1(8) . . . . ?
C45 C44 C46 N19 0.8(16) . . . . ?
C45 C44 C46 C47 -178.3(9) . . . . ?
C46 N19 N20 C49 179.9(7) . . . . ?
C49 C50 C51 C52 3.2(17) . . . . ?
C50 C49 C54 C53 -1.0(17) . . . . ?
C50 C51 C52 C53 -1.0(17) . . . . ?
C51 C52 C53 C54 -2.1(17) . . . . ?
C52 C53 C54 C49 3.1(16) . . . . ?
C54 C49 C50 C51 -2.1(17) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.859
####################################################################### 
# 
# 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_L3-Co
_database_code_depnum_ccdc_archive 'CCDC 2149921'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2020-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Cl Co N10, F6 P, 3(C2 H3 N)'
_chemical_formula_sum            'C38 H45 Cl Co F6 N13 P'
_chemical_formula_weight         923.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N10 Co1 Cl1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.3989(3)
_cell_length_b                   13.9625(3)
_cell_length_c                   13.9899(3)
_cell_angle_alpha                71.644(2)
_cell_angle_beta                 79.391(2)
_cell_angle_gamma                62.288(2)
_cell_volume                     2196.95(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10679
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      24.9380
_cell_measurement_theta_min      2.8640
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31024
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.699
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00  30.00  624
  2  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00-150.00  624
  3  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00-150.00  624
  4  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00 150.00  624
  5  ω    -69.00  60.00   0.30   20.00    --   29.89  54.00 -60.00  430
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0592941000
_diffrn_orient_matrix_UB_12      0.0211147000
_diffrn_orient_matrix_UB_13      0.0092089000
_diffrn_orient_matrix_UB_21      -0.0075261000
_diffrn_orient_matrix_UB_22      0.0175919000
_diffrn_orient_matrix_UB_23      -0.0526347000
_diffrn_orient_matrix_UB_31      0.0032068000
_diffrn_orient_matrix_UB_32      -0.0527557000
_diffrn_orient_matrix_UB_33      0.0020231000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6382
_reflns_number_total             7763
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.047
_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)+(0.0928P)²+4.1523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1807
_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
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C16(H16), C17(H17), C18(H18),
 C19(H19), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C26(H26A,H26B,
 H26C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45499(4) 0.67950(4) 0.74044(3) 0.02561(16) Uani 1 1 d . . . . .
Cl1 Cl 0.49426(9) 0.49870(8) 0.82543(7) 0.0416(3) Uani 1 1 d . . . . .
N1 N 0.7155(3) 0.4835(3) 0.3581(3) 0.0512(9) Uani 1 1 d . . . . .
N2 N 0.7272(3) 0.4796(3) 0.4457(3) 0.0460(8) Uani 1 1 d . . . . .
N3 N 0.5284(3) 0.6357(3) 0.6122(2) 0.0366(7) Uani 1 1 d . . . . .
N4 N 0.4623(3) 0.6680(3) 0.5328(2) 0.0352(7) Uani 1 1 d . . . . .
N5 N 0.3550(3) 0.8461(3) 0.6557(2) 0.0349(7) Uani 1 1 d . . . . .
N6 N 0.3475(3) 0.7394(3) 0.8508(2) 0.0364(7) Uani 1 1 d . . . . .
N7 N 0.5918(3) 0.8166(3) 0.7234(2) 0.0396(7) Uani 1 1 d . . . . .
N8 N 0.5886(3) 0.7173(3) 0.7767(2) 0.0373(7) Uani 1 1 d . . . . .
N9 N 0.7760(3) 0.7507(3) 0.9081(3) 0.0517(9) Uani 1 1 d . . . . .
N10 N 0.8138(3) 0.6666(3) 0.9790(3) 0.0519(9) Uani 1 1 d . . . . .
C1 C 0.9003(5) 0.3156(5) 0.3662(4) 0.0730(16) Uani 1 1 d . . . . .
H1 H 0.9072 0.3079 0.4349 0.088 Uiso 1 1 calc R U . . .
C2 C 0.9821(5) 0.2389(6) 0.3173(5) 0.0864(19) Uani 1 1 d . . . . .
H2 H 1.0452 0.1784 0.3529 0.104 Uiso 1 1 calc R U . . .
C3 C 0.9736(5) 0.2487(5) 0.2181(4) 0.0687(14) Uani 1 1 d . . . . .
H3 H 1.0313 0.1965 0.1848 0.082 Uiso 1 1 calc R U . . .
C4 C 0.8821(5) 0.3339(5) 0.1679(4) 0.0619(13) Uani 1 1 d . . . . .
H4 H 0.8753 0.3407 0.0994 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7991(4) 0.4104(5) 0.2157(4) 0.0580(12) Uani 1 1 d . . . . .
H5 H 0.7346 0.4686 0.1804 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8088(4) 0.4033(4) 0.3147(3) 0.0500(10) Uani 1 1 d . . . . .
C7 C 0.6309(3) 0.5529(3) 0.4905(3) 0.0363(8) Uani 1 1 d . . . . .
C8 C 0.6313(3) 0.5645(3) 0.5871(3) 0.0380(8) Uani 1 1 d . . . . .
C9 C 0.7269(4) 0.5081(4) 0.6555(3) 0.0500(11) Uani 1 1 d . . . . .
H9A H 0.7556 0.5614 0.6544 0.075 Uiso 1 1 calc R U . . .
H9B H 0.7873 0.4443 0.6329 0.075 Uiso 1 1 calc R U . . .
H9C H 0.7007 0.4814 0.7243 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5217(3) 0.6202(3) 0.4579(3) 0.0367(8) Uani 1 1 d . . . . .
C11 C 0.4693(4) 0.6449(4) 0.3623(3) 0.0464(10) Uani 1 1 d . . . . .
H11A H 0.3900 0.6587 0.3766 0.070 Uiso 1 1 calc R U . . .
H11B H 0.5097 0.5807 0.3332 0.070 Uiso 1 1 calc R U . . .
H11C H 0.4737 0.7114 0.3144 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3467(3) 0.7520(3) 0.5350(3) 0.0396(9) Uani 1 1 d . . . . .
H12A H 0.3032 0.7222 0.5911 0.048 Uiso 1 1 calc R U . . .
H12B H 0.3119 0.7701 0.4712 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3422(3) 0.8577(3) 0.5488(3) 0.0379(8) Uani 1 1 d . . . . .
H13A H 0.4032 0.8739 0.5063 0.045 Uiso 1 1 calc R U . . .
H13B H 0.2692 0.9218 0.5261 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2424(3) 0.8770(3) 0.7092(3) 0.0405(9) Uani 1 1 d . . . . .
H14A H 0.2010 0.8438 0.6890 0.049 Uiso 1 1 calc R U . . .
H14B H 0.1981 0.9595 0.6902 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2553(3) 0.8353(3) 0.8207(3) 0.0381(8) Uani 1 1 d . . . . .
C16 C 0.1774(4) 0.8895(4) 0.8890(3) 0.0485(10) Uani 1 1 d . . . . .
H16 H 0.1131 0.9579 0.8660 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1951(4) 0.8423(4) 0.9903(3) 0.0526(11) Uani 1 1 d . . . . .
H17 H 0.1433 0.8783 1.0383 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2882(4) 0.7427(4) 1.0214(3) 0.0489(10) Uani 1 1 d . . . . .
H18 H 0.3007 0.7084 1.0913 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3632(4) 0.6928(3) 0.9507(3) 0.0411(9) Uani 1 1 d . . . . .
H19 H 0.4276 0.6240 0.9726 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3986(4) 0.9258(3) 0.6597(3) 0.0407(9) Uani 1 1 d . . . . .
H20A H 0.3822 0.9377 0.7281 0.049 Uiso 1 1 calc R U . . .
H20B H 0.3579 0.9991 0.6115 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5251(4) 0.8848(3) 0.6348(3) 0.0412(9) Uani 1 1 d . . . . .
H21A H 0.5474 0.8401 0.5853 0.049 Uiso 1 1 calc R U . . .
H21B H 0.5416 0.9504 0.6032 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6597(4) 0.8387(4) 0.7642(3) 0.0447(10) Uani 1 1 d . . . . .
C23 C 0.6792(5) 0.9412(5) 0.7230(4) 0.0692(15) Uani 1 1 d . . . . .
H23A H 0.7103 0.9449 0.6535 0.104 Uiso 1 1 calc R U . . .
H23B H 0.7327 0.9383 0.7644 0.104 Uiso 1 1 calc R U . . .
H23C H 0.6076 1.0079 0.7240 0.104 Uiso 1 1 calc R U . . .
C24 C 0.7029(4) 0.7496(4) 0.8479(3) 0.0433(9) Uani 1 1 d . . . . .
C25 C 0.6569(3) 0.6750(3) 0.8531(3) 0.0384(9) Uani 1 1 d . . . . .
C26 C 0.6753(4) 0.5666(4) 0.9282(3) 0.0493(10) Uani 1 1 d . . . . .
H26A H 0.6404 0.5804 0.9935 0.074 Uiso 1 1 calc R U . . .
H26B H 0.7565 0.5189 0.9350 0.074 Uiso 1 1 calc R U . . .
H26C H 0.6413 0.5291 0.9057 0.074 Uiso 1 1 calc R U . . .
C27 C 0.8877(4) 0.6732(4) 1.0379(3) 0.0520(11) Uani 1 1 d . . . . .
C28 C 0.8943(4) 0.7711(5) 1.0327(4) 0.0574(12) Uani 1 1 d . . . . .
H28 H 0.8491 0.8398 0.9877 0.069 Uiso 1 1 calc R U . . .
C29 C 0.9671(5) 0.7683(5) 1.0935(4) 0.0669(14) Uani 1 1 d . . . . .
H29 H 0.9722 0.8349 1.0900 0.080 Uiso 1 1 calc R U . . .
C30 C 1.0320(4) 0.6684(5) 1.1590(4) 0.0687(15) Uani 1 1 d . . . . .
H30 H 1.0819 0.6663 1.2007 0.082 Uiso 1 1 calc R U . . .
C31 C 1.0248(5) 0.5729(5) 1.1640(4) 0.0667(14) Uani 1 1 d . . . . .
H31 H 1.0697 0.5044 1.2093 0.080 Uiso 1 1 calc R U . . .
C32 C 0.9526(4) 0.5748(5) 1.1035(4) 0.0598(12) Uani 1 1 d . . . . .
H32 H 0.9480 0.5077 1.1075 0.072 Uiso 1 1 calc R U . . .
P1 P 0.88085(12) 0.11997(11) 0.71006(10) 0.0577(3) Uani 1 1 d . . . . .
F1 F 0.7951(6) 0.1004(5) 0.6752(6) 0.207(4) Uani 1 1 d . . . . .
F2 F 0.8560(5) 0.2220(4) 0.6161(3) 0.1174(15) Uani 1 1 d . . . . .
F3 F 0.7978(7) 0.2081(5) 0.7647(4) 0.217(4) Uani 1 1 d . . . . .
F4 F 0.9703(7) 0.1372(5) 0.7481(6) 0.210(4) Uani 1 1 d . . . . .
F5 F 0.8967(6) 0.0229(4) 0.8099(4) 0.150(2) Uani 1 1 d . . . . .
F6 F 0.9759(5) 0.0372(7) 0.6601(6) 0.217(4) Uani 1 1 d . . . . .
N11 N 0.5809(5) 0.8350(4) 0.3833(4) 0.0850(16) Uani 1 1 d . . . . .
C33 C 0.6444(6) 0.7978(5) 0.3259(5) 0.0837(19) Uani 1 1 d . . . . .
C34 C 0.7200(9) 0.7485(9) 0.2488(8) 0.162(5) Uani 1 1 d . . . . .
H34A H 0.7084 0.8063 0.1846 0.243 Uiso 1 1 calc R U . . .
H34B H 0.7047 0.6890 0.2418 0.243 Uiso 1 1 calc R U . . .
H34C H 0.7982 0.7169 0.2676 0.243 Uiso 1 1 calc R U . . .
N12 N 0.2085(9) 1.1769(11) 0.4817(9) 0.196(5) Uani 1 1 d . . . . .
C35 C 0.1426(9) 1.2502(12) 0.5145(9) 0.148(4) Uani 1 1 d . . . . .
C36 C 0.0511(13) 1.3465(15) 0.5485(13) 0.247(9) Uani 1 1 d . . . . .
H36A H -0.0073 1.3893 0.4985 0.371 Uiso 1 1 calc R U . . .
H36B H 0.0819 1.3949 0.5560 0.371 Uiso 1 1 calc R U . . .
H36C H 0.0180 1.3189 0.6134 0.371 Uiso 1 1 calc R U . . .
N13 N 0.4111(7) 0.9726(7) 0.9011(6) 0.113(2) Uani 1 1 d . . . . .
C37 C 0.4314(8) 0.9168(8) 0.9795(6) 0.103(2) Uani 1 1 d . . . . .
C38 C 0.4608(12) 0.8446(11) 1.0802(7) 0.179(6) Uani 1 1 d . . . . .
H38A H 0.4892 0.7663 1.0793 0.268 Uiso 1 1 calc R U . . .
H38B H 0.3938 0.8643 1.1259 0.268 Uiso 1 1 calc R U . . .
H38C H 0.5193 0.8543 1.1036 0.268 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2732(10) . ?
Co1 N3 2.011(3) . ?
Co1 N5 2.135(3) . ?
Co1 N6 2.008(3) . ?
Co1 N8 2.263(3) . ?
N1 N2 1.245(5) . ?
N1 C6 1.426(6) . ?
N2 C7 1.408(5) . ?
N3 N4 1.378(4) . ?
N3 C8 1.334(5) . ?
N4 C10 1.347(5) . ?
N4 C12 1.446(5) . ?
N5 C13 1.486(5) . ?
N5 C14 1.485(5) . ?
N5 C20 1.497(5) . ?
N6 C15 1.339(5) . ?
N6 C19 1.353(5) . ?
N7 N8 1.369(4) . ?
N7 C21 1.455(5) . ?
N7 C22 1.345(5) . ?
N8 C25 1.337(5) . ?
N9 N10 1.231(5) . ?
N9 C24 1.413(5) . ?
N10 C27 1.450(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(8) . ?
C1 C6 1.376(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(7) . ?
C7 C8 1.412(5) . ?
C7 C10 1.389(6) . ?
C8 C9 1.489(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.494(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.522(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.496(5) . ?
C15 C16 1.388(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(6) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.525(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.491(6) . ?
C22 C24 1.384(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.416(6) . ?
C25 C26 1.484(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.389(7) . ?
C27 C32 1.369(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(7) . ?
C32 H32 0.9500 . ?
P1 F1 1.489(5) . ?
P1 F2 1.552(4) . ?
P1 F3 1.531(5) . ?
P1 F4 1.536(5) . ?
P1 F5 1.576(5) . ?
P1 F6 1.503(5) . ?
N11 C33 1.114(7) . ?
C33 C34 1.442(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N12 C35 1.160(13) . ?
C35 C36 1.480(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N13 C37 1.121(9) . ?
C37 C38 1.449(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 Cl1 91.73(9) . . ?
N3 Co1 N5 90.34(12) . . ?
N3 Co1 N8 97.99(12) . . ?
N5 Co1 Cl1 156.12(9) . . ?
N5 Co1 N8 96.02(12) . . ?
N6 Co1 Cl1 92.76(9) . . ?
N6 Co1 N3 166.22(13) . . ?
N6 Co1 N5 80.36(12) . . ?
N6 Co1 N8 93.10(12) . . ?
N8 Co1 Cl1 107.23(9) . . ?
N2 N1 C6 115.2(4) . . ?
N1 N2 C7 114.6(4) . . ?
N4 N3 Co1 119.3(2) . . ?
C8 N3 Co1 133.9(3) . . ?
C8 N3 N4 106.0(3) . . ?
N3 N4 C12 119.0(3) . . ?
C10 N4 N3 111.9(3) . . ?
C10 N4 C12 128.9(3) . . ?
C13 N5 Co1 115.1(2) . . ?
C13 N5 C20 109.2(3) . . ?
C14 N5 Co1 104.0(2) . . ?
C14 N5 C13 108.8(3) . . ?
C14 N5 C20 108.0(3) . . ?
C20 N5 Co1 111.3(2) . . ?
C15 N6 Co1 115.9(3) . . ?
C15 N6 C19 118.8(3) . . ?
C19 N6 Co1 125.3(3) . . ?
N8 N7 C21 120.0(3) . . ?
C22 N7 N8 112.0(3) . . ?
C22 N7 C21 128.0(3) . . ?
N7 N8 Co1 118.0(2) . . ?
C25 N8 Co1 134.5(3) . . ?
C25 N8 N7 106.1(3) . . ?
N10 N9 C24 114.9(4) . . ?
N9 N10 C27 112.1(4) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C6 C1 C2 119.5(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 N1 125.0(4) . . ?
C1 C6 C5 119.0(4) . . ?
C5 C6 N1 115.7(4) . . ?
N2 C7 C8 122.2(3) . . ?
C10 C7 N2 130.9(3) . . ?
C10 C7 C8 106.8(3) . . ?
N3 C8 C7 109.4(3) . . ?
N3 C8 C9 122.4(3) . . ?
C7 C8 C9 128.2(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C7 105.9(3) . . ?
N4 C10 C11 121.9(4) . . ?
C7 C10 C11 132.2(4) . . ?
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 . . ?
N4 C12 H12A 109.6 . . ?
N4 C12 H12B 109.6 . . ?
N4 C12 C13 110.3(3) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N5 C13 C12 111.7(3) . . ?
N5 C13 H13A 109.3 . . ?
N5 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
N5 C14 H14A 109.6 . . ?
N5 C14 H14B 109.6 . . ?
N5 C14 C15 110.1(3) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N6 C15 C14 114.8(3) . . ?
N6 C15 C16 121.9(4) . . ?
C16 C15 C14 123.3(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
N6 C19 C18 121.6(4) . . ?
N6 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
N5 C20 H20A 108.9 . . ?
N5 C20 H20B 108.9 . . ?
N5 C20 C21 113.2(3) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
N7 C21 C20 112.5(3) . . ?
N7 C21 H21A 109.1 . . ?
N7 C21 H21B 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N7 C22 C23 124.1(4) . . ?
N7 C22 C24 106.1(4) . . ?
C24 C22 C23 129.8(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 C25 134.3(4) . . ?
C22 C24 N9 119.0(4) . . ?
C22 C24 C25 106.7(3) . . ?
N8 C25 C24 109.1(3) . . ?
N8 C25 C26 122.0(4) . . ?
C24 C25 C26 128.9(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N10 124.5(5) . . ?
C32 C27 N10 115.8(4) . . ?
C32 C27 C28 119.7(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 120.0(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
F1 P1 F2 87.1(3) . . ?
F1 P1 F3 96.6(5) . . ?
F1 P1 F4 178.5(3) . . ?
F1 P1 F5 92.1(3) . . ?
F1 P1 F6 92.0(5) . . ?
F2 P1 F5 175.1(3) . . ?
F3 P1 F2 84.0(3) . . ?
F3 P1 F4 83.8(5) . . ?
F3 P1 F5 91.3(3) . . ?
F4 P1 F2 94.4(3) . . ?
F4 P1 F5 86.5(4) . . ?
F6 P1 F2 95.7(4) . . ?
F6 P1 F3 171.3(5) . . ?
F6 P1 F4 87.6(5) . . ?
F6 P1 F5 89.2(4) . . ?
N11 C33 C34 175.5(10) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N12 C35 C36 174.4(14) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N13 C37 C38 178.4(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 N4 C10 -172.0(2) . . . . ?
Co1 N3 N4 C12 13.3(4) . . . . ?
Co1 N3 C8 C7 169.9(3) . . . . ?
Co1 N3 C8 C9 -9.2(6) . . . . ?
Co1 N5 C13 C12 30.1(4) . . . . ?
Co1 N5 C14 C15 40.4(3) . . . . ?
Co1 N5 C20 C21 50.0(4) . . . . ?
Co1 N6 C15 C14 5.1(4) . . . . ?
Co1 N6 C15 C16 -176.1(3) . . . . ?
Co1 N6 C19 C18 176.4(3) . . . . ?
Co1 N8 C25 C24 -165.4(3) . . . . ?
Co1 N8 C25 C26 14.1(6) . . . . ?
N1 N2 C7 C8 -176.0(4) . . . . ?
N1 N2 C7 C10 7.8(6) . . . . ?
N2 N1 C6 C1 9.1(7) . . . . ?
N2 N1 C6 C5 -177.0(4) . . . . ?
N2 C7 C8 N3 -177.6(3) . . . . ?
N2 C7 C8 C9 1.5(7) . . . . ?
N2 C7 C10 N4 176.6(4) . . . . ?
N2 C7 C10 C11 -4.7(7) . . . . ?
N3 N4 C10 C7 0.7(4) . . . . ?
N3 N4 C10 C11 -178.2(3) . . . . ?
N3 N4 C12 C13 55.3(4) . . . . ?
N4 N3 C8 C7 0.9(4) . . . . ?
N4 N3 C8 C9 -178.2(4) . . . . ?
N4 C12 C13 N5 -79.2(4) . . . . ?
N5 C14 C15 N6 -32.3(5) . . . . ?
N5 C14 C15 C16 148.9(4) . . . . ?
N5 C20 C21 N7 -89.0(4) . . . . ?
N6 C15 C16 C17 -0.8(7) . . . . ?
N7 N8 C25 C24 0.5(4) . . . . ?
N7 N8 C25 C26 180.0(4) . . . . ?
N7 C22 C24 N9 -178.6(4) . . . . ?
N7 C22 C24 C25 0.2(5) . . . . ?
N8 N7 C21 C20 62.7(5) . . . . ?
N8 N7 C22 C23 -179.6(4) . . . . ?
N8 N7 C22 C24 0.1(5) . . . . ?
N9 N10 C27 C28 15.2(6) . . . . ?
N9 N10 C27 C32 -166.0(4) . . . . ?
N9 C24 C25 N8 178.1(4) . . . . ?
N9 C24 C25 C26 -1.3(8) . . . . ?
N10 N9 C24 C22 -177.6(4) . . . . ?
N10 N9 C24 C25 4.0(7) . . . . ?
N10 C27 C28 C29 179.2(5) . . . . ?
N10 C27 C32 C31 -179.2(5) . . . . ?
C1 C2 C3 C4 -1.5(11) . . . . ?
C2 C1 C6 N1 175.8(6) . . . . ?
C2 C1 C6 C5 2.1(9) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
C4 C5 C6 N1 -177.1(4) . . . . ?
C4 C5 C6 C1 -2.9(8) . . . . ?
C6 N1 N2 C7 -175.0(4) . . . . ?
C6 C1 C2 C3 0.0(11) . . . . ?
C8 N3 N4 C10 -1.1(4) . . . . ?
C8 N3 N4 C12 -175.8(3) . . . . ?
C8 C7 C10 N4 -0.1(4) . . . . ?
C8 C7 C10 C11 178.6(4) . . . . ?
C10 N4 C12 C13 -118.4(4) . . . . ?
C10 C7 C8 N3 -0.5(4) . . . . ?
C10 C7 C8 C9 178.5(4) . . . . ?
C12 N4 C10 C7 174.8(4) . . . . ?
C12 N4 C10 C11 -4.1(6) . . . . ?
C13 N5 C14 C15 163.6(3) . . . . ?
C13 N5 C20 C21 -78.2(4) . . . . ?
C14 N5 C13 C12 -86.2(4) . . . . ?
C14 N5 C20 C21 163.6(3) . . . . ?
C14 C15 C16 C17 177.8(4) . . . . ?
C15 N6 C19 C18 -1.3(6) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 C17 C18 C19 1.2(7) . . . . ?
C17 C18 C19 N6 -0.1(7) . . . . ?
C19 N6 C15 C14 -176.9(4) . . . . ?
C19 N6 C15 C16 1.8(6) . . . . ?
C20 N5 C13 C12 156.1(3) . . . . ?
C20 N5 C14 C15 -78.0(4) . . . . ?
C21 N7 N8 Co1 -11.0(4) . . . . ?
C21 N7 N8 C25 -179.6(3) . . . . ?
C21 N7 C22 C23 -0.4(7) . . . . ?
C21 N7 C22 C24 179.2(4) . . . . ?
C22 N7 N8 Co1 168.3(3) . . . . ?
C22 N7 N8 C25 -0.3(4) . . . . ?
C22 N7 C21 C20 -116.4(4) . . . . ?
C22 C24 C25 N8 -0.4(5) . . . . ?
C22 C24 C25 C26 -179.9(4) . . . . ?
C23 C22 C24 N9 1.0(8) . . . . ?
C23 C22 C24 C25 179.8(5) . . . . ?
C24 N9 N10 C27 -179.7(4) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C27 C32 C31 -0.3(8) . . . . ?
C28 C29 C30 C31 0.1(9) . . . . ?
C29 C30 C31 C32 0.1(9) . . . . ?
C30 C31 C32 C27 0.0(8) . . . . ?
C32 C27 C28 C29 0.5(8) . . . . ?


_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.882
####################################################################### 
# 
# 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_L2-Co
_database_code_depnum_ccdc_archive 'CCDC 2149918'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H35 Co N10 O4, N O3'
_chemical_formula_sum            'C27 H35 Co N11 O7'
_chemical_formula_weight         684.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H30 N10 Co1'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   22.7175(6)
_cell_length_b                   8.1843(2)
_cell_length_c                   34.2222(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6362.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13438
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      24.3870
_cell_measurement_theta_min      2.6190
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            57727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         2.530
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30    9.00    --   29.89  54.00  -9.00  624
  2  ω    -69.00 118.20   0.30    9.00    --   29.89  54.00-120.00  624
  3  ω    -69.00 118.20   0.30    9.00    --   29.89  54.00 -90.00  624
  4  ω    -50.00 -23.90   0.30    9.00    --   29.89  54.00-120.00   87
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0040147000
_diffrn_orient_matrix_UB_12      -0.0185334000
_diffrn_orient_matrix_UB_13      -0.0372498000
_diffrn_orient_matrix_UB_21      -0.0249275000
_diffrn_orient_matrix_UB_22      -0.0033796000
_diffrn_orient_matrix_UB_23      0.0502022000
_diffrn_orient_matrix_UB_31      -0.0183575000
_diffrn_orient_matrix_UB_32      0.0086370000
_diffrn_orient_matrix_UB_33      -0.0600592000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9644
_reflns_number_total             11258
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.075
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 4077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.498(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11258
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0739
_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)+(0.1208P)²+18.0671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2079
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Co01-H4a \\sim Co01-H4b
 with sigma of 0.02
 Co02-H14d \\sim Co02-H14e
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N9) \\sim Ueq, Uanis(N8) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C22) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) =
Uanis(C22) = Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(C24) = Uanis(C23)
Uanis(C50) = Uanis(C51) = Uanis(C52) = Uanis(C53) = Uanis(C54) = Uanis(C49) =
Uanis(C33) = Uanis(C32) = Uanis(C31) = Uanis(C30) = Uanis(C29) = Uanis(C28)
Uanis(N1A) = Uanis(N1B) = Uanis(N2A) = Uanis(N2B)
4. Others
 Fixed Sof: N1A(0.5) N1B(0.5) N2A(0.5) N2B(0.5)
5.a Free rotating group:
 O4(H4a,H4b), O14(H14d,H14e)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C13(H13a,H13b), C15(H15a,H15b), C16(H16a,H16b), C39(H39a,
 H39b), C40(H40a,H40b), C42(H42a,H42b), C43(H43a,H43b)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54)
5.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C14(H14a,H14b,H14c), C18(H18a,H18b,
 H18c), C21(H21a,H21b,H21c), C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C41(H41a,
 H41b,H41c), C45(H45a,H45b,H45c), C48(H48a,H48b,H48c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.75907(5) 0.69183(13) 0.57927(3) 0.0243(3) Uani 1 1 d D . . . .
O1 O 0.8208(3) 0.5016(8) 0.5640(2) 0.0345(15) Uani 1 1 d . . . . .
O2 O 0.7739(3) 0.4713(9) 0.6180(2) 0.0387(16) Uani 1 1 d . . . . .
O3 O 0.8352(4) 0.2817(10) 0.5995(3) 0.054(2) Uani 1 1 d . . . . .
O4 O 0.7006(3) 0.5403(8) 0.5517(2) 0.0352(15) Uani 1 1 d G . . . .
H4A H 0.6643 0.5651 0.5505 0.053 Uiso 1 1 d DG U . . .
H4B H 0.7084 0.5016 0.5292 0.053 Uiso 1 1 d DG U . . .
N1A N 0.9039(9) 1.021(2) 0.6887(6) 0.035(2) Uani 0.5 1 d . . P . .
N1B N 0.8761(9) 1.014(2) 0.6986(7) 0.035(2) Uani 0.5 1 d . . P . .
N2A N 0.8688(8) 1.036(2) 0.7187(6) 0.035(2) Uani 0.5 1 d . . P . .
N2B N 0.9248(8) 1.071(2) 0.7047(5) 0.035(2) Uani 0.5 1 d . . P . .
N3 N 0.8208(3) 0.8132(9) 0.6130(2) 0.0288(17) Uani 1 1 d . . . . .
N4 N 0.8730(3) 0.8678(10) 0.5974(2) 0.0313(17) Uani 1 1 d . . . . .
N5 N 0.7803(3) 0.8411(10) 0.5280(2) 0.0301(17) Uani 1 1 d . . . . .
N6 N 0.6741(3) 0.9804(8) 0.5820(2) 0.0250(15) Uani 1 1 d . . . . .
N7 N 0.6860(3) 0.8293(8) 0.5978(2) 0.0268(16) Uani 1 1 d . . . . .
N8 N 0.5429(4) 0.9445(10) 0.6356(2) 0.0339(18) Uani 1 1 d . U . . .
N9 N 0.5303(4) 0.8475(10) 0.6626(2) 0.0349(18) Uani 1 1 d . U . . .
N10 N 0.8102(4) 0.4155(10) 0.5940(2) 0.0361(19) Uani 1 1 d . . . . .
C1 C 0.9124(6) 1.1258(17) 0.7484(4) 0.0579(9) Uani 1 1 d . . . . .
C2 C 0.9682(6) 1.1613(16) 0.7547(4) 0.0579(9) Uani 1 1 d . . . . .
H2 H 0.9963 1.1368 0.7350 0.069 Uiso 1 1 calc R U . . .
C3 C 0.9871(6) 1.2318(17) 0.7885(4) 0.0579(9) Uani 1 1 d . . . . .
H3 H 1.0276 1.2559 0.7923 0.069 Uiso 1 1 calc R U . . .
C4 C 0.9450(6) 1.2689(17) 0.8180(4) 0.0579(9) Uani 1 1 d . . . . .
H4 H 0.9567 1.3177 0.8420 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8881(6) 1.2325(17) 0.8110(4) 0.0579(9) Uani 1 1 d . . . . .
H5 H 0.8587 1.2572 0.8298 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8730(6) 1.1572(16) 0.7753(4) 0.0579(9) Uani 1 1 d . . . . .
H6 H 0.8330 1.1284 0.7706 0.069 Uiso 1 1 calc R U . . .
C7 C 0.8721(5) 0.9473(12) 0.6587(3) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.9056(4) 0.9516(13) 0.6242(3) 0.038(2) Uani 1 1 d . . . . .
C9 C 0.9632(5) 1.0278(16) 0.6151(4) 0.056(3) Uani 1 1 d . . . . .
H9A H 0.9829 0.9652 0.5945 0.084 Uiso 1 1 calc R U . . .
H9B H 0.9878 1.0284 0.6386 0.084 Uiso 1 1 calc R U . . .
H9C H 0.9570 1.1403 0.6062 0.084 Uiso 1 1 calc R U . . .
C10 C 0.8206(5) 0.8634(13) 0.6507(3) 0.036(2) Uani 1 1 d . . . . .
C11 C 0.7723(5) 0.8160(13) 0.6778(3) 0.040(2) Uani 1 1 d . . . . .
H11A H 0.7412 0.8988 0.6770 0.059 Uiso 1 1 calc R U . . .
H11B H 0.7878 0.8080 0.7045 0.059 Uiso 1 1 calc R U . . .
H11C H 0.7561 0.7101 0.6699 0.059 Uiso 1 1 calc R U . . .
C12 C 0.8841(4) 0.8445(13) 0.5560(3) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.8835 0.7263 0.5498 0.042 Uiso 1 1 calc R U . . .
H12B H 0.9236 0.8874 0.5494 0.042 Uiso 1 1 calc R U . . .
C13 C 0.8378(4) 0.9319(12) 0.5315(3) 0.033(2) Uani 1 1 d . . . . .
H13A H 0.8301 1.0404 0.5433 0.039 Uiso 1 1 calc R U . . .
H13B H 0.8539 0.9502 0.5050 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7846(5) 0.7375(13) 0.4932(3) 0.036(2) Uani 1 1 d . . . . .
H14A H 0.8156 0.6559 0.4970 0.054 Uiso 1 1 calc R U . . .
H14B H 0.7940 0.8053 0.4704 0.054 Uiso 1 1 calc R U . . .
H14C H 0.7469 0.6821 0.4888 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7330(4) 0.9638(11) 0.5210(3) 0.031(2) Uani 1 1 d . . . . .
H15A H 0.6975 0.9066 0.5113 0.037 Uiso 1 1 calc R U . . .
H15B H 0.7462 1.0398 0.5002 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7165(4) 1.0637(12) 0.5575(3) 0.032(2) Uani 1 1 d . . . . .
H16A H 0.7525 1.0856 0.5729 0.038 Uiso 1 1 calc R U . . .
H16B H 0.7000 1.1702 0.5492 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6213(4) 1.0351(12) 0.5924(3) 0.0287(19) Uani 1 1 d . . . . .
C18 C 0.5959(4) 1.1949(12) 0.5795(3) 0.037(2) Uani 1 1 d . . . . .
H18A H 0.6180 1.2846 0.5915 0.055 Uiso 1 1 calc R U . . .
H18B H 0.5546 1.2013 0.5875 0.055 Uiso 1 1 calc R U . . .
H18C H 0.5986 1.2033 0.5510 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5969(4) 0.9182(11) 0.6169(3) 0.0278(19) Uani 1 1 d . . . . .
C20 C 0.6388(4) 0.7894(12) 0.6195(3) 0.030(2) Uani 1 1 d . . . . .
C21 C 0.6363(4) 0.6308(13) 0.6402(3) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.6690 0.5616 0.6316 0.054 Uiso 1 1 calc R U . . .
H21B H 0.5989 0.5764 0.6343 0.054 Uiso 1 1 calc R U . . .
H21C H 0.6393 0.6493 0.6684 0.054 Uiso 1 1 calc R U . . .
C22 C 0.4768(6) 0.8848(17) 0.6824(4) 0.0579(9) Uani 1 1 d . U . . .
C23 C 0.4320(6) 0.9851(17) 0.6671(4) 0.0579(9) Uani 1 1 d . . . . .
H23 H 0.4360 1.0300 0.6417 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3830(6) 1.0182(17) 0.6888(4) 0.0579(9) Uani 1 1 d . . . . .
H24 H 0.3532 1.0875 0.6786 0.069 Uiso 1 1 calc R U . . .
C25 C 0.3764(6) 0.9502(17) 0.7261(4) 0.0579(9) Uani 1 1 d . . . . .
H25 H 0.3422 0.9712 0.7413 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4206(6) 0.8528(17) 0.7402(4) 0.0579(9) Uani 1 1 d . . . . .
H26 H 0.4169 0.8101 0.7659 0.069 Uiso 1 1 calc R U . . .
C27 C 0.4694(6) 0.8142(16) 0.7192(4) 0.0579(9) Uani 1 1 d . . . . .
H27 H 0.4978 0.7405 0.7293 0.069 Uiso 1 1 calc R U . . .
Co02 Co 0.47641(5) 0.31356(13) 0.42294(3) 0.0242(3) Uani 1 1 d D . . . .
O11 O 0.4610(3) 0.5370(9) 0.3837(2) 0.0375(15) Uani 1 1 d . . . . .
O12 O 0.4146(3) 0.5035(9) 0.4386(2) 0.0371(16) Uani 1 1 d . . . . .
O13 O 0.3994(4) 0.7215(10) 0.4035(3) 0.055(2) Uani 1 1 d . . . . .
O14 O 0.5354(3) 0.4652(9) 0.4500(2) 0.0360(15) Uani 1 1 d G . . . .
H14D H 0.5724 0.4505 0.4496 0.054 Uiso 1 1 d DG U . . .
H14E H 0.5287 0.5093 0.4720 0.054 Uiso 1 1 d DG U . . .
N13 N 0.7029(4) 0.1567(11) 0.3381(2) 0.0377(19) Uani 1 1 d . . . . .
N14 N 0.6900(4) 0.0562(10) 0.3641(2) 0.0351(18) Uani 1 1 d . . . . .
N15 N 0.5486(3) 0.1740(8) 0.4035(2) 0.0251(16) Uani 1 1 d . . . . .
N16 N 0.5603(3) 0.0196(9) 0.4191(2) 0.0268(15) Uani 1 1 d . . . . .
N17 N 0.4553(3) 0.1608(9) 0.4737(2) 0.0265(16) Uani 1 1 d . . . . .
N18 N 0.3623(4) 0.1367(11) 0.4054(2) 0.0348(18) Uani 1 1 d . . . . .
N19 N 0.4138(3) 0.1922(9) 0.3895(2) 0.0278(17) Uani 1 1 d . . . . .
N20 N 0.3394(5) -0.0274(12) 0.3122(3) 0.049(2) Uani 1 1 d . . . . .
N21 N 0.3738(5) -0.0357(13) 0.2852(3) 0.054(3) Uani 1 1 d . . . . .
N22 N 0.4240(3) 0.5925(10) 0.4079(2) 0.0330(17) Uani 1 1 d . . . . .
C28 C 0.7997(5) 0.0101(16) 0.3337(4) 0.0510(8) Uani 1 1 d . . . . .
H28 H 0.7938 -0.0419 0.3582 0.061 Uiso 1 1 calc R U . . .
C29 C 0.8505(6) -0.0208(16) 0.3125(4) 0.0510(8) Uani 1 1 d . U . . .
H29 H 0.8796 -0.0930 0.3225 0.061 Uiso 1 1 calc R U . . .
C30 C 0.8586(6) 0.0559(16) 0.2759(4) 0.0510(8) Uani 1 1 d . . . . .
H30 H 0.8929 0.0334 0.2609 0.061 Uiso 1 1 calc R U . . .
C31 C 0.8169(5) 0.1630(15) 0.2620(4) 0.0510(8) Uani 1 1 d . . . . .
H31 H 0.8227 0.2157 0.2375 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7663(6) 0.1942(15) 0.2838(4) 0.0510(8) Uani 1 1 d . . . . .
H32 H 0.7376 0.2688 0.2743 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7578(5) 0.1165(16) 0.3193(4) 0.0510(8) Uani 1 1 d . . . . .
C34 C 0.6356(4) 0.0823(12) 0.3824(3) 0.031(2) Uani 1 1 d . . . . .
C35 C 0.6128(4) -0.0369(11) 0.4070(3) 0.030(2) Uani 1 1 d . . . . .
C36 C 0.6364(5) -0.1976(12) 0.4195(3) 0.038(2) Uani 1 1 d . . . . .
H36A H 0.6365 -0.2036 0.4481 0.056 Uiso 1 1 calc R U . . .
H36B H 0.6766 -0.2105 0.4096 0.056 Uiso 1 1 calc R U . . .
H36C H 0.6115 -0.2850 0.4089 0.056 Uiso 1 1 calc R U . . .
C37 C 0.5947(4) 0.2104(12) 0.3817(3) 0.0287(19) Uani 1 1 d . . . . .
C38 C 0.5988(4) 0.3727(11) 0.3608(3) 0.031(2) Uani 1 1 d . . . . .
H38A H 0.5977 0.3547 0.3325 0.047 Uiso 1 1 calc R U . . .
H38B H 0.6357 0.4269 0.3679 0.047 Uiso 1 1 calc R U . . .
H38C H 0.5655 0.4419 0.3685 0.047 Uiso 1 1 calc R U . . .
C39 C 0.5171(4) -0.0608(11) 0.4440(3) 0.030(2) Uani 1 1 d . . . . .
H39A H 0.5323 -0.1695 0.4517 0.036 Uiso 1 1 calc R U . . .
H39B H 0.4804 -0.0777 0.4290 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5035(4) 0.0390(11) 0.4807(3) 0.0285(19) Uani 1 1 d . . . . .
H40A H 0.4916 -0.0359 0.5020 0.034 Uiso 1 1 calc R U . . .
H40B H 0.5395 0.0972 0.4891 0.034 Uiso 1 1 calc R U . . .
C41 C 0.4540(5) 0.2689(13) 0.5088(3) 0.035(2) Uani 1 1 d . . . . .
H41A H 0.4931 0.3164 0.5129 0.052 Uiso 1 1 calc R U . . .
H41B H 0.4428 0.2047 0.5318 0.052 Uiso 1 1 calc R U . . .
H41C H 0.4253 0.3567 0.5047 0.052 Uiso 1 1 calc R U . . .
C42 C 0.3979(4) 0.0734(12) 0.4715(3) 0.034(2) Uani 1 1 d . . . . .
H42A H 0.3824 0.0586 0.4983 0.041 Uiso 1 1 calc R U . . .
H42B H 0.4045 -0.0363 0.4602 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3527(4) 0.1621(13) 0.4473(3) 0.034(2) Uani 1 1 d . . . . .
H43A H 0.3129 0.1226 0.4544 0.041 Uiso 1 1 calc R U . . .
H43B H 0.3545 0.2805 0.4532 0.041 Uiso 1 1 calc R U . . .
C44 C 0.3308(4) 0.0517(12) 0.3798(3) 0.036(2) Uani 1 1 d . . . . .
C45 C 0.2723(5) -0.0248(17) 0.3884(4) 0.053(3) Uani 1 1 d . . . . .
H45A H 0.2771 -0.1098 0.4083 0.079 Uiso 1 1 calc R U . . .
H45B H 0.2564 -0.0735 0.3644 0.079 Uiso 1 1 calc R U . . .
H45C H 0.2451 0.0590 0.3980 0.079 Uiso 1 1 calc R U . . .
C46 C 0.3613(4) 0.0509(12) 0.3449(3) 0.036(2) Uani 1 1 d . . . . .
C47 C 0.4136(4) 0.1419(12) 0.3522(3) 0.0279(19) Uani 1 1 d . . . . .
C48 C 0.4637(5) 0.1866(13) 0.3248(3) 0.037(2) Uani 1 1 d . . . . .
H48A H 0.4814 0.2899 0.3333 0.056 Uiso 1 1 calc R U . . .
H48B H 0.4484 0.1987 0.2982 0.056 Uiso 1 1 calc R U . . .
H48C H 0.4935 0.1002 0.3253 0.056 Uiso 1 1 calc R U . . .
C49 C 0.3499(5) -0.1149(15) 0.2499(3) 0.0510(8) Uani 1 1 d . . . . .
C50 C 0.3894(5) -0.1440(15) 0.2198(3) 0.0510(8) Uani 1 1 d . . . . .
H50 H 0.4296 -0.1142 0.2226 0.061 Uiso 1 1 calc R U . . .
C51 C 0.3700(6) -0.2162(16) 0.1859(4) 0.0510(8) Uani 1 1 d . . . . .
H51 H 0.3967 -0.2379 0.1652 0.061 Uiso 1 1 calc R U . . .
C52 C 0.3117(5) -0.2565(16) 0.1824(4) 0.0510(8) Uani 1 1 d . . . . .
H52 H 0.2990 -0.3103 0.1593 0.061 Uiso 1 1 calc R U . . .
C53 C 0.2718(5) -0.2231(16) 0.2103(4) 0.0510(8) Uani 1 1 d . . . . .
H53 H 0.2310 -0.2415 0.2058 0.061 Uiso 1 1 calc R U . . .
C54 C 0.2923(5) -0.1582(15) 0.2474(4) 0.0510(8) Uani 1 1 d . . . . .
H54 H 0.2664 -0.1465 0.2690 0.061 Uiso 1 1 calc R U . . .
O5 O 0.7230(3) 0.3424(9) 0.4885(2) 0.0365(15) Uani 1 1 d . . . . .
O6 O 0.6538(4) 0.4471(11) 0.4532(3) 0.059(2) Uani 1 1 d . . . . .
O7 O 0.6416(4) 0.2107(11) 0.4803(3) 0.057(2) Uani 1 1 d . . . . .
N11 N 0.6724(3) 0.3305(10) 0.4741(2) 0.0283(17) Uani 1 1 d . . . . .
O8 O 0.5966(4) 0.7878(12) 0.5200(3) 0.058(2) Uani 1 1 d . . . . .
O9 O 0.5821(4) 0.5586(11) 0.5485(3) 0.061(2) Uani 1 1 d . . . . .
O10 O 0.5117(3) 0.6610(8) 0.5133(2) 0.0349(15) Uani 1 1 d . . . . .
N12 N 0.5635(4) 0.6689(9) 0.5274(2) 0.0297(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O1 2.160(7) . ?
Co01 O2 2.265(7) . ?
Co01 O4 2.048(7) . ?
Co01 N3 2.071(8) . ?
Co01 N5 2.191(8) . ?
Co01 N7 2.103(8) . ?
O1 N10 1.267(11) . ?
O2 N10 1.251(11) . ?
O3 N10 1.248(11) . ?
O4 H4A 0.8495 . ?
O4 H4B 0.8507 . ?
N1A N1B 0.72(2) . ?
N1A N2A 1.31(3) . ?
N1A N2B 0.84(2) . ?
N1A C7 1.39(2) . ?
N1B N2A 0.73(2) . ?
N1B N2B 1.22(3) . ?
N1B C7 1.47(3) . ?
N2A N2B 1.39(3) . ?
N2A C1 1.60(2) . ?
N2B C1 1.59(2) . ?
N3 N4 1.374(11) . ?
N3 C10 1.356(13) . ?
N4 C8 1.362(13) . ?
N4 C12 1.453(12) . ?
N5 C13 1.509(12) . ?
N5 C14 1.467(12) . ?
N5 C15 1.490(12) . ?
N6 N7 1.376(10) . ?
N6 C16 1.447(11) . ?
N6 C17 1.329(11) . ?
N7 C20 1.345(12) . ?
N8 N9 1.251(12) . ?
N8 C19 1.401(12) . ?
N9 C22 1.424(15) . ?
C1 C2 1.317(18) . ?
C1 C6 1.310(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.348(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(16) . ?
C7 C10 1.384(15) . ?
C8 C9 1.484(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.487(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.522(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.541(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.496(13) . ?
C17 C19 1.387(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.423(13) . ?
C20 C21 1.480(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.409(18) . ?
C22 C27 1.39(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.359(19) . ?
C27 H27 0.9500 . ?
Co02 O11 2.296(7) . ?
Co02 O12 2.161(7) . ?
Co02 O14 2.048(7) . ?
Co02 N15 2.107(7) . ?
Co02 N17 2.193(7) . ?
Co02 N19 2.079(8) . ?
O11 N22 1.265(11) . ?
O12 N22 1.295(11) . ?
O13 N22 1.204(11) . ?
O14 H14D 0.8496 . ?
O14 H14E 0.8493 . ?
N13 N14 1.245(12) . ?
N13 C33 1.442(15) . ?
N14 C34 1.403(12) . ?
N15 N16 1.397(10) . ?
N15 C37 1.319(12) . ?
N16 C35 1.346(12) . ?
N16 C39 1.454(11) . ?
N17 C40 1.500(11) . ?
N17 C41 1.492(12) . ?
N17 C42 1.488(12) . ?
N18 N19 1.366(11) . ?
N18 C43 1.466(12) . ?
N18 C44 1.329(13) . ?
N19 C47 1.342(12) . ?
N20 N21 1.213(15) . ?
N20 C46 1.382(14) . ?
N21 C49 1.474(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(17) . ?
C28 C33 1.382(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.412(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(18) . ?
C34 C35 1.389(14) . ?
C34 C37 1.401(13) . ?
C35 C36 1.483(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.511(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.531(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.506(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.499(14) . ?
C44 C46 1.380(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.425(13) . ?
C47 C48 1.517(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.385(17) . ?
C49 C54 1.360(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.344(17) . ?
C53 H53 0.9500 . ?
C53 C54 1.453(17) . ?
C54 H54 0.9500 . ?
O5 N11 1.256(10) . ?
O6 N11 1.265(11) . ?
O7 N11 1.223(12) . ?
O8 N12 1.255(12) . ?
O9 N12 1.231(11) . ?
O10 N12 1.274(10) . ?

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
O1 Co01 O2 58.0(2) . . ?
O1 Co01 N5 93.8(3) . . ?
O4 Co01 O1 82.7(3) . . ?
O4 Co01 O2 83.3(3) . . ?
O4 Co01 N3 170.7(3) . . ?
O4 Co01 N5 96.4(3) . . ?
O4 Co01 N7 87.1(3) . . ?
N3 Co01 O1 92.3(3) . . ?
N3 Co01 O2 87.4(3) . . ?
N3 Co01 N5 91.7(3) . . ?
N3 Co01 N7 96.4(3) . . ?
N5 Co01 O2 151.7(3) . . ?
N7 Co01 O1 166.2(3) . . ?
N7 Co01 O2 111.6(3) . . ?
N7 Co01 N5 96.7(3) . . ?
N10 O1 Co01 94.7(5) . . ?
N10 O2 Co01 90.2(5) . . ?
Co01 O4 H4A 120.4 . . ?
Co01 O4 H4B 120.4 . . ?
H4A O4 H4B 104.4 . . ?
N1B N1A N2A 26(3) . . ?
N1B N1A N2B 103(4) . . ?
N1B N1A C7 82(3) . . ?
N2A N1A C7 107.8(18) . . ?
N2B N1A N2A 77(2) . . ?
N2B N1A C7 173(3) . . ?
N1A N1B N2A 129(5) . . ?
N1A N1B N2B 42(2) . . ?
N1A N1B C7 69(3) . . ?
N2A N1B N2B 87(3) . . ?
N2A N1B C7 162(3) . . ?
N2B N1B C7 111.0(19) . . ?
N1A N2A N2B 36.0(10) . . ?
N1A N2A C1 99.6(14) . . ?
N1B N2A N1A 25(2) . . ?
N1B N2A N2B 61(2) . . ?
N1B N2A C1 125(3) . . ?
N2B N2A C1 63.7(11) . . ?
N1A N2B N1B 35.0(19) . . ?
N1A N2B N2A 67(2) . . ?
N1A N2B C1 131(2) . . ?
N1B N2B N2A 31.8(11) . . ?
N1B N2B C1 96.3(16) . . ?
N2A N2B C1 64.5(12) . . ?
N4 N3 Co01 121.6(6) . . ?
C10 N3 Co01 132.3(7) . . ?
C10 N3 N4 106.0(8) . . ?
N3 N4 C12 119.0(8) . . ?
C8 N4 N3 111.8(8) . . ?
C8 N4 C12 128.9(9) . . ?
C13 N5 Co01 113.7(6) . . ?
C14 N5 Co01 110.1(6) . . ?
C14 N5 C13 107.0(8) . . ?
C14 N5 C15 107.8(8) . . ?
C15 N5 Co01 110.3(5) . . ?
C15 N5 C13 107.8(7) . . ?
N7 N6 C16 121.3(7) . . ?
C17 N6 N7 112.0(7) . . ?
C17 N6 C16 126.7(8) . . ?
N6 N7 Co01 121.2(6) . . ?
C20 N7 Co01 131.7(6) . . ?
C20 N7 N6 106.2(7) . . ?
N9 N8 C19 116.1(8) . . ?
N8 N9 C22 114.2(9) . . ?
O2 N10 O1 117.1(8) . . ?
O3 N10 O1 121.6(9) . . ?
O3 N10 O2 121.3(9) . . ?
N2B C1 N2A 51.8(10) . . ?
C2 C1 N2A 143.4(13) . . ?
C2 C1 N2B 92.7(12) . . ?
C6 C1 N2A 96.4(12) . . ?
C6 C1 N2B 147.0(14) . . ?
C6 C1 C2 120.0(13) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.4(13) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(13) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(13) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(13) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 121.7(13) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
N1A C7 N1B 28.9(9) . . ?
N1A C7 C8 109.1(12) . . ?
C8 C7 N1B 137.5(12) . . ?
C10 C7 N1A 143.0(13) . . ?
C10 C7 N1B 114.7(12) . . ?
C10 C7 C8 107.8(9) . . ?
N4 C8 C7 105.0(9) . . ?
N4 C8 C9 123.4(10) . . ?
C7 C8 C9 131.6(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C7 109.5(9) . . ?
N3 C10 C11 121.2(9) . . ?
C7 C10 C11 129.1(10) . . ?
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 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 C13 110.8(8) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N5 C13 C12 114.2(8) . . ?
N5 C13 H13A 108.7 . . ?
N5 C13 H13B 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 108.8 . . ?
N5 C15 H15B 108.8 . . ?
N5 C15 C16 113.7(8) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
N6 C16 C15 112.5(8) . . ?
N6 C16 H16A 109.1 . . ?
N6 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N6 C17 C18 124.2(8) . . ?
N6 C17 C19 106.9(8) . . ?
C19 C17 C18 128.9(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 C20 132.1(8) . . ?
C17 C19 N8 121.3(8) . . ?
C17 C19 C20 106.4(8) . . ?
N7 C20 C19 108.6(8) . . ?
N7 C20 C21 120.6(9) . . ?
C19 C20 C21 130.9(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N9 124.3(12) . . ?
C27 C22 N9 116.4(12) . . ?
C27 C22 C23 119.3(13) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(13) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(13) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.3(13) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 118.5 . . ?
C27 C26 C25 123.1(14) . . ?
C27 C26 H26 118.5 . . ?
C22 C27 H27 120.6 . . ?
C26 C27 C22 118.8(13) . . ?
C26 C27 H27 120.6 . . ?
O12 Co02 O11 58.2(3) . . ?
O12 Co02 N17 94.1(3) . . ?
O14 Co02 O11 83.2(3) . . ?
O14 Co02 O12 83.0(3) . . ?
O14 Co02 N15 87.8(3) . . ?
O14 Co02 N17 97.5(3) . . ?
O14 Co02 N19 170.6(3) . . ?
N15 Co02 O11 111.5(3) . . ?
N15 Co02 O12 166.8(3) . . ?
N15 Co02 N17 96.4(3) . . ?
N17 Co02 O11 152.1(3) . . ?
N19 Co02 O11 87.4(3) . . ?
N19 Co02 O12 92.0(3) . . ?
N19 Co02 N15 95.8(3) . . ?
N19 Co02 N17 90.8(3) . . ?
N22 O11 Co02 90.2(5) . . ?
N22 O12 Co02 95.6(5) . . ?
Co02 O14 H14D 123.8 . . ?
Co02 O14 H14E 122.8 . . ?
H14D O14 H14E 104.5 . . ?
N14 N13 C33 111.7(9) . . ?
N13 N14 C34 115.1(8) . . ?
N16 N15 Co02 121.1(5) . . ?
C37 N15 Co02 132.3(6) . . ?
C37 N15 N16 105.7(7) . . ?
N15 N16 C39 120.3(7) . . ?
C35 N16 N15 111.1(7) . . ?
C35 N16 C39 128.5(8) . . ?
C40 N17 Co02 110.2(5) . . ?
C41 N17 Co02 107.7(6) . . ?
C41 N17 C40 106.2(7) . . ?
C42 N17 Co02 115.2(6) . . ?
C42 N17 C40 109.1(7) . . ?
C42 N17 C41 108.0(7) . . ?
N19 N18 C43 118.1(8) . . ?
C44 N18 N19 111.8(8) . . ?
C44 N18 C43 129.7(9) . . ?
N18 N19 Co02 121.7(6) . . ?
C47 N19 Co02 132.2(6) . . ?
C47 N19 N18 106.0(7) . . ?
N21 N20 C46 114.3(10) . . ?
N20 N21 C49 114.4(10) . . ?
O11 N22 O12 116.0(8) . . ?
O13 N22 O11 122.9(9) . . ?
O13 N22 O12 121.1(9) . . ?
C29 C28 H28 119.9 . . ?
C33 C28 H28 119.9 . . ?
C33 C28 C29 120.2(12) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(12) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(12) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(12) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(12) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 N13 125.5(11) . . ?
C28 C33 C32 120.4(12) . . ?
C32 C33 N13 114.1(11) . . ?
C35 C34 N14 119.5(9) . . ?
C35 C34 C37 106.7(8) . . ?
C37 C34 N14 133.8(9) . . ?
N16 C35 C34 106.1(8) . . ?
N16 C35 C36 122.4(9) . . ?
C34 C35 C36 131.5(9) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N15 C37 C34 110.3(8) . . ?
N15 C37 C38 121.0(8) . . ?
C34 C37 C38 128.7(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N16 C39 H39A 109.2 . . ?
N16 C39 H39B 109.2 . . ?
N16 C39 C40 112.0(7) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
N17 C40 C39 111.8(7) . . ?
N17 C40 H40A 109.3 . . ?
N17 C40 H40B 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
N17 C41 H41A 109.5 . . ?
N17 C41 H41B 109.5 . . ?
N17 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N17 C42 H42A 108.9 . . ?
N17 C42 H42B 108.9 . . ?
N17 C42 C43 113.2(8) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
N18 C43 C42 111.5(8) . . ?
N18 C43 H43A 109.3 . . ?
N18 C43 H43B 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
N18 C44 C45 124.6(10) . . ?
N18 C44 C46 107.7(9) . . ?
C46 C44 C45 127.7(10) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N20 C46 C47 133.2(10) . . ?
C44 C46 N20 121.5(10) . . ?
C44 C46 C47 105.3(8) . . ?
N19 C47 C46 109.2(8) . . ?
N19 C47 C48 120.8(8) . . ?
C46 C47 C48 130.0(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N21 116.4(10) . . ?
C54 C49 N21 121.4(11) . . ?
C54 C49 C50 122.2(11) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.5(11) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.1(12) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 118.6 . . ?
C53 C52 C51 122.8(12) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.5(11) . . ?
C54 C53 H53 120.7 . . ?
C49 C54 C53 117.3(11) . . ?
C49 C54 H54 121.4 . . ?
C53 C54 H54 121.4 . . ?
O5 N11 O6 117.9(8) . . ?
O7 N11 O5 121.2(8) . . ?
O7 N11 O6 120.9(8) . . ?
O8 N12 O10 121.1(8) . . ?
O9 N12 O8 118.7(9) . . ?
O9 N12 O10 120.2(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
Co01 O1 N10 O2 -2.0(8) . . . . ?
Co01 O1 N10 O3 178.8(8) . . . . ?
Co01 O2 N10 O1 1.9(8) . . . . ?
Co01 O2 N10 O3 -178.9(8) . . . . ?
Co01 N3 N4 C8 176.8(6) . . . . ?
Co01 N3 N4 C12 2.1(11) . . . . ?
Co01 N3 C10 C7 -176.9(7) . . . . ?
Co01 N3 C10 C11 7.8(14) . . . . ?
Co01 N5 C13 C12 31.1(10) . . . . ?
Co01 N5 C15 C16 50.4(9) . . . . ?
Co01 N7 C20 C19 -168.6(6) . . . . ?
Co01 N7 C20 C21 9.7(13) . . . . ?
N1A N1B N2A N2B 4(4) . . . . ?
N1A N1B N2A C1 5(6) . . . . ?
N1A N1B N2B N2A -175(4) . . . . ?
N1A N1B N2B C1 -175(3) . . . . ?
N1A N1B C7 C8 -14(3) . . . . ?
N1A N1B C7 C10 170(2) . . . . ?
N1A N2A N2B N1B 3(3) . . . . ?
N1A N2A N2B C1 -177(2) . . . . ?
N1A N2A C1 N2B 1.6(13) . . . . ?
N1A N2A C1 C2 -15(3) . . . . ?
N1A N2A C1 C6 172.0(14) . . . . ?
N1A N2B C1 N2A -3(3) . . . . ?
N1A N2B C1 C2 167(3) . . . . ?
N1A N2B C1 C6 -21(4) . . . . ?
N1A C7 C8 N4 175.9(11) . . . . ?
N1A C7 C8 C9 -5.0(17) . . . . ?
N1A C7 C10 N3 -174.2(17) . . . . ?
N1A C7 C10 C11 1(2) . . . . ?
N1B N1A N2A N2B -174(5) . . . . ?
N1B N1A N2A C1 -176(5) . . . . ?
N1B N1A N2B N2A 3(2) . . . . ?
N1B N1A N2B C1 6(4) . . . . ?
N1B N1A C7 C8 170(2) . . . . ?
N1B N1A C7 C10 -15(3) . . . . ?
N1B N2A N2B N1A -3(3) . . . . ?
N1B N2A N2B C1 180(3) . . . . ?
N1B N2A C1 N2B 0(3) . . . . ?
N1B N2A C1 C2 -17(4) . . . . ?
N1B N2A C1 C6 170(3) . . . . ?
N1B N2B C1 N2A 0.2(14) . . . . ?
N1B N2B C1 C2 170.6(14) . . . . ?
N1B N2B C1 C6 -18(3) . . . . ?
N1B C7 C8 N4 -177.0(14) . . . . ?
N1B C7 C8 C9 2(2) . . . . ?
N1B C7 C10 N3 177.9(11) . . . . ?
N1B C7 C10 C11 -7.3(17) . . . . ?
N2A N1A N1B N2B 6(5) . . . . ?
N2A N1A N1B C7 -178(4) . . . . ?
N2A N1A N2B N1B -3(2) . . . . ?
N2A N1A N2B C1 3(3) . . . . ?
N2A N1A C7 N1B 1.0(18) . . . . ?
N2A N1A C7 C8 171.0(13) . . . . ?
N2A N1A C7 C10 -14(3) . . . . ?
N2A N1B N2B N1A 175(4) . . . . ?
N2A N1B N2B C1 0(2) . . . . ?
N2A N1B C7 N1A -175(10) . . . . ?
N2A N1B C7 C8 171(8) . . . . ?
N2A N1B C7 C10 -4(9) . . . . ?
N2A N2B C1 C2 170.3(14) . . . . ?
N2A N2B C1 C6 -18(3) . . . . ?
N2A C1 C2 C3 -172.9(18) . . . . ?
N2A C1 C6 C5 177.0(13) . . . . ?
N2B N1A N1B N2A -6(5) . . . . ?
N2B N1A N1B C7 176(3) . . . . ?
N2B N1A N2A N1B 174(5) . . . . ?
N2B N1A N2A C1 -2(2) . . . . ?
N2B N1B N2A N1A -4(4) . . . . ?
N2B N1B N2A C1 0(3) . . . . ?
N2B N1B C7 N1A 3.0(19) . . . . ?
N2B N1B C7 C8 -11(2) . . . . ?
N2B N1B C7 C10 173.2(13) . . . . ?
N2B N2A C1 C2 -16(2) . . . . ?
N2B N2A C1 C6 170.4(14) . . . . ?
N2B C1 C2 C3 174.4(14) . . . . ?
N2B C1 C6 C5 -169(2) . . . . ?
N3 N4 C8 C7 0.7(11) . . . . ?
N3 N4 C8 C9 -178.4(9) . . . . ?
N3 N4 C12 C13 60.6(12) . . . . ?
N4 N3 C10 C7 -0.4(11) . . . . ?
N4 N3 C10 C11 -175.6(9) . . . . ?
N4 C12 C13 N5 -79.6(11) . . . . ?
N5 C15 C16 N6 -84.2(10) . . . . ?
N6 N7 C20 C19 0.3(10) . . . . ?
N6 N7 C20 C21 178.7(8) . . . . ?
N6 C17 C19 N8 174.8(8) . . . . ?
N6 C17 C19 C20 -1.0(10) . . . . ?
N7 N6 C16 C15 59.1(11) . . . . ?
N7 N6 C17 C18 -179.3(9) . . . . ?
N7 N6 C17 C19 1.3(10) . . . . ?
N8 N9 C22 C23 19.2(17) . . . . ?
N8 N9 C22 C27 -161.5(11) . . . . ?
N8 C19 C20 N7 -174.8(9) . . . . ?
N8 C19 C20 C21 7.1(18) . . . . ?
N9 N8 C19 C17 -166.5(9) . . . . ?
N9 N8 C19 C20 8.1(15) . . . . ?
N9 C22 C23 C24 -177.9(12) . . . . ?
N9 C22 C27 C26 176.5(11) . . . . ?
C1 N2A N2B N1A 177(2) . . . . ?
C1 N2A N2B N1B -180(3) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C7 N1A N1B N2A 178(4) . . . . ?
C7 N1A N1B N2B -176(3) . . . . ?
C7 N1A N2A N1B -2(4) . . . . ?
C7 N1A N2A N2B -176(3) . . . . ?
C7 N1A N2A C1 -178.3(12) . . . . ?
C7 N1B N2A N1A 173(12) . . . . ?
C7 N1B N2A N2B 178(9) . . . . ?
C7 N1B N2A C1 178(7) . . . . ?
C7 N1B N2B N1A -4(3) . . . . ?
C7 N1B N2B N2A -179(3) . . . . ?
C7 N1B N2B C1 -179.6(12) . . . . ?
C8 N4 C12 C13 -113.1(11) . . . . ?
C8 C7 C10 N3 0.9(11) . . . . ?
C8 C7 C10 C11 175.6(10) . . . . ?
C10 N3 N4 C8 -0.2(11) . . . . ?
C10 N3 N4 C12 -174.9(8) . . . . ?
C10 C7 C8 N4 -0.9(11) . . . . ?
C10 C7 C8 C9 178.1(11) . . . . ?
C12 N4 C8 C7 174.7(10) . . . . ?
C12 N4 C8 C9 -4.4(17) . . . . ?
C13 N5 C15 C16 -74.2(9) . . . . ?
C14 N5 C13 C12 -90.6(10) . . . . ?
C14 N5 C15 C16 170.7(8) . . . . ?
C15 N5 C13 C12 153.7(8) . . . . ?
C16 N6 N7 Co01 -11.3(10) . . . . ?
C16 N6 N7 C20 178.3(8) . . . . ?
C16 N6 C17 C18 1.4(15) . . . . ?
C16 N6 C17 C19 -178.0(8) . . . . ?
C17 N6 N7 Co01 169.3(6) . . . . ?
C17 N6 N7 C20 -1.0(10) . . . . ?
C17 N6 C16 C15 -121.6(10) . . . . ?
C17 C19 C20 N7 0.4(10) . . . . ?
C17 C19 C20 C21 -177.7(10) . . . . ?
C18 C17 C19 N8 -4.6(16) . . . . ?
C18 C17 C19 C20 179.6(10) . . . . ?
C19 N8 N9 C22 176.3(9) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C22 C27 C26 -4(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C22 4(2) . . . . ?
C27 C22 C23 C24 3(2) . . . . ?
Co02 O11 N22 O12 -0.6(7) . . . . ?
Co02 O11 N22 O13 177.9(8) . . . . ?
Co02 O12 N22 O11 0.7(8) . . . . ?
Co02 O12 N22 O13 -177.9(8) . . . . ?
Co02 N15 N16 C35 -170.8(6) . . . . ?
Co02 N15 N16 C39 11.1(10) . . . . ?
Co02 N15 C37 C34 170.2(7) . . . . ?
Co02 N15 C37 C38 -8.8(13) . . . . ?
Co02 N17 C40 C39 -53.5(8) . . . . ?
Co02 N17 C42 C43 -28.9(10) . . . . ?
Co02 N19 C47 C46 174.7(7) . . . . ?
Co02 N19 C47 C48 -6.5(14) . . . . ?
N13 N14 C34 C35 169.5(9) . . . . ?
N13 N14 C34 C37 -10.1(16) . . . . ?
N14 N13 C33 C28 -16.6(16) . . . . ?
N14 N13 C33 C32 162.9(10) . . . . ?
N14 C34 C35 N16 -178.3(8) . . . . ?
N14 C34 C35 C36 1.3(17) . . . . ?
N14 C34 C37 N15 178.2(10) . . . . ?
N14 C34 C37 C38 -2.9(19) . . . . ?
N15 N16 C35 C34 -0.9(10) . . . . ?
N15 N16 C35 C36 179.4(9) . . . . ?
N15 N16 C39 C40 -60.4(11) . . . . ?
N16 N15 C37 C34 0.9(10) . . . . ?
N16 N15 C37 C38 -178.1(8) . . . . ?
N16 C39 C40 N17 87.3(9) . . . . ?
N17 C42 C43 N18 79.3(10) . . . . ?
N18 N19 C47 C46 -0.9(10) . . . . ?
N18 N19 C47 C48 178.0(8) . . . . ?
N18 C44 C46 N20 -179.5(9) . . . . ?
N18 C44 C46 C47 0.3(11) . . . . ?
N19 N18 C43 C42 -62.6(12) . . . . ?
N19 N18 C44 C45 -179.8(10) . . . . ?
N19 N18 C44 C46 -0.9(12) . . . . ?
N20 N21 C49 C50 -172.8(11) . . . . ?
N20 N21 C49 C54 6.5(17) . . . . ?
N20 C46 C47 N19 -179.8(11) . . . . ?
N20 C46 C47 C48 1.5(19) . . . . ?
N21 N20 C46 C44 -171.3(10) . . . . ?
N21 N20 C46 C47 8.8(17) . . . . ?
N21 C49 C50 C51 -179.4(11) . . . . ?
N21 C49 C54 C53 175.0(11) . . . . ?
C28 C29 C30 C31 1.4(18) . . . . ?
C29 C28 C33 N13 178.9(11) . . . . ?
C29 C28 C33 C32 -0.6(18) . . . . ?
C29 C30 C31 C32 -0.8(18) . . . . ?
C30 C31 C32 C33 -0.5(18) . . . . ?
C31 C32 C33 N13 -178.3(10) . . . . ?
C31 C32 C33 C28 1.2(18) . . . . ?
C33 N13 N14 C34 -176.8(9) . . . . ?
C33 C28 C29 C30 -0.7(18) . . . . ?
C35 N16 C39 C40 122.0(10) . . . . ?
C35 C34 C37 N15 -1.4(11) . . . . ?
C35 C34 C37 C38 177.5(9) . . . . ?
C37 N15 N16 C35 0.0(10) . . . . ?
C37 N15 N16 C39 -178.1(8) . . . . ?
C37 C34 C35 N16 1.4(11) . . . . ?
C37 C34 C35 C36 -179.0(10) . . . . ?
C39 N16 C35 C34 177.0(9) . . . . ?
C39 N16 C35 C36 -2.7(15) . . . . ?
C40 N17 C42 C43 -153.5(8) . . . . ?
C41 N17 C40 C39 -169.8(7) . . . . ?
C41 N17 C42 C43 91.4(9) . . . . ?
C42 N17 C40 C39 74.0(9) . . . . ?
C43 N18 N19 Co02 -1.2(12) . . . . ?
C43 N18 N19 C47 175.0(8) . . . . ?
C43 N18 C44 C45 7.3(18) . . . . ?
C43 N18 C44 C46 -173.8(10) . . . . ?
C44 N18 N19 Co02 -175.0(7) . . . . ?
C44 N18 N19 C47 1.1(11) . . . . ?
C44 N18 C43 C42 109.9(11) . . . . ?
C44 C46 C47 N19 0.3(11) . . . . ?
C44 C46 C47 C48 -178.3(10) . . . . ?
C45 C44 C46 N20 -0.7(17) . . . . ?
C45 C44 C46 C47 179.2(10) . . . . ?
C46 N20 N21 C49 -178.3(9) . . . . ?
C49 C50 C51 C52 0.7(19) . . . . ?
C50 C49 C54 C53 -5.7(19) . . . . ?
C50 C51 C52 C53 2(2) . . . . ?
C51 C52 C53 C54 -7(2) . . . . ?
C52 C53 C54 C49 8.4(19) . . . . ?
C54 C49 C50 C51 1(2) . . . . ?

loop_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
_diffrn_refln_intensity_net
_diffrn_refln_intensity_u












0 0 -5 0.35 0.69
0 0 5 0.23 0.52
0 0 -5 -1.34 0.75
0 0 5 -1.78 0.84
0 0 6 2965.79 29.46
0 0 6 3034.61 28.14
0 0 -6 2917.4 28.43
0 0 -6 2798.03 28.7
0 0 -7 1.74 1.04
0 0 7 0.62 0.82
0 0 -7 0.28 0.84
0 0 7 -3.9 2.08
0 0 8 219.14 9.18
0 0 -8 232.82 9.34
0 0 -8 227.73 9.24
0 0 8 225.69 9.02
0 0 9 -2.27 1.38
0 0 -9 1.22 1.05
0 0 -9 0.36 0.62
0 0 -10 1217.16 24.13
0 0 10 1225.86 23.18
0 0 10 1240.16 24.82
0 0 -10 1169.36 23.7
0 0 -11 1.48 1.38
0 0 -11 0.33 1.19
0 0 11 3.07 1.88
0 0 11 0.46 0.74
0 0 12 1166.81 26.39
0 0 12 1138.42 24.57
0 0 -12 1149.05 25.71
0 0 -12 1091.04 25.3
0 0 -13 3.01 1.28
0 0 -13 3.13 1.83
0 0 13 2.96 1.98
0 0 13 0.28 0.69
0 0 -14 192.51 11.37
0 0 14 195.29 11.88
0 0 14 184.69 10.84
0 0 -14 192.7 11.56
0 0 15 0.68 1.12
0 0 -15 1.61 1.81
0 0 15 6.39 2.8
0 0 -15 -0.29 1.21
0 0 16 28.85 4.91
0 0 16 28.11 4.51
0 0 -16 30.36 5.09
0 0 -16 22 4.58
0 0 -16 27.96 4.4
0 0 17 -1.46 1.45
0 0 -17 -0.8 1.37
0 0 -17 0.02 1.02
0 0 -17 0.75 1.65
0 0 17 0.16 0.85
0 0 -18 166.55 11.71
0 0 18 165.57 11.75
0 0 -18 171.09 12.43
0 0 18 171.72 12.71
0 0 -18 170.5 12.47
0 0 -19 1.74 1.65
0 0 -19 -0.57 1.69
0 0 -19 -0.74 1.04
0 0 19 -0.65 1.05
0 0 19 2.17 1.84
0 0 -20 816.08 28.58
0 0 -20 793.36 28.3
0 0 20 852.57 29.78
0 0 -20 801.64 27.26
0 0 20 826.76 27.45
0 0 -21 0.82 1.86
0 0 21 8.08 3.88
0 0 -21 6.7 3.27
0 0 21 5.03 2.8
0 0 -21 2.74 2.38
0 0 -22 11.08 3.92
0 0 -22 13.55 3.75
0 0 22 5.65 2.15
0 0 22 10.33 3.35
0 0 -22 9.74 3.79
0 0 -23 -1.81 2.27
0 0 23 1.14 1.87
0 0 -23 -0.24 1.7
0 0 -23 0.24 1.62
0 0 23 -0.35 1.35
0 0 -24 20.01 4.9
0 0 -24 31.22 6.5
0 0 -24 20.26 5.36
0 0 24 28.43 5.75
0 0 24 19.11 5.1
0 0 25 -3.08 2.34
0 0 -25 1.1 1.15
0 0 25 -0.08 1.77
0 0 -25 2.33 2.29
0 0 -25 2.31 1.16
0 0 -26 14.16 4.32
0 0 -26 21.89 5.45
0 0 -26 11.45 3.77
0 0 26 18.26 4.96
0 0 -27 -3.23 2.4
0 0 27 -2.06 3.35
0 0 -27 -3.48 3.2
0 0 -27 1.46 2.6
0 0 -28 1.91 1.69
0 0 -28 5 3.07
0 0 -28 1.85 1.97
0 0 28 2.44 2.75
0 0 -29 6.52 4.3
0 0 -29 2.88 2.92
0 0 29 -1.89 1.57
0 0 -29 2.42 3.64
0 0 -30 1016.98 39.02
0 0 -30 986.25 39.8
0 0 30 1006.3 40.91
0 0 -30 938.83 38.78
0 0 -31 6.91 2.95
0 0 -31 2.94 2.51
0 0 -31 6.62 3.56
0 0 31 6.42 3.43
0 0 32 15.86 5.22
0 0 -32 14.03 4.82
0 0 -32 16.04 4.69
0 0 -32 9.49 4.24
0 0 -33 -0.88 2.69
0 0 -33 -3.31 3.42
0 0 -33 -2.24 3.11
0 0 33 1.45 2.1
0 0 34 -0.61 1.8
0 0 -34 3.01 3.55
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10 3 7 184.59 14.02
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10 -3 -8 21.83 4
10 3 -8 26.81 5.17
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10 -3 8 25.58 4.48
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10 3 9 65.61 7.11
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11 3 -27 66.63 11.48
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11 3 27 72.64 11.33
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11 3 27 71.39 11.35
11 3 27 74.58 11.67
11 3 -28 236.29 22.31
11 3 28 233.73 20.83
11 3 28 243.95 20.64
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11 -3 28 207.34 20.85
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-11 -3 -28 220.92 19.9
11 3 28 215.43 19.85
11 -3 -28 224.37 18.28
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11 -3 29 14.41 6.03
11 3 29 12.82 5.49
11 3 -29 12.14 5.34
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11 -3 -29 14.64 4.62
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11 -3 -30 49.21 9.01
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11 -3 30 50.52 10.7
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11 -3 31 59.67 11.26
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11 -3 -31 46.79 9.03
11 3 -31 58.82 11.64
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12 -3 8 5.88 3
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13 -3 -14 186.11 14.16
13 -3 14 164.75 14.74
13 3 14 177.45 16.07
13 3 -14 179.94 16.32
13 3 -14 203.44 17.45
13 3 14 196.25 13.95
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13 -3 14 189.45 16.4
13 -3 14 185.54 13.73
-13 -3 14 196.95 14.07
13 3 14 181.59 15.36
13 3 -15 46.53 8.49
13 3 15 51.92 8.69
13 3 -15 47.37 8.63
13 -3 15 43.5 7.94
13 -3 15 48.4 8.43
13 -3 -15 41.53 6.71
13 3 15 46.3 7.86
13 -3 15 44.67 6.97
13 3 15 40.37 6.44
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13 -3 16 29.14 6.66
13 3 -16 22.16 5.79
13 3 16 36.37 7.66
13 3 -16 26.46 6.1
13 -3 -16 24.78 5.29
13 -3 16 30.5 6.86
13 3 16 28.78 6.16
13 3 16 22.31 5.35
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13 -3 16 26.98 5.67
-13 -3 16 33.73 6.22
13 -3 -17 269.83 17.69
13 -3 17 272.17 20.09
13 3 -17 236.91 19.62
13 3 17 269.48 20.64
13 3 -17 257.13 20.14
13 3 17 258.34 17
-13 3 17 247.03 16.65
13 -3 17 258.42 20.22
13 3 17 255.07 18.95
13 -3 17 256.54 17.41
-13 -3 17 254.87 17.13
13 -3 -18 145.49 13.05
13 3 -18 141.86 15.28
13 -3 18 143.57 14.73
13 3 18 158.93 16.11
13 3 -18 160.89 16.33
13 3 18 139.77 12.83
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13 -3 18 133.39 14.82
13 3 18 150.16 14.81
13 -3 18 142.19 13.19
-13 -3 18 147.49 13.39
13 -3 19 13.6 4.21
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13 3 -19 6.99 3.33
13 3 19 12.07 4.54
13 -3 19 13.86 5.3
13 3 -19 13.09 4.78
13 -3 -19 10.65 3.88
13 -3 19 15.38 4.89
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13 3 19 20.48 5.74
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13 -3 -20 0.08 1.83
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13 -3 20 3.12 3.72
13 3 20 0.67 3.02
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13 -3 -21 281.2 19.36
13 -3 21 305 22.95
13 3 21 308.34 23.09
13 3 21 277.81 19.51
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13 3 -21 293.13 22.59
13 3 -21 310.35 23.72
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13 -3 23 63.61 11.23
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13 -3 24 2.52 1.97
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13 3 -27 162.95 18.14
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13 5 -13 47.05 8.1
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13 5 19 20.77 6.39
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14 -5 4 6.59 2.51
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14 -5 19 90 13.44
14 5 19 87.88 11.84
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15 -5 -3 0.02 1.23
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15 -5 4 401.82 22.61
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15 -5 -4 406.22 20.97
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11 -6 27 4.89 4.51
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12 -6 1 37.91 6.16
12 -6 -1 37.01 5.65
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12 -6 -2 32.61 5.35
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12 -6 3 76.71 8.88
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12 -6 4 36.09 6.06
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12 -6 5 23.38 5.1
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12 -6 8 21.15 5.5
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12 -6 14 103.26 13.51
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12 -6 17 39.93 8.82
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13 -6 1 -0.64 1.18
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13 -6 7 10.49 4.16
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13 6 -11 48.63 8.94
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13 -6 13 33.73 7.43
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13 6 -18 86.91 13.19
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13 -6 18 93.67 13.61
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13 6 18 88.61 11.16
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13 6 19 2.49 3.14
13 6 -19 3.29 2.41
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13 6 19 0.12 2.01
13 -6 19 2.75 2.19
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14 -6 2 14.41 4.37
14 -6 -2 10.65 3.81
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14 -6 3 8.13 3.46
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14 -6 11 29.14 6.9
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8 -7 25 18.23 7.9
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9 7 0 101.02 13.14
9 7 1 0.77 1.62
9 7 -1 -1.12 1.88
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9 7 1 24.16 6.06
9 7 1 21.38 5.6
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9 7 -2 133.68 14.77
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9 7 -2 120.54 14.5
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9 7 3 69.76 10.48
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9 -7 16 9.51 5.4
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9 -7 20 6.95 5.5
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10 7 10 230.94 19.46
10 7 -10 206 19.58
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10 7 -12 59.7 10.71
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10 7 -15 62.02 10.36
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10 7 -16 167.25 19.04
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10 -7 16 171.15 18.81
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10 7 -17 4.59 3.3
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10 -7 18 24.22 7.62
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10 7 20 69.66 11.22
10 7 -20 87.13 14.62
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10 7 -20 82.83 13.86
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10 -7 20 82.28 13.5
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10 7 21 75.16 13.55
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10 7 -21 69.75 13.47
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10 -7 21 72.91 13.26
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10 7 -22 95.63 14.84
10 7 -22 104.68 16.52
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10 -7 22 90.74 14.63
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10 -7 23 9.47 4.48
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10 7 -24 2.86 3.71
10 7 24 -2.76 3.38
10 7 -24 16.73 7.62
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10 -7 24 3.67 2.62
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11 7 0 -0.32 3.2
11 7 1 -0.92 1.77
11 7 -1 0.3 1.26
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11 7 1 19.22 5.52
11 7 1 28.78 7.09
11 7 -1 20.89 6.66
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11 7 -1 19.62 5.93
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11 7 2 49.49 8.97
11 7 2 57.38 10.17
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11 7 -2 50.26 9.4
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11 7 -3 -0.5 2.62
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11 7 -3 -0.79 1.84
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11 7 4 69.56 10.89
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11 7 4 71.13 10.93
11 7 -4 71.25 11.38
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11 7 -4 61.54 10.26
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11 7 -5 93.63 12.77
11 7 -5 88.78 10.97
11 7 5 101.86 12.98
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11 7 -6 6.33 3.45
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11 7 6 4.88 1.85
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11 7 7 29.91 7.21
11 7 -7 19.53 6.31
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11 7 7 22.31 5.59
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11 7 7 24.66 5.32
11 7 -8 28.45 6.87
11 7 8 33.99 7.96
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11 7 -8 25.33 6.85
11 7 -8 35.99 8.6
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11 7 -9 -0.23 2.26
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11 7 10 1.45 2.53
11 7 -10 3.02 2.02
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11 7 10 3.46 2.9
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11 7 -10 2.95 1.86
11 7 -11 12.65 4.21
11 7 11 20.98 6.28
11 7 -11 15.81 4.44
11 7 11 14.55 5.75
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11 7 -11 16.85 6.44
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11 7 -12 27.07 7.29
11 7 -12 25.98 7.13
11 7 12 31.2 7.55
11 7 -12 33.77 9.06
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11 7 -13 26.77 6.89
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11 7 -13 31.93 7.78
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11 7 -13 23.37 7.25
11 7 13 37.85 9.35
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11 7 -14 33.97 8.21
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11 7 -15 56.84 10.96
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11 7 -16 -1.11 1.93
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11 7 -17 1.84 2.1
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11 7 -17 1.56 2.69
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11 7 17 1.1 2.27
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11 -7 17 2.92 3.39
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11 7 -18 5.42 2.6
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11 7 -18 14.83 6.09
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11 -7 18 9.83 5.26
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11 7 -19 23.99 7.33
11 7 19 31.26 8.64
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11 7 19 32.8 8.01
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12 7 8 247.57 21.23
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12 7 11 85.76 12.92
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12 7 12 229.49 20.61
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8 -7 15 55.23 10.4
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8 7 16 18.32 5.42
8 7 16 18.32 4.44
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8 -7 16 20 6.56
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8 7 17 47.45 8.28
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8 -7 17 71.99 12.52
-8 -7 17 60.36 11.33
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8 7 18 50.2 8.93
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8 7 -18 67.6 12.54
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8 -7 18 64.91 12.14
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8 -7 19 33.24 9.14
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8 -7 21 1.94 3.11
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8 -7 22 28.08 8.52
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8 -7 23 78.08 13.76
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9 -7 16 9.51 5.4
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10 7 10 230.94 19.46
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10 7 -11 108.57 14.21
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10 7 12 78.61 12.22
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10 7 -15 62.02 10.36
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10 7 -21 69.75 13.47
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10 -7 24 3.67 2.62
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11 7 -1 0.3 1.26
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11 7 1 19.22 5.52
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11 7 -1 19.62 5.93
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11 7 2 49.49 8.97
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11 7 4 69.56 10.89
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11 7 -5 93.63 12.77
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11 7 5 101.86 12.98
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11 7 6 4.88 1.85
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11 7 -7 30.76 7.91
11 7 7 29.91 7.21
11 7 -7 19.53 6.31
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11 7 7 24.66 5.32
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11 7 -8 25.33 6.85
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11 7 12 31.2 7.55
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11 7 -13 26.77 6.89
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11 7 13 37.85 9.35
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11 -7 22 21.35 7.28
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12 7 1 1.46 1.5
12 7 -1 1.47 2.1
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12 7 1 24 5.64
12 7 1 52.52 10.21
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12 7 3 39.89 7.78
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12 7 -3 42.8 9.4
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12 7 4 63.12 10.65
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12 7 -4 44.86 7.81
12 7 4 51.9 9.89
12 7 -4 69.64 11.67
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12 7 -4 54.85 9.7
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12 7 -6 43.92 8.75
12 7 -6 50.47 8.71
12 7 6 37.03 7.95
12 7 -6 43.64 9.43
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12 7 -7 129.98 15.57
12 7 7 126.35 15.05
12 7 -7 118.37 15.3
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12 7 7 108.46 14.18
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12 7 7 57.38 8.04
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12 7 -8 191.51 19.01
12 7 -8 207.41 17.74
12 7 8 197.08 18.94
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12 7 8 247.57 21.23
12 7 -8 217.84 21.1
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12 7 8 175.66 14.49
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12 7 -9 29.62 8.04
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12 7 -10 7.64 3.85
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12 7 -11 84.87 12.26
12 7 11 85.76 12.92
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12 7 11 83.87 12.77
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12 7 12 195.85 19.65
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12 7 -12 198.45 19.53
12 7 12 229.49 20.61
12 7 -12 195.22 20.49
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12 7 13 19.08 5.57
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12 -7 18 61.54 12.24
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13 7 2 31.21 7.45
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13 7 -5 25.1 6.89
13 7 5 18.49 5.77
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13 7 -8 0.07 1.68
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13 7 9 29.56 7.43
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13 7 9 18.02 4.81
13 7 -10 19.1 5.75
13 7 10 20.91 6.2
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13 7 10 15.45 5.36
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13 7 -11 94.49 12.31
13 7 11 77.65 12.55
13 7 -11 96.17 14.55
13 7 11 100.55 14.05
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13 7 -11 82.53 12.48
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13 7 -12 24.77 6.24
13 7 12 28.02 7.32
13 7 -12 14.2 5.36
13 7 12 39.3 9.37
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13 7 -12 22.54 7.27
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13 7 -13 1.21 2.63
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13 7 -13 0.2 2.35
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13 7 -14 1.75 2.3
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13 7 -15 24.73 7.12
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13 7 -15 27.51 7.39
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13 7 15 15.56 4.53
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13 7 -16 -0.12 1.89
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13 7 -16 2.2 2.2
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13 7 -18 11.01 6.63
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13 -7 18 3.76 3.83
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13 -7 19 10.46 6.25
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13 -7 20 7.19 4.5
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14 7 -1 30.4 7.93
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14 7 2 115.29 15.35
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14 7 -2 71.3 11.07
14 7 -2 102.64 14.8
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14 7 -3 45.42 9.84
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14 7 -3 32.97 7.42
14 7 -4 97.43 12.51
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14 7 -4 76.4 11.55
14 7 4 78.28 12.05
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14 7 -5 25.64 6.5
14 7 5 33.69 8.19
14 7 -5 31.91 8.81
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14 7 -5 30.73 7.41
14 7 5 25.3 6.44
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14 7 5 2.15 2.75
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14 7 -6 16.88 6.33
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14 7 -6 4.56 3.61
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14 7 -7 19.07 5.62
14 7 7 21.18 7.12
14 7 -7 18.7 6.43
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14 7 7 14.24 4.39
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14 7 -7 12.86 4.93
14 7 -8 108.72 13.9
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14 7 -8 103.64 14.07
14 7 8 113.02 15.16
14 7 -8 156.98 18.69
14 7 8 112.8 14.3
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14 7 -9 58.63 10.39
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14 7 -9 45.75 10.01
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14 7 9 0.9 2.14
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14 7 -10 46.59 9.99
14 7 -10 85.12 14
14 7 10 67.43 12.16
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14 7 -11 30.41 7.61
14 7 11 19.41 6.54
14 7 -11 25.48 8.33
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14 7 -11 17.83 6.63
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14 7 -12 38.13 8.89
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14 7 -12 46.54 10.43
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14 7 -13 10.53 4.8
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14 7 13 1.7 2.9
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14 7 -13 14.23 6
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14 7 -14 9.74 4.88
14 7 -14 9.25 4.76
14 7 14 9.93 4.48
14 7 14 4.47 3.67
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14 7 -14 12.07 4.9
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4 -8 19 -2.51 3.1
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9 3 -27 29.17 7.78
9 -3 27 29.83 7.95
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-9 -3 -27 38.22 8.03
-9 3 -27 36.15 8
9 3 27 31.69 6.78
-9 3 27 31.12 7.39
9 3 27 36.75 8.54
9 3 -27 33.38 8.36
9 3 28 24.9 6.6
9 3 -28 28.59 7.74
9 -3 -28 24.87 5.66
9 -3 28 17.38 6.26
-9 -3 28 21.3 6.77
9 3 -28 36.33 8.97
-9 3 -28 23.2 7.29
-9 -3 -28 25.81 6.7
-9 3 -28 26.21 7.86
9 3 28 30.54 7.93
-9 3 28 25.53 6.7
9 -3 28 26.99 7.23
9 -3 29 254.55 22.61
9 3 29 261.27 21.41
9 3 -29 256.33 23.07
9 3 29 256.09 21.84
-9 3 29 241.39 20.86
9 -3 -29 249.69 19.6
-9 3 -29 256.9 22.99
9 3 -29 244.17 22.01
-9 -3 -29 251.32 20.63
-9 3 -29 256.92 22.56
9 -3 29 256.87 22.2
-9 -3 29 259.94 22.01
9 -3 30 19.93 6.96
9 -3 30 14.07 5.63
9 3 30 21.78 6.74
9 -3 -30 24.06 6.49
9 3 -30 23.78 7.49
9 3 -30 22.65 7.72
-9 3 -30 25.97 8.01
-9 -3 -30 15.92 6.07
9 3 30 22.73 7.22
-9 3 30 22.11 6.63
-9 3 -30 24.06 7.52
-9 -3 30 20.39 6.74
9 -3 31 43.93 9.53
9 -3 31 52.11 10.52
9 3 31 43.66 9.1
9 -3 -31 48.14 9.03
9 3 -31 42.43 9.63
-9 3 -31 44.46 9.75
9 3 -31 49.15 10.49
-9 -3 31 53.84 10.44
-9 3 -31 52.79 11.16
-9 -3 -31 51.56 9.94
9 3 31 53.94 10.84
-9 3 31 44.71 9.05
-9 3 -31 46.59 9.97
9 -3 -32 5.64 2.79
9 -3 32 3.08 2.93
9 3 -32 6.94 4.41
9 -3 32 4.65 3.92
9 3 32 6.01 3.97
9 3 -32 8.94 4.79
-9 3 -32 3.39 1.98
-9 3 -32 -0.41 2.98
-9 -3 -32 2.13 2.67
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-9 3 32 -1.02 4.48
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-9 3 -33 25.48 7.63
9 -3 33 30.65 8.77
9 -3 33 35.51 9.03
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9 3 33 24.75 7.58
9 -3 -33 34.24 8.12
9 3 -33 40.17 10.19
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9 3 -33 35.92 9.33
-9 -3 -33 29.35 8.29
9 3 33 31.81 8.29
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9 -3 34 3.68 3.06
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9 -3 34 10.42 5.68
9 -3 -34 10.86 5.37
9 3 -34 19.52 8.17
9 3 34 8.51 4.68
9 3 -34 10.25 5.23
-9 3 -34 0.2 3.51
-9 -3 -34 4.78 3.54
9 3 34 9.84 5.05
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-9 3 -34 12.19 6.04
-9 -3 34 16.96 6.6
9 -3 35 150.92 18.94
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-9 -3 -35 133.52 17.1
9 3 35 149.36 17.91
9 3 -35 155.6 19.5
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9 3 35 147.95 18.61
-9 3 35 158.85 19.62
-9 -3 -35 135.96 16.88
9 -3 35 151.47 19.49
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9 -3 -35 130.74 15.9
9 3 -35 162.31 20.43
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9 -3 36 42.94 10.99
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9 -3 -36 23.57 7.09
9 3 -36 26.3 8.79
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9 3 -36 31.99 9.96
9 3 36 27.16 9.02
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10 3 0 5.23 1.59
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10 3 -1 11.78 2.82
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10 -3 1 13.55 3.01
10 -3 -1 12.44 2.64
10 3 1 11.01 3.67
10 3 -1 14.74 3.88
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10 3 1 11.96 2.57
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10 -3 1 15.91 3.68
10 -3 -1 13.44 3.31
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10 -3 -2 17.84 2.99
10 3 -2 16.84 3.87
10 -3 2 13.2 2.92
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10 3 2 14.55 3.07
10 3 -2 18.84 3.44
10 3 2 16.93 4.49
10 3 -2 18.52 4.63
10 -3 2 18.94 4.05
10 -3 -2 15.35 3.4
10 3 3 10.89 3.43
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10 3 3 9.02 2.59
10 3 -3 11.63 2.76
10 -3 3 12.09 2.88
10 -3 -3 15.39 2.69
10 3 3 9.59 3.41
10 3 -3 15.89 4.58
-10 3 -3 19.03 3.63
10 3 -3 12.58 2.98
10 -3 3 11.96 3.27
10 -3 -3 12.5 3.3
10 -3 -4 5.73 2.15
10 3 4 6.51 2.63
10 3 -4 7.91 3.02
10 -3 4 6.18 2.26
-10 3 -4 8.51 2.47
10 -3 -4 6.41 1.57
10 3 4 8.36 3.04
10 3 -4 5.62 2.72
10 3 -4 6.02 1.82
10 -3 4 4.09 1.5
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10 3 4 6.74 1.9
10 3 -5 235.98 15.09
10 -3 5 247.92 13.83
10 -3 -5 236.26 9.11
-10 3 5 222.3 12.52
10 3 5 234.67 15.66
10 3 -5 255.79 16.57
10 3 5 214.02 12.28
-10 3 -5 220.44 12.7
10 3 -5 235.17 13.15
-10 -3 5 223.04 12.76
10 -3 5 234.06 14.2
10 3 5 232.41 14.39
10 -3 -5 220.36 12.39
10 3 6 48.41 6.7
10 -3 -6 47.91 5.83
10 3 -6 49.42 6.1
-10 3 -6 51.26 6.31
10 -3 6 50.57 6.4
10 3 6 39.86 6.6
10 3 -6 50.75 7.56
10 -3 -6 44.86 3.84
10 3 6 54.04 6.42
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10 3 -6 51.69 7.18
10 -3 6 49.17 6.05
-10 -3 6 46.98 5.88
10 -3 6 46.73 6.6
10 3 7 191.9 12.02
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10 3 -7 185.86 13.86
10 -3 -7 190.51 7.53
10 -3 7 176.64 12.91
10 3 7 184.59 14.02
10 -3 7 189.76 12.76
10 3 -7 193 14.61
10 -3 7 198.23 12.46
-10 -3 7 194.33 12.23
10 3 7 202.36 13.56
10 -3 -7 201.95 11.93
10 -3 -8 21.83 4
10 3 -8 26.81 5.17
10 -3 8 26.06 4.9
10 3 8 21.23 5.03
10 3 8 23.26 3.95
10 3 -8 25.04 5.5
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10 -3 8 24.23 5.09
10 -3 8 25.58 4.48
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10 -3 -8 18.81 2.38
10 3 8 24.86 4.8
10 -3 -9 61.29 6.75
10 3 -9 72.8 8.85
10 -3 9 61.45 7.6
10 -3 -9 49.21 3.62
10 3 9 64.89 8.48
10 3 9 65.61 7.11
10 3 -9 69.55 8.94
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10 -3 9 64.16 8.06
10 -3 9 73.71 7.81
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10 3 9 64.47 7.84
10 -3 10 16.53 4.25
10 3 -10 12.39 3.34
10 3 10 16.51 3.9
10 3 10 14.08 4.07
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10 3 -10 14.17 3.9
10 -3 10 12.08 3.51
10 -3 10 11.66 2.96
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10 3 10 12.56 3.5
10 -3 -10 14.87 3.5
10 -3 -11 7.53 2.62
10 -3 11 5.48 2.55
10 3 11 7.94 3.1
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10 3 11 5.26 3.05
10 3 -11 2.67 2.26
10 3 -11 2.23 1.37
10 -3 11 5.42 2.68
10 3 11 8.71 3.27
10 -3 11 5.71 2.73
-10 -3 11 5.86 2.37
10 -3 -12 16.7 3.67
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10 3 -12 13.46 4.15
10 3 12 17.1 4.59
10 3 -12 15.15 4.46
10 3 12 19.66 4.75
10 -3 12 17.4 4.41
10 -3 12 14.23 4.33
10 3 12 12.32 3.35
10 -3 12 16.46 4.05
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10 -3 13 1.54 1.93
10 3 13 1.4 2.12
10 -3 -13 -0.34 1.49
10 3 -13 -1.67 2.73
10 3 -13 1.82 1.78
10 -3 13 2.06 1.12
10 3 13 -0.19 1.86
10 -3 13 0.72 1.68
-10 -3 13 2.72 2.24
10 -3 14 10.36 3.9
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10 -3 -14 6.82 2.41
10 -3 14 6.96 3.2
10 3 -14 5.72 2.87
10 3 14 7.32 3.3
10 3 14 12.79 4.21
10 3 -14 2.15 1.11
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10 -3 14 6.81 2.84
10 3 14 5.57 2.57
10 -3 15 7.59 2.79
-10 -3 15 6.65 2.61
10 3 15 0.6 1.56
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10 -3 -15 2.55 1.44
10 -3 15 6.34 3
10 3 15 4.68 2.74
10 3 -15 12.99 4.69
10 3 -15 4.25 2.65
10 -3 15 3.87 2.53
10 3 15 5.49 2.85
10 3 16 80.42 9.65
10 -3 16 76.87 9.34
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-10 -3 16 73.55 9.13
10 -3 -16 74.6 8.23
10 -3 16 73.98 9.75
10 3 16 77.26 10.3
10 3 -16 79.75 10.61
10 3 -16 61.59 9.29
10 -3 16 61.14 9.24
10 3 16 74.68 9.29
10 -3 -17 159.48 12.44
10 3 -17 176.61 15.94
10 3 17 176.99 15.34
10 -3 17 159.18 14.83
10 3 -17 138.73 14.05
-10 3 -17 160.3 15.07
10 3 17 149.58 13.11
-10 3 17 148.83 13.37
10 -3 17 146.43 14.42
10 3 17 163.01 13.85
10 -3 17 159.7 13.87
-10 -3 17 143.95 13.06
10 -3 18 82.3 10.09
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10 -3 18 86.82 11.41
10 -3 -18 88.12 9.29
10 3 -18 70.84 10.42
10 3 -18 74.32 10.63
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10 -3 18 84.49 11.37
10 3 18 76.35 9.52
10 3 18 88.15 11.16
10 3 18 88.99 10.21
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10 -3 19 -1.21 1.2
-10 -3 19 -0.8 1.82
10 -3 19 2.03 2.24
10 3 -19 -4.17 3.23
10 3 19 -1.01 1.69
10 -3 -19 0.04 1.78
10 3 -19 -0.47 2.67
-10 3 -19 1.13 1.95
10 -3 19 -1.26 1.95
10 3 19 -2.47 2.26
10 3 19 -4.08 2.85
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10 -3 20 7.48 3.56
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10 -3 20 6.88 3.65
10 -3 -20 6.53 2.86
10 3 -20 5.31 2.99
10 3 20 2.52 1.26
10 3 -20 9.16 4.23
-10 3 -20 4.21 2.77
10 -3 20 5.85 3.74
10 3 20 7.41 3.39
10 3 20 3.88 2.87
-10 3 20 6.83 2.56
10 -3 21 14.06 5.03
10 -3 21 20.02 5.3
-10 -3 21 16.98 5.24
10 -3 -21 17.54 4.3
10 3 -21 10.31 3.84
10 3 21 10.94 4.16
10 3 -21 9.95 4.4
-10 3 -21 15.33 4.98
10 3 21 15.91 4.23
10 3 21 17.26 5.02
-10 3 21 15.08 4.64
10 -3 21 15.86 5.4
10 -3 22 141.77 15.15
10 3 -22 141.65 15.5
10 3 22 141.72 14.54
10 3 22 139.24 14.25
-10 3 22 132.01 13.89
10 3 -22 130.15 14.7
10 -3 -22 120.49 11.76
-10 3 -22 127.98 14.9
10 3 22 132.08 13.45
10 -3 22 123.03 13.34
-10 -3 22 137.61 14.23
10 -3 23 56.64 10.19
10 3 23 51.74 9.01
10 3 -23 58.81 10.36
10 -3 23 58.31 9.8
-10 -3 23 58.18 9.61
10 3 -23 57.2 10.06
10 -3 -23 59.03 8.71
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10 3 23 56.43 8.99
10 3 23 58.18 10.03
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10 -3 -24 88.81 10.75
10 3 24 100.23 12.94
10 3 -24 117.24 14.69
10 3 -24 114.45 14.42
10 -3 24 109.71 13.97
-10 3 -24 94.36 13.35
10 -3 24 105.5 13
10 3 24 120.12 13.39
10 3 24 113.43 13.39
-10 3 24 112.96 13.21
10 3 -25 133.5 15.8
10 3 25 159.92 15.85
10 -3 25 129.54 15.34
10 3 -25 138.53 15.69
-10 -3 -25 142.43 15.11
10 -3 -25 142.06 13.78
10 3 25 146.86 15.55
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10 3 25 116.74 13.44
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10 -3 25 139.94 15.09
-10 -3 25 136.35 14.74
10 -3 26 19.15 5.95
-10 -3 26 19.11 5.65
10 3 26 12.24 5.07
-10 3 26 16.25 5.16
10 3 26 11.4 4.64
10 -3 -26 13.62 4.43
10 -3 27 26.14 7.37
10 -3 27 40.74 8.56
10 3 27 35.1 8.17
10 -3 -27 40.27 7.74
10 3 -27 33.29 8.23
10 3 -27 40.01 8.87
-10 -3 27 27.53 6.93
-10 3 -27 30.13 8.07
-10 -3 -27 32.29 7.41
10 3 27 33.93 7.46
-10 3 27 29.26 7.29
10 3 27 35.72 8.1
-10 3 28 27.37 7.39
10 3 28 36.23 8.12
10 -3 -28 35.38 7.38
10 3 -28 30.92 8.08
10 3 -28 25.2 7.29
-10 -3 28 38.84 8.94
-10 3 -28 31.7 8.59
-10 -3 -28 41.29 8.56
10 3 28 32.61 7.23
10 -3 28 26.4 6.89
10 -3 28 41.89 9.71
-10 -3 29 62.29 10.91
10 -3 29 61.66 11.45
10 3 29 51.2 9.93
10 -3 -29 59.16 9.64
10 3 -29 43.91 9.74
10 3 -29 59.22 10.92
10 -3 29 64.04 11.18
-10 3 -29 48.92 10.23
-10 -3 -29 47.77 9.94
10 3 29 52.38 10.4
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10 -3 30 38.78 9.42
-10 -3 30 45.54 9.7
10 3 30 42.37 9.12
10 -3 -30 44.7 8.85
10 3 -30 43.69 10.04
10 3 -30 41.36 9.77
-10 3 -30 43.2 9.26
-10 -3 -30 38.8 8.9
10 3 30 45.69 9.18
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10 -3 30 44.18 10.17
10 -3 31 50.54 10.33
10 -3 31 54.7 11.06
-10 -3 31 47.23 10.32
10 3 31 52.6 10.55
10 -3 -31 42.85 8.9
10 3 -31 41.25 9.71
10 3 -31 49.4 10.44
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-10 -3 -31 43.41 9.41
10 3 31 41 8.8
-10 3 31 46.09 9.49
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10 -3 32 2.92 2.69
-10 -3 32 4.38 3.6
10 -3 32 -0.94 2.39
10 -3 -32 0.8 1.86
10 3 -32 0.83 3.18
10 3 -32 -4.41 3.76
-10 3 -32 -2.96 4.1
10 3 32 1.28 2.81
-10 3 32 -8.21 6.64
-10 -3 -32 2.1 4.46
-10 3 -32 6.3 5.32
10 3 32 2.66 2.49
10 -3 33 2.4 3.55
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10 3 33 9.04 5.4
10 -3 -33 2.78 3.01
10 -3 33 8.44 4.06
10 3 -33 1.12 2.59
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10 3 33 -0.89 3.14
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-10 -3 -33 7.14 4.56
10 3 -33 3.96 2.47
-10 3 -33 11.27 4.99
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10 -3 34 10.62 4.89
10 3 34 12.46 5.62
10 -3 -34 2.8 2.28
10 3 -34 11.9 5.72
10 -3 34 11.38 5.85
10 3 -34 9.11 3.87
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10 3 34 16.32 6.56
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10 -3 -35 8.99 5.07
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10 -3 35 5.95 2.91
10 3 35 -0.86 3.29
10 3 -35 5.66 3.61
10 3 -35 4.86 3.24
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10 -3 35 8.82 5.08
10 3 35 17.85 7.89
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-10 -3 -35 1.01 3.22
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11 3 0 77.01 8.78
11 -3 0 84.44 7.26
11 3 0 66.61 8.99
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11 3 0 65.47 6.56
11 -3 0 70.28 7.66
11 3 -1 685.05 25.95
11 -3 1 660.72 20.66
11 -3 -1 663.94 19.37
11 3 1 657.17 27.26
11 3 -1 693.52 27.73
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11 3 1 641.91 20.48
-11 3 -1 667.92 21.05
11 3 -1 651.23 20.6
11 -3 1 651.08 23.38
11 -3 -1 652.27 23.04
11 3 1 668.42 25.35
11 3 2 34.68 5.82
11 3 -2 31.16 5.55
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11 3 2 27.65 4.28
-11 3 -2 27.91 4.27
11 3 -2 23.67 3.96
11 -3 2 33.72 4.78
11 -3 -2 33.13 4.36
11 3 -2 26.28 5.47
11 3 2 29.41 5.85
11 -3 2 28.63 4.96
11 -3 -2 29.29 5.05
11 3 -3 163.67 12.8
-11 3 -3 146.29 10.04
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11 -3 3 143.42 10.28
11 -3 -3 144 8.4
11 3 3 157.37 13.31
11 3 3 140.68 9.64
11 3 -3 143.49 12.98
11 -3 3 140.83 11.26
11 -3 -3 143.23 10.68
11 3 3 156.64 12.19
11 3 -3 146.18 10.04
11 -3 -4 30.97 4.89
11 3 4 27.09 5.29
11 -3 -4 35.23 4.04
11 3 4 32.15 6.03
11 3 -4 34.4 6.18
11 -3 4 35.42 5.27
11 3 -4 25.49 5.19
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11 3 4 26.97 4.03
11 -3 4 32.32 5.48
-11 3 -4 30.08 4.44
11 3 -4 28.75 4.38
11 3 -5 396.59 20.36
11 -3 5 393.71 17.84
11 3 5 399.52 16.81
11 -3 -5 390.4 12.85
11 3 5 376.18 20.7
11 3 -5 371.27 20.6
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11 3 -5 405.45 17.09
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11 -3 5 384.15 19.22
11 3 5 401.04 19.72
11 -3 -5 395.7 17.66
11 3 6 60.13 7.74
11 -3 -6 61.92 7.12
11 3 -6 58.4 8.01
11 -3 -6 59.34 4.93
11 -3 6 65.76 7.6
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11 3 6 63.94 8.86
11 3 -6 54.81 6.4
11 3 -6 65.3 8.86
11 3 6 66.3 6.98
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11 -3 6 54.47 6.44
-11 -3 6 51.2 6.15
11 -3 6 57.3 7.61
11 3 7 805.29 24.39
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11 3 -7 808.54 29.66
11 -3 7 787.24 26.62
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11 3 -7 751.98 24.13
11 -3 -7 768.96 16.86
11 3 7 809.37 30.27
11 3 -7 855.64 31.62
11 -3 7 791.43 24.66
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11 -3 7 780.36 28.15
11 3 7 810.35 28.31
11 -3 -7 786.31 24.96
11 3 -8 183.17 14.46
11 -3 8 181.41 13.16
11 -3 -8 167.51 7.65
11 3 8 174.65 14.37
11 3 -8 190.49 15.13
11 -3 8 162 11.62
-11 -3 8 170.92 11.65
11 -3 8 179.02 13.61
11 3 8 197.68 14.17
11 3 8 171.97 11.56
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11 -3 -8 168.4 11.53
11 -3 9 152.21 12.18
11 -3 -9 129.83 6.59
11 3 9 161.09 13.81
11 3 -9 149.21 13.48
11 3 -9 157.43 13.5
11 -3 9 144.9 10.93
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11 -3 9 143.93 12.42
11 3 9 156.29 12.53
11 3 9 145.97 10.85
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11 -3 -9 150.78 11.07
11 -3 -10 217.32 13.42
11 3 -10 227.12 16.35
11 -3 -10 192.27 7.9
11 3 10 229.25 16.53
11 3 -10 234.28 17.1
11 -3 10 216.41 14.95
11 -3 10 234.24 16.18
11 -3 10 224.31 13.89
-11 -3 10 236.77 14.32
11 3 10 236.92 15.64
11 3 10 246.11 14.48
-11 3 10 233.08 14.12
11 -3 -11 79.56 8.25
11 -3 11 87.47 9.94
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11 -3 11 73.43 9.24
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11 -3 12 320.07 19.45
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11 3 12 317.93 18.5
11 -3 -13 404.72 18.98
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11 3 -13 425.25 24.04
11 3 13 447.13 20.66
11 -3 13 421.24 22.73
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11 -3 13 437.4 20.68
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11 -3 -15 24.23 4.91
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13 3 0 5.48 1.32
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13 -3 -1 102.29 8.54
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13 3 -1 115.72 12.36
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13 3 1 99.88 8.08
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13 3 -1 100.07 8.01
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13 3 2 8.25 2.78
13 -3 2 9.51 2.63
13 -3 -2 11.23 2.83
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13 3 -2 14.1 4.59
13 3 -2 11.59 3.99
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13 3 -2 7.32 2.04
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13 3 2 8.44 1.89
13 -3 2 15.1 4.27
13 -3 -2 12.73 3.58
13 3 -3 189.33 15.16
13 3 3 164.14 10.4
13 -3 3 200.05 13.02
13 -3 -3 174.77 10.49
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13 3 3 185.69 15.32
13 3 -3 183.06 15.47
13 -3 3 180.46 13.74
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13 -3 -3 168.71 12.84
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13 3 4 56.15 6.15
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13 -3 -4 54.21 5.8
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13 3 -4 51.26 8.23
13 3 -4 49.39 5.94
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13 -3 4 50.93 7.4
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13 3 5 246.28 13.01
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13 -3 5 245.57 15.05
13 -3 -5 264.67 12.34
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13 3 -5 247.34 17.82
13 -3 5 241.99 16.28
13 3 5 249.41 16.86
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13 -3 -10 25.23 3.49
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13 -3 16 29.14 6.66
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13 3 16 36.37 7.66
13 3 -16 26.46 6.1
13 -3 -16 24.78 5.29
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13 -3 16 26.98 5.67
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13 -3 -17 269.83 17.69
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13 3 17 269.48 20.64
13 3 -17 257.13 20.14
13 3 17 258.34 17
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13 -3 17 258.42 20.22
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13 -3 17 256.54 17.41
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13 3 -18 160.89 16.33
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13 -3 -19 10.65 3.88
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13 3 -21 293.13 22.59
13 3 -21 310.35 23.72
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13 5 -18 14.4 5.31
13 5 18 18.25 5.7
13 5 -18 18.96 6.84
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13 -5 18 18.24 6.15
13 5 18 14.64 4.57
13 -5 18 14.23 4.94
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13 5 19 16.26 4.9
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13 -5 19 16.08 5.16
13 5 -19 18.26 6
13 5 19 20.77 6.39
13 5 -19 16.17 5.75
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13 5 19 14.26 4.6
13 -5 19 11.36 4.53
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13 5 20 38.66 8.76
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13 -5 20 28.34 7.6
13 5 -20 35.4 8.14
13 5 20 38.51 8.52
13 5 -20 32.78 8.27
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13 5 20 33.43 7.25
13 -5 20 29.04 7.41
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13 5 21 13.53 4.26
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13 -5 21 16.35 5.82
13 5 -21 17.94 5.86
13 5 21 11.51 5.16
13 5 -21 20.03 7.44
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13 5 21 10.82 4.32
13 -5 21 19.74 6.05
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13 -5 22 18.77 6.28
13 5 -22 12.02 4.83
13 5 22 13.77 5.33
13 5 -22 12.72 5.71
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13 5 22 11.12 4.32
13 -5 22 18.21 5.86
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13 5 22 11.33 4.76
13 -5 23 86.47 13.39
13 5 -23 101.41 14.49
13 5 23 94.94 13.73
13 5 -23 106.77 15.65
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13 5 23 99.28 12.71
13 -5 23 96.87 13.53
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13 5 23 106.09 14.16
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13 -5 24 36.71 9.7
13 5 -24 29.47 8.16
13 5 24 32.77 8.4
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13 5 24 37.29 8.25
13 -5 24 25.95 7.12
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13 5 24 21.71 5.98
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13 -5 25 6.67 3.65
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13 5 25 16.16 6.02
13 5 -25 20.7 8.5
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-13 5 -25 8.52 4.52
13 5 25 18.08 6.36
13 5 25 11.79 5.02
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13 -5 25 7.59 4.52
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13 -5 26 67.81 12.43
13 5 -26 62.94 11.88
13 5 26 73 12.14
13 5 -26 79.6 14.17
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13 5 26 58.79 10.51
13 5 26 66.69 11.4
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13 -5 26 60.74 11.18
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13 -5 27 19.63 7.09
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13 5 27 15.41 5.4
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13 -5 28 -0.1 2.32
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13 5 28 7.39 4.08
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13 -5 28 4.55 4.98
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13 -5 29 43.89 10.69
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14 -5 0 -0.71 1.13
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14 -5 0 -0.51 1.31
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14 -5 -1 23.85 4.41
14 -5 1 20.67 4.19
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14 5 -1 10.69 3.46
14 -5 1 30.59 5.82
14 -5 -1 25.03 5.34
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14 5 -2 53.8 9.62
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14 5 -2 34.7 6.42
14 -5 2 48.85 7.68
14 -5 -2 54.83 7.64
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14 -5 3 10.06 3.34
14 5 3 12.52 5.07
14 5 -3 8.96 4.36
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14 5 -3 7.3 3.1
14 -5 3 3.11 2.48
14 -5 -3 7.74 2.93
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14 5 3 2.46 1.77
14 5 4 6.06 3.16
14 5 -4 7.96 3.94
14 -5 4 6.59 2.51
14 5 4 2.99 1.47
14 5 -4 10.07 5.2
14 -5 4 10.06 3.87
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14 5 4 3.26 1.79
14 -5 -4 4.18 1.74
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14 5 -4 4.29 2.76
14 5 5 5.09 2.73
14 5 -5 2.49 2.31
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14 5 -5 -3.29 2.92
14 -5 5 2.14 1.45
14 5 5 3.54 2.88
14 5 -5 1.69 3
14 5 5 -2.14 2.44
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14 -5 5 3.59 2.08
14 -5 -5 4.03 2.86
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14 5 -6 0.15 2.16
14 -5 6 -2.59 1.95
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14 -5 6 1.12 1.47
14 -5 -6 -0.32 1.99
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14 5 -7 8.92 4.82
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14 5 -7 2.65 2.46
14 5 7 6.22 3.26
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14 -5 7 3.19 1.65
14 -5 -7 1.51 1.54
14 5 7 5.94 3.68
14 5 -8 30.32 6.91
14 -5 8 38.34 6.94
14 5 8 40.99 8.36
14 5 -8 35.97 8.12
14 5 8 31.76 7.07
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14 5 -8 24.26 6.25
14 -5 8 33.62 6.74
14 -5 -8 28.84 5.36
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14 5 -9 33.84 6.99
14 5 -9 42.15 8.31
14 -5 9 51.6 8.53
14 5 9 46.99 8.94
14 5 -9 49.43 9.97
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14 -5 9 45.67 8.28
14 5 9 47.37 7.81
14 -5 -9 42.09 6.66
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14 5 -10 121.46 14.3
14 5 -10 110.98 12.45
14 5 10 141.46 15.56
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14 5 10 93.42 11.2
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14 5 -10 135.87 15.75
14 -5 10 130.8 13.61
14 5 10 118.25 12.51
14 -5 -10 121.54 10.84
14 5 -11 24.42 6.28
14 -5 11 22.34 5.71
14 5 11 21.87 5.98
14 5 11 12.05 3.65
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14 5 -11 17.66 6.16
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14 5 -11 11.41 4.1
14 -5 11 19.96 5.44
14 5 11 22.57 5.58
14 -5 -11 21.9 4.8
14 -5 -12 8.56 2.78
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14 5 -12 7.01 3.76
14 5 -12 10.21 4.19
14 -5 12 9.6 4.03
14 5 12 13.26 4.98
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14 5 12 16.28 5.1
14 5 -12 15.43 5.25
14 -5 12 7.85 4.01
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14 -5 12 16.44 5.19
14 5 12 8.99 3.72
14 -5 -13 23.18 5.09
14 -5 13 40.55 8.16
14 5 -13 32.95 7.82
14 5 13 28.85 7.13
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14 5 13 32.62 7.15
14 5 -13 39.24 8.62
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14 5 -13 23.67 6.05
14 -5 13 29.29 6.87
14 -5 13 26.64 6.83
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14 5 13 34.01 6.94
14 -5 -14 17.1 4.42
14 -5 14 16.19 5.05
14 5 -14 18.88 5.9
14 5 14 16.4 4.53
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14 5 -14 15.2 4.51
14 5 14 21.62 6.31
14 5 -14 16.22 6.28
14 -5 14 21.46 6.12
14 -5 14 18.75 5.84
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14 5 14 19.43 5.33
14 -5 -15 0.66 2
14 -5 15 3.71 3.35
14 5 -15 -0.34 1.71
14 5 15 8.08 4.91
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14 5 -15 1.9 2.74
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14 5 -15 -1.01 2.13
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14 -5 15 3.02 1.92
14 -5 15 1.58 1.94
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14 -5 -16 4.24 1.29
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14 -5 16 4.11 3.16
14 5 -16 4.68 3.18
14 5 16 3.93 3.8
14 5 -16 1.53 2.88
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14 -5 16 2.79 2.64
14 -5 16 4.06 3.07
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14 5 16 0.27 1.51
14 5 17 33.07 7.9
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14 -5 17 33.24 7.79
14 5 -17 29.35 7.51
14 5 17 37.74 8.37
14 5 -17 31.43 7.69
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14 -5 17 34.04 7.83
14 -5 17 25.72 6.82
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14 5 17 38.29 7.5
14 5 18 10.07 5.18
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14 -5 18 2.27 3.05
14 5 -18 8.31 4.43
14 5 18 11.04 5.1
14 5 -18 0.69 2.88
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14 -5 18 5.91 4.15
14 5 18 4.77 3.89
14 -5 18 7.26 4.03
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14 5 19 65.37 11.27
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14 -5 19 88.95 13.19
14 5 -19 88.35 13.38
14 5 19 96.09 13.87
14 5 -19 75.42 12.66
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14 -5 19 90 13.44
14 5 19 87.88 11.84
14 -5 19 68.24 11.31
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14 5 20 39.75 8.63
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14 -5 20 26.12 7.26
14 5 -20 34.25 8.92
14 5 20 39.45 8.78
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14 5 20 32.46 7.62
14 -5 20 33.14 7.93
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14 5 21 14.96 6.51
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14 -5 21 26.18 8.04
14 5 -21 20.01 6.22
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14 5 -21 20.58 7.11
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14 5 21 21.87 5.63
14 -5 21 24.41 7.2
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14 -5 22 5.43 3.59
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14 -5 23 11.83 4.69
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14 5 23 8.11 3.93
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14 -5 24 23.48 7.4
14 5 -24 31.97 9.1
14 5 24 9.75 4.2
14 5 -24 24.97 7.99
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14 5 24 16.29 5.96
14 5 24 14.25 4.67
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14 -5 24 21.49 7.23
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14 -5 25 9.05 4.85
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14 5 -25 7.98 4.12
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14 5 25 3.13 2.43
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14 -5 25 16.33 6.64
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14 -5 26 4.79 3.12
14 5 -26 3.68 3.17
14 5 26 4.35 4.65
14 5 -26 8.1 5.43
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14 5 26 1.47 3.02
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14 -5 26 6.29 4.71
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14 -5 27 5.28 4.86
14 5 -27 1.33 3.36
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15 5 0 0.58 1.41
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15 5 1 71.77 8.94
15 -5 1 55.57 7.03
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15 5 -1 57.69 7.99
15 5 1 73.14 11.68
15 5 -1 72.7 11.3
15 -5 1 74.08 9.56
15 -5 -1 67.61 8.91
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15 5 2 75.88 9.28
15 5 2 76.26 10.35
15 5 -2 75.01 10.37
15 -5 2 61.12 7.48
15 5 2 62.73 10.7
15 5 -2 81.64 12.19
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15 5 -2 57.59 7.7
15 -5 2 66.9 8.94
15 -5 -2 70.91 8.91
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15 5 -3 -0.12 2.09
15 -5 3 6.83 3.62
15 5 3 2.26 2.97
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15 5 -3 0.84 2.09
15 -5 3 0.77 1.56
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15 5 3 -3.12 3.5
15 -5 -3 0.02 1.23
15 5 -4 477.17 26.67
15 -5 4 411.77 20.46
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15 5 4 451.34 27.93
15 5 -4 442.4 27.82
15 -5 4 401.82 22.61
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15 5 -4 426.09 22.3
15 -5 -4 406.22 20.97
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15 5 -5 -0.83 1.36
15 -5 5 3.13 2.32
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15 -5 -5 -2.65 2.62
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15 5 -5 -0.57 2.3
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15 -5 6 138.6 12.48
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15 5 6 133.85 15.41
15 -5 6 126.93 13.06
15 -5 -6 121.53 11.43
15 5 6 131.43 13.75
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15 5 8 104.63 13.5
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15 -5 -8 86.65 9.36
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15 -5 9 171.98 14.91
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15 5 -9 179.14 15.09
15 5 9 176.35 17.63
15 5 -9 180.17 18.39
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15 5 9 186.87 16.25
15 -5 -9 162.82 13.1
15 5 9 162.42 13.99
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15 5 -10 60.76 8.94
15 5 -10 60.17 9.91
15 -5 10 56.33 9.2
15 5 10 58.65 10.22
15 5 10 58.09 8.23
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15 5 -10 86.8 16.73
15 -5 10 63.88 9.78
15 5 10 64.54 9.63
15 -5 -10 59.1 8.09
15 5 -11 9.96 4.36
15 -5 11 8.73 4.05
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15 -5 11 6.84 3.41
15 5 11 9.15 3.55
15 -5 -11 3.84 1.96
15 -5 -12 25.94 5.48
15 5 -12 33.61 7.76
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15 5 12 36.13 8.12
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15 -5 12 27.45 6.87
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15 -5 -13 84.18 9.45
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15 5 -13 89.23 11.26
15 5 -13 104.87 13.53
15 -5 13 94.64 12.25
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15 5 13 97.85 13.46
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15 -5 13 90.97 11.33
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15 -5 13 84.32 11.84
15 5 13 93.88 11.68
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15 -5 14 169.97 16.55
15 5 14 196.61 19.02
15 5 -14 205.83 20.69
15 -5 14 176.45 16.29
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15 -5 14 178.87 17.32
15 5 14 186.15 16.35
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15 5 14 172.49 16.05
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15 5 -14 155.93 15.1
15 -5 -14 143.37 12.63
15 -5 -15 61.94 8.3
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15 -5 15 82.21 11.86
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15 -5 15 87.19 12.46
15 -5 15 81.82 11.39
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15 5 15 86.52 11.59
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15 5 16 329.05 25.15
15 5 -16 336.4 26.49
15 -5 16 335.08 24.26
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15 -5 -16 393.2 21.1
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15 -5 17 5.09 4.38
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15 5 17 10.08 4.74
15 5 -17 5.27 2.74
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15 5 -18 1.82 3.16
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15 -5 18 0.31 1.83
15 -5 18 2.06 1.73
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15 5 18 0.13 1.95
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15 -5 19 186.25 18.55
15 5 19 193.18 19.68
15 5 -19 203.93 20.75
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15 -5 19 189.44 19.13
15 -5 19 201.54 18.51
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15 -5 20 11.13 5.33
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15 5 20 10.13 4.91
15 5 -20 7.61 3.21
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15 -5 20 13.26 5.86
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13 6 19 0.12 2.01
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8 7 11 86.28 12.75
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8 7 12 230.87 18.36
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8 7 -12 214.9 20.27
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8 7 -12 217.3 20.42
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8 7 -13 48.04 8.48
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8 7 -13 65.66 11.46
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8 7 -14 75.74 10.75
8 7 14 75.72 10.41
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8 7 -15 52.72 9.3
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8 7 15 49.81 10.12
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8 -7 15 55.23 10.4
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8 -7 16 20 6.56
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8 -7 17 71.99 12.52
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8 -7 21 1.94 3.11
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8 -7 22 28.08 8.52
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8 -7 23 78.08 13.76
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9 -7 16 9.51 5.4
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10 7 10 230.94 19.46
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10 7 -12 59.7 10.71
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10 7 -15 62.02 10.36
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10 7 -16 167.25 19.04
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10 7 -21 69.75 13.47
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11 7 -1 0.3 1.26
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11 7 1 19.22 5.52
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11 7 -1 19.62 5.93
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11 7 4 69.56 10.89
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12 7 7 108.46 14.18
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12 7 12 229.49 20.61
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13 7 -8 0.07 1.68
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13 7 -11 94.49 12.31
13 7 11 77.65 12.55
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13 7 -11 82.53 12.48
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13 -7 19 10.46 6.25
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13 -7 20 7.19 4.5
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14 7 -2 71.3 11.07
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14 7 -5 30.73 7.41
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14 7 5 2.15 2.75
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14 7 -7 12.86 4.93
14 7 -8 108.72 13.9
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14 7 -8 103.64 14.07
14 7 8 113.02 15.16
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4 8 -8 126 16.47
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4 8 9 0.17 4.24
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4 8 -12 171 18.17
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4 8 12 158.64 18.73
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4 8 -13 58.52 11.63
4 8 -13 58.19 9.12
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4 8 13 59.93 11.61
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4 8 -15 11.69 4.74
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4 8 -16 1.61 3.27
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4 8 17 65.89 11.59
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4 8 -17 75.54 13.14
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4 -8 17 73.18 13.43
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4 8 -18 114.65 13.95
4 8 18 135.72 18
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4 -8 18 121.16 17.32
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-8 9 0 18.31 6.12
8 9 0 24.4 7.36
8 9 0 26.49 8.14
8 9 1 29.6 8.66
-8 9 1 28.19 7.88
-8 9 -1 21.65 6.54
8 9 -1 21.56 7.09
8 9 1 35.56 8.39
8 9 -1 37.04 8.93
8 9 2 4.07 2.44
-8 9 2 -2.78 4.36
8 9 2 11.35 5.63
8 9 -2 9.25 5.19
-8 9 -2 2.98 2.76
8 9 -2 3.19 3.65
8 9 3 51.48 10.38
-8 9 3 48.14 10.77
8 9 3 61.12 11.07
8 9 -3 58.89 10.74
-8 9 -3 45.27 9.79
8 9 -3 47.89 10.73
8 9 4 3.89 3.56
-8 9 4 10.11 5.41
8 9 4 19.98 6.82
8 9 -4 26.07 7.87
-8 9 -4 28.32 8.57
8 9 -4 23.34 7.03
8 9 5 26.8 7.46
-8 9 5 24.07 7.83
8 9 5 22.39 6.5
8 9 -5 30.77 8.26
-8 9 -5 14.24 4.65
8 9 -5 29.67 8.09
8 9 6 17.83 5.1
8 9 -6 53.25 10.83
-8 9 -6 73.21 13.19
8 9 -6 58.42 11.99
8 9 6 53.67 11.09
-8 9 6 59.02 12.15
8 9 7 -0.88 3.78
8 9 -7 23.08 7.59
8 9 7 4.66 5.02
-8 9 7 23.08 7.97
-8 9 -7 11.02 5.31
8 9 -7 23.28 8.37
-8 9 -8 96.3 15.44
8 9 -8 97.58 15.31
8 9 -8 107.59 15.69
8 9 8 90.97 14.66
-8 9 8 110.32 15.6
-8 9 -9 93.94 15.03
8 9 -9 74.12 13.76
8 9 -9 82.57 13.77
8 9 9 77.97 13.95
-8 9 9 94.52 15
-8 9 -10 -0.11 2.4
8 9 -10 1.04 3.98
8 9 -10 0.6 2.6
8 9 10 2.77 2.7
-8 9 10 -1.81 3.53
-9 9 0 -0.8 2.29
9 9 0 1.57 3.83
9 9 0 1.53 3.45
9 9 1 -0.88 4.46
-9 9 1 -3.98 4.73
-9 9 -1 2.49 2.35
9 9 -1 0.15 3.2
9 9 1 2.5 2
9 9 -1 3.44 2.04
9 9 2 1.52 3.58
-9 9 2 -8.61 5.71
9 9 2 -1.34 2.31
9 9 -2 -0.25 2.41
-9 9 -2 -2.99 4.31
9 9 -2 -5.6 5.95
9 9 3 15.08 5.78
-9 9 3 16.14 6.22
9 9 3 31.41 8.49
9 9 -3 21.33 6.18
-9 9 -3 25.24 7.74
9 9 -3 16.49 5.45
9 9 4 7.84 5.28
-9 9 4 5.1 4.56
9 9 4 8.51 4.66
9 9 -4 4.65 3.13
-9 9 -4 3.11 3.35
9 9 -4 4.34 3.92
9 9 5 17.39 6.9
-9 9 5 28.52 8.52
9 9 5 16.57 5.8
9 9 -5 19.41 5.67
-9 9 -5 14.49 5.75
9 9 -5 14.61 6.35
9 9 6 7.38 3.42
9 9 -6 4.79 2.6
-9 9 -6 11.48 4.7
9 9 -6 9.16 4.53
9 9 6 -3.24 7.05
-9 9 6 1.62 5.18
9 9 7 20.02 5.1
9 9 -7 60.25 11.69
-9 9 -7 58.68 11.92
9 9 -7 58.78 12.17
9 9 7 42.48 9.8
-9 9 7 44.73 10.29
10 9 0 -10.81 6.95
-10 9 0 -13.08 7.3
10 9 0 4.67 3.37
10 9 1 38.46 9.34
-10 9 1 48.68 10.86
-10 9 -1 23.5 6.66
10 9 -1 27.3 7.71
10 9 1 47.48 10.09
10 9 -1 32.42 8.21
10 9 2 50.42 10.49
-10 9 2 46.05 10.75
-10 9 -2 50.31 10.15
10 9 -2 72.29 13.09
10 9 2 63.3 11.77
10 9 -2 68.3 12.48
10 9 3 18.46 6.44
-10 9 3 16.89 6.49
10 9 3 19.18 6.77
10 9 -3 26.74 8
-10 9 -3 17.55 5.89
10 9 -3 24.42 7.2
10 9 4 6.43 4.66
-10 9 4 5.12 2.86
10 9 4 15.57 6.49
10 9 -4 11.11 4.3
-10 9 -4 1.51 4.32
10 9 -4 -1.43 5.88
0.02851 0.00321 0.00239 0.00217 AFIX
23 H40A 2 0.491580 -0.035905
0.501987 11.00000 -1.20000 H40B 2
0.539471 0.097216 0.489150 11.00000 -1.20000
AFIX 0 C41 1 0.454007
0.268945 0.508783 11.00000 0.04414 0.03572
= 0.02513 -0.00455 0.00427 -0.00495
AFIX 137 H41A 2 0.493122
0.316432 0.512890 11.00000 -1.50000 H41B
2 0.442785 0.204745 0.531779 11.00000
-1.50000 H41C 2 0.425290 0.356678
0.504729 11.00000 -1.50000 AFIX 0
C42 1 0.397934 0.073446 0.471493
11.00000 0.03634 0.03656 = 0.02963
-0.00184 0.00740 -0.00653 AFIX 23
H42A 2 0.382399 0.058569 0.498286
11.00000 -1.20000 H42B 2 0.404472
-0.036347 0.460154 11.00000 -1.20000 AFIX
0 C43 1 0.352676 0.162124
0.447325 11.00000 0.02531 0.04098 =
0.03506 0.00195 0.00487 0.00248 AFIX
23 H43A 2 0.312900 0.122637
0.454431 11.00000 -1.20000 H43B 2
0.354538 0.280460 0.453192 11.00000 -1.20000
AFIX 0 C44 1 0.330841
0.051670 0.379802 11.00000 0.03181 0.03102
= 0.04405 0.00266 -0.01525 -0.01023
C45 1 0.272279 -0.024751 0.388351
11.00000 0.03574 0.06599 = 0.05657
0.00631 -0.00492 -0.01288 AFIX 137
H45A 2 0.277074 -0.109757 0.408267
11.00000 -1.50000 H45B 2 0.256402
-0.073492 0.364412 11.00000 -1.50000 H45C
2 0.245073 0.059030 0.397964 11.00000
-1.50000 AFIX 0 C46 1
0.361285 0.050875 0.344910 11.00000 0.04181
0.02887 = 0.03832 -0.00164 -0.01397
0.00340 C47 1 0.413632 0.141894
0.352209 11.00000 0.02190 0.03407 =
0.02760 -0.00261 -0.00916 0.00112 C48
1 0.463651 0.186632 0.324850 11.00000
0.03708 0.05130 = 0.02393 0.00009
0.00028 -0.00480 AFIX 137 H48A
2 0.481373 0.289903 0.333317 11.00000
-1.50000 H48B 2 0.448395 0.198700
0.298220 11.00000 -1.50000 H48C 2
0.493494 0.100192 0.325340 11.00000 -1.50000
AFIX 0 C49 1 0.349933
-0.114896 0.249854 11.00000 0.05336 0.05532
= 0.04426 -0.00494 -0.00396 -0.00407
C50 1 0.389439 -0.143959 0.219814
11.00000 0.05336 0.05532 = 0.04426
-0.00494 -0.00396 -0.00407 AFIX 43
H50 2 0.429638 -0.114202 0.222622
11.00000 -1.20000 AFIX 0 C51
1 0.370031 -0.216220 0.185892 11.00000
0.05336 0.05532 = 0.04426 -0.00494
-0.00396 -0.00407 AFIX 43 H51
2 0.396707 -0.237943 0.165154 11.00000
-1.20000 AFIX 0 C52 1
0.311741 -0.256452 0.182400 11.00000 0.05336
0.05532 = 0.04426 -0.00494 -0.00396
-0.00407 AFIX 43 H52 2
0.299002 -0.310250 0.159300 11.00000 -1.20000
AFIX 0 C53 1 0.271780
-0.223079 0.210257 11.00000 0.05336 0.05532
= 0.04426 -0.00494 -0.00396 -0.00407
AFIX 43 H53 2 0.231049
-0.241530 0.205776 11.00000 -1.20000 AFIX
0 C54 1 0.292250 -0.158182
0.247360 11.00000 0.05336 0.05532 =
0.04426 -0.00494 -0.00396 -0.00407 AFIX
43 H54 2 0.266399 -0.146456
0.268999 11.00000 -1.20000 AFIX 0
O5 5 0.723034 0.342439 0.488505
11.00000 0.02384 0.03885 = 0.04679
0.00041 0.00104 0.00248 O6 5
0.653834 0.447087 0.453200 11.00000 0.04496
0.05082 = 0.08090 0.03130 -0.01018
-0.00023 O7 5 0.641577 0.210667
0.480334 11.00000 0.05257 0.05625 =
0.06281 0.01871 -0.01513 -0.01569 N11
4 0.672361 0.330515 0.474106 11.00000
0.02395 0.03184 = 0.02924 -0.00151
-0.00065 0.00237 O8 5 0.596580
0.787752 0.520028 11.00000 0.04413 0.06886
= 0.06097 0.02252 -0.00854 -0.01573
O9 5 0.582126 0.558622 0.548505
11.00000 0.05292 0.05548 = 0.07311
0.02187 -0.01663 -0.00630 O10 5
0.511672 0.660990 0.513257 11.00000 0.02625
0.04155 = 0.03703 -0.00403 -0.00181
-0.00325 N12 4 0.563464 0.668941
0.527430 11.00000 0.03493 0.03160 =
0.02244 -0.00052 -0.00040 0.00377 HKLF
4 REM L2-Co_a.res in Pna2(1)
REM R1 = 0.0739 for
9644 Fo > 4sig(Fo) and
0.0879 for all 11258 data
REM 713 parameters refined using
27 restraints END WGHT 0.1208
18.0670 REM Highest difference peak
2.075, deepest hole -0.841, 1-sigma
level 0.110 Q1 1 0.5044
0.1934 0.4205 11.00000 0.05 2.07
Q2 1 0.7874 0.8200 0.5805
11.00000 0.05 2.01 REM The
information below was added by
Olex2. REM REM R1 =
0.0739 for 9644 Fo >
4sig(Fo) and 0.0879 for all
61181 data REM 713 parameters
refined using n/a restraints REM
Highest difference peak 2.07, deepest
hole -0.84 REM Mean Shift
0, Max Shift 0.000. REM
+++ Tabular Listing of Refinement
Information +++ REM R1_all =
0.0879 REM R1_gt = 0.0739
REM wR_ref = 0.2079 REM
GOOF = 1.034 REM Shift_max
= 0.000 REM Shift_mean =
0 REM Reflections_all = 61181
REM Reflections_gt = 9644 REM
Parameters = 713 REM Hole
= -0.84 REM Peak =
2.07 REM Flack = 0.498(8)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical
harmonics - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.057
_oxdiff_exptl_absorpt_empirical_full_min 0.953
# start Validation Reply Form
_vrf_PLAT341_L2-Co               
;
PROBLEM: Low Bond Precision on
C-C Bonds ............... 0.01648 Ang.
RESPONSE: : Crystals were weakly
diffracting in nature and in
order to improve the thermal
parameters restrained were applied resulting
low c-c bond precision
;
# start Validation Reply Form
_vrf_PLAT973_L2-Co               
;
PROBLEM: Check Calcd Positive Resid.
Density on Co02 1.62 eA-3
RESPONSE: The alert was mainly
due to q peak that
is not assigned to any
element, the electron density appears
to be around metal centres.
;

;
'' '' '' ''
####################################################################### 
# 
# 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_L3-Cu
_database_code_depnum_ccdc_archive 'CCDC 2149922'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Cl Cu N10, F6 P, C2 H3 N'
_chemical_formula_sum            'C34 H39 Cl Cu F6 N11 P'
_chemical_formula_weight         845.72
_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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.83040(10)
_cell_length_b                   12.06690(10)
_cell_length_c                   16.5603(2)
_cell_angle_alpha                104.0100(10)
_cell_angle_beta                 96.3360(10)
_cell_angle_gamma                101.1170(10)
_cell_volume                     1844.60(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13950
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      32.2650
_cell_measurement_theta_min      2.6680
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41120
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.795
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30    8.00    --   29.89  54.00 -30.00  624
  2  ω    -69.00 118.20   0.30    8.00    --   29.89  54.00  60.00  624
  3  ω    -69.00 118.20   0.30    8.00    --   29.89  54.00  60.00  624
  4  ω    -69.00 118.20   0.30    8.00    --   29.89  54.00-150.00  624
  5  ω    -69.00  57.00   0.30    8.00    --   29.89  54.00 120.00  420
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0077127000
_diffrn_orient_matrix_UB_12      0.0020879000
_diffrn_orient_matrix_UB_13      0.0434729000
_diffrn_orient_matrix_UB_21      0.0714924000
_diffrn_orient_matrix_UB_22      0.0296065000
_diffrn_orient_matrix_UB_23      0.0055167000
_diffrn_orient_matrix_UB_31      -0.0196917000
_diffrn_orient_matrix_UB_32      0.0546808000
_diffrn_orient_matrix_UB_33      0.0091057000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10742
_reflns_number_total             12823
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         12823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.075
_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)+(0.0568P)²+0.5450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1131
_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
2.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C27(H27a,H27b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C17(H17a,H17b,H17c), C20(H20a,H20b,
 H20c), C34(H34a,H34b,H34c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16686(2) 0.12188(2) 0.13140(2) 0.02175(5) Uani 1 1 d . . . . .
Cl1 Cl 0.17720(4) -0.04508(3) 0.03470(2) 0.03127(8) Uani 1 1 d . . . . .
N1 N 0.58224(14) 0.00491(12) 0.39614(8) 0.0304(3) Uani 1 1 d . . . . .
N2 N 0.55736(13) 0.10564(11) 0.41901(8) 0.0285(2) Uani 1 1 d . . . . .
N3 N 0.32428(12) 0.14475(10) 0.24780(8) 0.0246(2) Uani 1 1 d . . . . .
N4 N 0.35093(12) 0.24819(10) 0.31066(8) 0.0246(2) Uani 1 1 d . . . . .
N5 N 0.07931(12) 0.26499(10) 0.18387(7) 0.0220(2) Uani 1 1 d . . . . .
N6 N 0.23606(12) 0.29254(11) 0.03360(8) 0.0250(2) Uani 1 1 d . . . . .
N7 N 0.29149(13) 0.22129(11) 0.07511(8) 0.0258(2) Uani 1 1 d . . . . .
N8 N 0.00690(12) 0.03693(10) 0.17541(8) 0.0241(2) Uani 1 1 d . . . . .
N9 N 0.55638(13) 0.29124(11) -0.04764(8) 0.0291(2) Uani 1 1 d . . . . .
N10 N 0.53769(14) 0.32632(12) -0.11286(9) 0.0316(3) Uani 1 1 d . . . . .
C1 C 0.7135(2) -0.12724(16) 0.43538(12) 0.0386(3) Uani 1 1 d . . . . .
H1 H 0.6691 -0.1826 0.3835 0.046 Uiso 1 1 calc R U . . .
C2 C 0.8119(2) -0.15518(19) 0.48918(14) 0.0482(4) Uani 1 1 d . . . . .
H2 H 0.8355 -0.2294 0.4738 0.058 Uiso 1 1 calc R U . . .
C3 C 0.8756(2) -0.0754(2) 0.56510(14) 0.0493(5) Uani 1 1 d . . . . .
H3 H 0.9439 -0.0942 0.6015 0.059 Uiso 1 1 calc R U . . .
C4 C 0.8400(2) 0.0322(2) 0.58806(13) 0.0466(4) Uani 1 1 d . . . . .
H4 H 0.8829 0.0863 0.6408 0.056 Uiso 1 1 calc R U . . .
C5 C 0.74241(19) 0.06173(16) 0.53492(11) 0.0374(3) Uani 1 1 d . . . . .
H5 H 0.7182 0.1356 0.5510 0.045 Uiso 1 1 calc R U . . .
C6 C 0.67987(16) -0.01800(14) 0.45747(10) 0.0307(3) Uani 1 1 d . . . . .
C7 C 0.46682(14) 0.13512(12) 0.36063(9) 0.0255(2) Uani 1 1 d . . . . .
C8 C 0.39373(14) 0.07500(12) 0.27790(9) 0.0244(2) Uani 1 1 d . . . . .
C9 C 0.38633(17) -0.04706(13) 0.22811(10) 0.0308(3) Uani 1 1 d . . . . .
H9A H 0.3244 -0.0640 0.1739 0.046 Uiso 1 1 calc R U . . .
H9B H 0.3490 -0.1021 0.2595 0.046 Uiso 1 1 calc R U . . .
H9C H 0.4807 -0.0556 0.2181 0.046 Uiso 1 1 calc R U . . .
C10 C 0.43524(14) 0.24537(12) 0.37924(9) 0.0259(3) Uani 1 1 d . . . . .
C11 C 0.47855(18) 0.34340(14) 0.45762(10) 0.0344(3) Uani 1 1 d . . . . .
H11A H 0.5402 0.4101 0.4463 0.052 Uiso 1 1 calc R U . . .
H11B H 0.5290 0.3177 0.5016 0.052 Uiso 1 1 calc R U . . .
H11C H 0.3950 0.3671 0.4767 0.052 Uiso 1 1 calc R U . . .
C12 C 0.29621(15) 0.34693(12) 0.29594(10) 0.0271(3) Uani 1 1 d . . . . .
H12A H 0.3351 0.3705 0.2484 0.033 Uiso 1 1 calc R U . . .
H12B H 0.3278 0.4144 0.3467 0.033 Uiso 1 1 calc R U . . .
C13 C 0.13607(15) 0.31720(12) 0.27582(9) 0.0251(2) Uani 1 1 d . . . . .
H13A H 0.0985 0.2613 0.3073 0.030 Uiso 1 1 calc R U . . .
H13B H 0.1022 0.3896 0.2958 0.030 Uiso 1 1 calc R U . . .
C14 C 0.09563(15) 0.36038(12) 0.14061(9) 0.0258(3) Uani 1 1 d . . . . .
H14A H 0.1839 0.4193 0.1675 0.031 Uiso 1 1 calc R U . . .
H14B H 0.0166 0.3999 0.1477 0.031 Uiso 1 1 calc R U . . .
C15 C 0.09881(15) 0.31467(13) 0.04710(9) 0.0267(3) Uani 1 1 d . . . . .
H15A H 0.0258 0.2411 0.0232 0.032 Uiso 1 1 calc R U . . .
H15B H 0.0775 0.3730 0.0175 0.032 Uiso 1 1 calc R U . . .
C16 C 0.32186(15) 0.33284(12) -0.01596(9) 0.0256(3) Uani 1 1 d . . . . .
C17 C 0.29329(17) 0.41819(14) -0.06331(10) 0.0316(3) Uani 1 1 d . . . . .
H17A H 0.2397 0.3757 -0.1194 0.047 Uiso 1 1 calc R U . . .
H17B H 0.3825 0.4659 -0.0691 0.047 Uiso 1 1 calc R U . . .
H17C H 0.2388 0.4692 -0.0326 0.047 Uiso 1 1 calc R U . . .
C18 C 0.43859(15) 0.28332(13) -0.00711(9) 0.0269(3) Uani 1 1 d . . . . .
C19 C 0.41680(15) 0.21692(13) 0.05153(9) 0.0269(3) Uani 1 1 d . . . . .
C20 C 0.51381(17) 0.15213(16) 0.08529(12) 0.0356(3) Uani 1 1 d . . . . .
H20A H 0.5560 0.1949 0.1437 0.053 Uiso 1 1 calc R U . . .
H20B H 0.5881 0.1452 0.0508 0.053 Uiso 1 1 calc R U . . .
H20C H 0.4612 0.0737 0.0837 0.053 Uiso 1 1 calc R U . . .
C21 C 0.65414(16) 0.33568(13) -0.15668(10) 0.0283(3) Uani 1 1 d . . . . .
C22 C 0.79019(16) 0.33327(14) -0.12394(11) 0.0321(3) Uani 1 1 d . . . . .
H22 H 0.8118 0.3273 -0.0680 0.039 Uiso 1 1 calc R U . . .
C23 C 0.89354(17) 0.33977(15) -0.17463(13) 0.0377(4) Uani 1 1 d . . . . .
H23 H 0.9867 0.3390 -0.1528 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8629(2) 0.34737(15) -0.25639(13) 0.0406(4) Uani 1 1 d . . . . .
H24 H 0.9342 0.3500 -0.2906 0.049 Uiso 1 1 calc R U . . .
C25 C 0.7280(2) 0.35109(15) -0.28830(11) 0.0388(4) Uani 1 1 d . . . . .
H25 H 0.7069 0.3565 -0.3444 0.047 Uiso 1 1 calc R U . . .
C26 C 0.62339(18) 0.34686(14) -0.23810(10) 0.0328(3) Uani 1 1 d . . . . .
H26 H 0.5315 0.3516 -0.2593 0.039 Uiso 1 1 calc R U . . .
C27 C -0.07375(14) 0.21219(12) 0.17510(9) 0.0242(2) Uani 1 1 d . . . . .
H27A H -0.1206 0.2025 0.1169 0.029 Uiso 1 1 calc R U . . .
H27B H -0.1171 0.2650 0.2146 0.029 Uiso 1 1 calc R U . . .
C28 C -0.09362(14) 0.09560(12) 0.19392(9) 0.0242(2) Uani 1 1 d . . . . .
C29 C -0.21032(16) 0.04853(15) 0.22588(11) 0.0328(3) Uani 1 1 d . . . . .
H29 H -0.2802 0.0914 0.2388 0.039 Uiso 1 1 calc R U . . .
C30 C -0.22191(17) -0.06231(15) 0.23828(12) 0.0361(3) Uani 1 1 d . . . . .
H30 H -0.3007 -0.0966 0.2596 0.043 Uiso 1 1 calc R U . . .
C31 C -0.11788(17) -0.12279(14) 0.21941(11) 0.0332(3) Uani 1 1 d . . . . .
H31 H -0.1238 -0.1985 0.2279 0.040 Uiso 1 1 calc R U . . .
C32 C -0.00517(16) -0.07035(13) 0.18790(10) 0.0292(3) Uani 1 1 d . . . . .
H32 H 0.0661 -0.1116 0.1746 0.035 Uiso 1 1 calc R U . . .
P1 P 0.27862(5) 0.50523(4) 0.71782(3) 0.03873(10) Uani 1 1 d . . . . .
F1 F 0.41602(14) 0.53915(12) 0.78766(9) 0.0575(3) Uani 1 1 d . . . . .
F2 F 0.37129(18) 0.46925(15) 0.64717(9) 0.0710(4) Uani 1 1 d . . . . .
F3 F 0.31038(17) 0.63710(13) 0.70967(11) 0.0696(4) Uani 1 1 d . . . . .
F4 F 0.14214(17) 0.4719(2) 0.64917(13) 0.0982(7) Uani 1 1 d . . . . .
F5 F 0.18935(17) 0.54096(14) 0.79104(11) 0.0734(5) Uani 1 1 d . . . . .
F6 F 0.24807(16) 0.37424(11) 0.72741(9) 0.0567(3) Uani 1 1 d . . . . .
N11 N 0.1783(2) 0.5184(2) 0.45112(13) 0.0721(7) Uani 1 1 d . . . . .
C33 C 0.1485(2) 0.5945(2) 0.49537(13) 0.0509(5) Uani 1 1 d . . . . .
C34 C 0.1126(3) 0.6905(2) 0.55336(18) 0.0624(6) Uani 1 1 d . . . . .
H34A H 0.1060 0.7532 0.5260 0.094 Uiso 1 1 calc R U . . .
H34B H 0.1855 0.7205 0.6037 0.094 Uiso 1 1 calc R U . . .
H34C H 0.0221 0.6629 0.5698 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2774(4) . ?
Cu1 N3 2.2596(12) . ?
Cu1 N5 2.1189(11) . ?
Cu1 N7 2.0089(12) . ?
Cu1 N8 2.0120(12) . ?
N1 N2 1.2621(18) . ?
N1 C6 1.4326(19) . ?
N2 C7 1.3972(19) . ?
N3 N4 1.3764(15) . ?
N3 C8 1.3314(18) . ?
N4 C10 1.3416(18) . ?
N4 C12 1.4585(18) . ?
N5 C13 1.4964(17) . ?
N5 C14 1.4891(18) . ?
N5 C27 1.4927(17) . ?
N6 N7 1.3758(17) . ?
N6 C15 1.4554(18) . ?
N6 C16 1.3452(18) . ?
N7 C19 1.3394(18) . ?
N8 C28 1.3428(17) . ?
N8 C32 1.3449(19) . ?
N9 N10 1.2598(19) . ?
N9 C18 1.4001(18) . ?
N10 C21 1.4222(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(3) . ?
C1 C6 1.394(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(2) . ?
C7 C8 1.4212(19) . ?
C7 C10 1.3939(19) . ?
C8 C9 1.4872(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.485(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5253(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.486(2) . ?
C16 C18 1.402(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.410(2) . ?
C19 C20 1.488(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.395(2) . ?
C21 C26 1.393(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(2) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.495(2) . ?
C28 C29 1.395(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(2) . ?
C32 H32 0.9500 . ?
P1 F1 1.5945(14) . ?
P1 F2 1.5902(14) . ?
P1 F3 1.6030(14) . ?
P1 F4 1.5774(16) . ?
P1 F5 1.5982(14) . ?
P1 F6 1.6008(13) . ?
N11 C33 1.136(3) . ?
C33 C34 1.443(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 Cl1 108.01(3) . . ?
N5 Cu1 Cl1 155.61(3) . . ?
N5 Cu1 N3 95.74(4) . . ?
N7 Cu1 Cl1 91.37(4) . . ?
N7 Cu1 N3 97.50(5) . . ?
N7 Cu1 N5 90.95(5) . . ?
N7 Cu1 N8 166.68(5) . . ?
N8 Cu1 Cl1 92.26(3) . . ?
N8 Cu1 N3 93.56(5) . . ?
N8 Cu1 N5 80.53(5) . . ?
N2 N1 C6 113.13(13) . . ?
N1 N2 C7 115.97(12) . . ?
N4 N3 Cu1 118.51(8) . . ?
C8 N3 Cu1 135.04(9) . . ?
C8 N3 N4 106.03(11) . . ?
N3 N4 C12 120.01(11) . . ?
C10 N4 N3 112.15(11) . . ?
C10 N4 C12 127.72(12) . . ?
C13 N5 Cu1 111.68(8) . . ?
C14 N5 Cu1 115.10(8) . . ?
C14 N5 C13 108.79(11) . . ?
C14 N5 C27 108.45(11) . . ?
C27 N5 Cu1 104.44(8) . . ?
C27 N5 C13 108.05(10) . . ?
N7 N6 C15 119.03(11) . . ?
C16 N6 N7 112.24(11) . . ?
C16 N6 C15 128.73(12) . . ?
N6 N7 Cu1 119.43(9) . . ?
C19 N7 Cu1 132.52(10) . . ?
C19 N7 N6 106.24(11) . . ?
C28 N8 Cu1 115.30(9) . . ?
C28 N8 C32 119.14(12) . . ?
C32 N8 Cu1 125.55(10) . . ?
N10 N9 C18 112.67(13) . . ?
N9 N10 C21 115.00(13) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.02(18) . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.12(18) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.98(17) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.63(19) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.44(17) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N1 115.94(14) . . ?
C1 C6 C5 119.78(15) . . ?
C5 C6 N1 124.26(15) . . ?
N2 C7 C8 133.53(13) . . ?
C10 C7 N2 120.31(13) . . ?
C10 C7 C8 106.14(12) . . ?
N3 C8 C7 109.53(12) . . ?
N3 C8 C9 121.59(13) . . ?
C7 C8 C9 128.87(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C7 106.13(12) . . ?
N4 C10 C11 123.98(13) . . ?
C7 C10 C11 129.87(14) . . ?
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 . . ?
N4 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
N4 C12 C13 112.12(12) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
N5 C13 C12 113.60(11) . . ?
N5 C13 H13A 108.8 . . ?
N5 C13 H13B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N5 C14 H14A 109.2 . . ?
N5 C14 H14B 109.2 . . ?
N5 C14 C15 112.22(11) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
N6 C15 C14 110.72(12) . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N6 C16 C17 123.76(13) . . ?
N6 C16 C18 105.40(12) . . ?
C18 C16 C17 130.72(13) . . ?
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 . . ?
N9 C18 C16 129.61(14) . . ?
N9 C18 C19 123.39(13) . . ?
C16 C18 C19 106.98(12) . . ?
N7 C19 C18 109.08(13) . . ?
N7 C19 C20 123.19(13) . . ?
C18 C19 C20 127.72(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N10 124.73(14) . . ?
C26 C21 N10 114.79(14) . . ?
C26 C21 C22 120.48(14) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.78(16) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.07(16) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.93(15) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.96(17) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.72(16) . . ?
C25 C26 H26 120.1 . . ?
N5 C27 H27A 109.7 . . ?
N5 C27 H27B 109.7 . . ?
N5 C27 C28 109.92(11) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N8 C28 C27 115.28(12) . . ?
N8 C28 C29 121.89(13) . . ?
C29 C28 C27 122.79(13) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.49(14) . . ?
C30 C29 H29 120.8 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.63(14) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.57(15) . . ?
C32 C31 H31 120.7 . . ?
N8 C32 C31 122.28(14) . . ?
N8 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
F1 P1 F3 89.41(8) . . ?
F1 P1 F5 89.07(9) . . ?
F1 P1 F6 89.82(8) . . ?
F2 P1 F1 89.18(9) . . ?
F2 P1 F3 90.26(9) . . ?
F2 P1 F5 178.14(10) . . ?
F2 P1 F6 90.14(8) . . ?
F4 P1 F1 179.64(12) . . ?
F4 P1 F2 91.18(11) . . ?
F4 P1 F3 90.57(10) . . ?
F4 P1 F5 90.56(12) . . ?
F4 P1 F6 90.19(10) . . ?
F5 P1 F3 90.36(8) . . ?
F5 P1 F6 89.21(8) . . ?
F6 P1 F3 179.13(9) . . ?
N11 C33 C34 178.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N3 N4 C10 173.76(9) . . . . ?
Cu1 N3 N4 C12 -9.88(16) . . . . ?
Cu1 N3 C8 C7 -172.75(10) . . . . ?
Cu1 N3 C8 C9 6.0(2) . . . . ?
Cu1 N5 C13 C12 51.24(13) . . . . ?
Cu1 N5 C14 C15 30.26(14) . . . . ?
Cu1 N5 C27 C28 39.85(12) . . . . ?
Cu1 N7 C19 C18 162.42(11) . . . . ?
Cu1 N7 C19 C20 -18.4(2) . . . . ?
Cu1 N8 C28 C27 2.70(15) . . . . ?
Cu1 N8 C28 C29 -179.30(12) . . . . ?
Cu1 N8 C32 C31 179.22(12) . . . . ?
N1 N2 C7 C8 -0.2(2) . . . . ?
N1 N2 C7 C10 -178.59(14) . . . . ?
N2 N1 C6 C1 -179.00(15) . . . . ?
N2 N1 C6 C5 -0.1(2) . . . . ?
N2 C7 C8 N3 -177.64(15) . . . . ?
N2 C7 C8 C9 3.8(3) . . . . ?
N2 C7 C10 N4 177.96(13) . . . . ?
N2 C7 C10 C11 -3.4(2) . . . . ?
N3 N4 C10 C7 0.49(16) . . . . ?
N3 N4 C10 C11 -178.28(14) . . . . ?
N3 N4 C12 C13 60.71(17) . . . . ?
N4 N3 C8 C7 -0.63(16) . . . . ?
N4 N3 C8 C9 178.10(13) . . . . ?
N4 C12 C13 N5 -88.49(15) . . . . ?
N5 C14 C15 N6 -78.15(14) . . . . ?
N5 C27 C28 N8 -30.12(16) . . . . ?
N5 C27 C28 C29 151.90(14) . . . . ?
N6 N7 C19 C18 -1.65(16) . . . . ?
N6 N7 C19 C20 177.49(14) . . . . ?
N6 C16 C18 N9 176.55(14) . . . . ?
N6 C16 C18 C19 -1.92(16) . . . . ?
N7 N6 C15 C14 53.83(17) . . . . ?
N7 N6 C16 C17 -175.50(13) . . . . ?
N7 N6 C16 C18 0.98(16) . . . . ?
N8 C28 C29 C30 -0.3(2) . . . . ?
N9 N10 C21 C22 -14.1(2) . . . . ?
N9 N10 C21 C26 165.37(14) . . . . ?
N9 C18 C19 N7 -176.33(13) . . . . ?
N9 C18 C19 C20 4.6(2) . . . . ?
N10 N9 C18 C16 -16.7(2) . . . . ?
N10 N9 C18 C19 161.52(14) . . . . ?
N10 C21 C22 C23 178.09(14) . . . . ?
N10 C21 C26 C25 -176.97(14) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C1 C6 N1 177.12(17) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 N1 -177.31(17) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C6 N1 N2 C7 177.73(13) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C8 N3 N4 C10 0.09(16) . . . . ?
C8 N3 N4 C12 176.45(12) . . . . ?
C8 C7 C10 N4 -0.84(16) . . . . ?
C8 C7 C10 C11 177.84(15) . . . . ?
C10 N4 C12 C13 -123.55(15) . . . . ?
C10 C7 C8 N3 0.93(16) . . . . ?
C10 C7 C8 C9 -177.68(15) . . . . ?
C12 N4 C10 C7 -175.53(13) . . . . ?
C12 N4 C10 C11 5.7(2) . . . . ?
C13 N5 C14 C15 156.45(11) . . . . ?
C13 N5 C27 C28 -79.18(13) . . . . ?
C14 N5 C13 C12 -76.89(14) . . . . ?
C14 N5 C27 C28 163.06(11) . . . . ?
C15 N6 N7 Cu1 13.70(17) . . . . ?
C15 N6 N7 C19 -179.73(12) . . . . ?
C15 N6 C16 C17 4.7(2) . . . . ?
C15 N6 C16 C18 -178.86(13) . . . . ?
C16 N6 N7 Cu1 -166.15(9) . . . . ?
C16 N6 N7 C19 0.42(16) . . . . ?
C16 N6 C15 C14 -126.34(15) . . . . ?
C16 C18 C19 N7 2.26(17) . . . . ?
C16 C18 C19 C20 -176.82(15) . . . . ?
C17 C16 C18 N9 -7.3(3) . . . . ?
C17 C16 C18 C19 174.21(15) . . . . ?
C18 N9 N10 C21 -179.84(12) . . . . ?
C21 C22 C23 C24 -0.6(2) . . . . ?
C22 C21 C26 C25 2.5(2) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C21 -1.7(2) . . . . ?
C26 C21 C22 C23 -1.3(2) . . . . ?
C27 N5 C13 C12 165.57(11) . . . . ?
C27 N5 C14 C15 -86.27(13) . . . . ?
C27 C28 C29 C30 177.59(15) . . . . ?
C28 N8 C32 C31 -0.1(2) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C30 C31 C32 N8 0.3(3) . . . . ?
C32 N8 C28 C27 -177.92(13) . . . . ?
C32 N8 C28 C29 0.1(2) . . . . ?


_oxdiff_exptl_absorpt_empirical_full_min 0.952
####################################################################### 
# 
# 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_L1-Ni
_database_code_depnum_ccdc_archive 'CCDC 2149917'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2020-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H31 Cl2 N9 Ni, C2 H3 N'
_chemical_formula_sum            'C28 H34 Cl2 N10 Ni'
_chemical_formula_weight         640.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H34 Cl2 N10 Ni'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.8157(9)
_cell_length_b                   18.6896(14)
_cell_length_c                   57.081(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12605.1(16)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    8673
_cell_measurement_temperature    100.01(2)
_cell_measurement_theta_max      23.7000
_cell_measurement_theta_min      2.4990
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            62405
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         2.605
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   30.00    --   29.89  54.00 -30.00  624
  2  ω    -68.00  65.20   0.30   30.00    --   29.89  54.00 150.00  444
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0038647000
_diffrn_orient_matrix_UB_12      -0.0104238000
_diffrn_orient_matrix_UB_13      -0.0119328000
_diffrn_orient_matrix_UB_21      0.0106735000
_diffrn_orient_matrix_UB_22      0.0358341000
_diffrn_orient_matrix_UB_23      -0.0034712000
_diffrn_orient_matrix_UB_31      0.0588967000
_diffrn_orient_matrix_UB_32      -0.0070483000
_diffrn_orient_matrix_UB_33      -0.0000920000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7421
_reflns_number_total             11155
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.103
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.056
_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)+(0.0932P)²+42.2467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.2145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N8-N9
 1.27 with sigma of 0.02
 N18-N19
 1.29 with sigma of 0.02
 C7-N2
 1.6 with sigma of 0.02
 N8-C18
 1.6 with sigma of 0.02
 C35-N12
 1.6 with sigma of 0.02
 C46-C44
 1.45 with sigma of 0.02
3. Rigid bond restraints
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C49, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of
0.008 and sigma for terminal atoms of 0.016 within 2A
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with sigma of
0.008 and sigma for terminal atoms of 0.016 within 2A
Uanis(N8) \\sim Ueq, Uanis(N9) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(N18) \\sim Ueq, Uanis(N19) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C54) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(N19) = Uanis(N18) = Uanis(N12) = Uanis(N11) = Uanis(N1) = Uanis(N2) =
Uanis(N8) = Uanis(N9)
5.a Ternary CH refined with riding coordinates:
 N5(H5), N15(H15)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C40(H40a,
 H40b), C41(H41a,H41b), C42(H42a,H42b), C43(H43a,H43b)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5a), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54)
5.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C17(H17a,H17b,H17c), C20(H20a,H20b,
 H20c), C37(H37a,H37b,H37c), C39(H39a,H39b,H39c), C45(H45a,H45b,H45c), C48(H48a,
 H48b,H48c), C28(H28a,H28b,H28c), C56(H56a,H56b,H56c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.68815(6) 0.63248(4) 0.38401(2) 0.02223(19) Uani 1 1 d . . . . .
Cl1 Cl 0.80180(12) 0.71306(7) 0.40405(2) 0.0288(3) Uani 1 1 d . . . . .
Cl2 Cl 0.67194(13) 0.53537(8) 0.35856(3) 0.0323(3) Uani 1 1 d . . . . .
N1 N 0.8718(5) 0.4063(3) 0.44748(10) 0.0446(5) Uani 1 1 d . . . . .
N2 N 0.7822(5) 0.4310(3) 0.45547(10) 0.0446(5) Uani 1 1 d D . . . .
N3 N 0.6834(4) 0.5628(3) 0.41316(8) 0.0274(11) Uani 1 1 d . . . . .
N4 N 0.6046(4) 0.5627(2) 0.43066(8) 0.0279(11) Uani 1 1 d . . . . .
N5 N 0.5331(4) 0.6710(2) 0.39209(8) 0.0263(10) Uani 1 1 d . . . . .
H5 H 0.4760 0.6373 0.3853 0.032 Uiso 1 1 calc R U . . .
N6 N 0.6238(4) 0.7401(3) 0.34493(8) 0.0307(11) Uani 1 1 d . . . . .
N7 N 0.7057(4) 0.6973(2) 0.35425(8) 0.0271(11) Uani 1 1 d . . . . .
N8 N 0.8632(5) 0.7832(3) 0.30782(10) 0.0446(5) Uani 1 1 d D U . . .
N9 N 0.8290(5) 0.8296(3) 0.29515(10) 0.0446(5) Uani 1 1 d D U . . .
C1 C 1.0157(6) 0.3194(3) 0.45449(12) 0.0397(16) Uani 1 1 d . . . . .
H1 H 1.0417 0.3293 0.4391 0.048 Uiso 1 1 calc R U . . .
C2 C 1.0715(6) 0.2690(3) 0.46835(12) 0.0411(16) Uani 1 1 d . . . . .
H2 H 1.1354 0.2439 0.4625 0.049 Uiso 1 1 calc R U . . .
C3 C 1.0324(6) 0.2560(3) 0.49078(11) 0.0395(16) Uani 1 1 d . . . . .
H3 H 1.0691 0.2209 0.5001 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9426(6) 0.2924(3) 0.49985(12) 0.0425(17) Uani 1 1 d . . . . .
H4 H 0.9191 0.2841 0.5155 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8851(6) 0.3421(3) 0.48582(12) 0.0398(15) Uani 1 1 d . . . . .
H5A H 0.8208 0.3668 0.4917 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9235(6) 0.3544(3) 0.46325(11) 0.0366(15) Uani 1 1 d . . . . .
C7 C 0.7309(5) 0.4840(3) 0.44084(10) 0.0302(13) Uani 1 1 d D . . . .
C8 C 0.7626(5) 0.5157(3) 0.41919(10) 0.0288(13) Uani 1 1 d . . . . .
C9 C 0.8665(5) 0.5045(3) 0.40502(11) 0.0359(14) Uani 1 1 d . . . . .
H9A H 0.8644 0.4568 0.3979 0.054 Uiso 1 1 calc R U . . .
H9B H 0.9332 0.5085 0.4151 0.054 Uiso 1 1 calc R U . . .
H9C H 0.8705 0.5408 0.3927 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6311(5) 0.5145(3) 0.44750(10) 0.0322(14) Uani 1 1 d . . . . .
C11 C 0.5630(6) 0.5057(3) 0.46940(10) 0.0366(15) Uani 1 1 d . . . . .
H11A H 0.5558 0.5520 0.4773 0.055 Uiso 1 1 calc R U . . .
H11B H 0.6010 0.4717 0.4798 0.055 Uiso 1 1 calc R U . . .
H11C H 0.4876 0.4876 0.4654 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4988(5) 0.6024(3) 0.42854(10) 0.0301(13) Uani 1 1 d . . . . .
H12A H 0.4652 0.6078 0.4443 0.036 Uiso 1 1 calc R U . . .
H12B H 0.4454 0.5740 0.4189 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5114(5) 0.6757(3) 0.41764(9) 0.0292(13) Uani 1 1 d . . . . .
H13A H 0.4414 0.7036 0.4204 0.035 Uiso 1 1 calc R U . . .
H13B H 0.5748 0.7012 0.4253 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5123(5) 0.7422(3) 0.38163(10) 0.0340(14) Uani 1 1 d . . . . .
H14A H 0.5724 0.7757 0.3867 0.041 Uiso 1 1 calc R U . . .
H14B H 0.4388 0.7609 0.3873 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5109(5) 0.7375(4) 0.35509(11) 0.0375(15) Uani 1 1 d . . . . .
H15A H 0.4736 0.6923 0.3504 0.045 Uiso 1 1 calc R U . . .
H15B H 0.4655 0.7776 0.3488 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6618(6) 0.7795(3) 0.32665(10) 0.0351(15) Uani 1 1 d . . . . .
C17 C 0.5885(7) 0.8294(4) 0.31317(13) 0.0524(19) Uani 1 1 d . . . . .
H17A H 0.5772 0.8107 0.2973 0.079 Uiso 1 1 calc R U . . .
H17B H 0.6249 0.8764 0.3123 0.079 Uiso 1 1 calc R U . . .
H17C H 0.5151 0.8340 0.3210 0.079 Uiso 1 1 calc R U . . .
C18 C 0.7751(5) 0.7613(3) 0.32432(10) 0.0325(14) Uani 1 1 d D U . . .
C19 C 0.7993(5) 0.7097(3) 0.34192(10) 0.0266(12) Uani 1 1 d . U . . .
C20 C 0.9074(5) 0.6732(3) 0.34673(11) 0.0350(14) Uani 1 1 d . . . . .
H20A H 0.9335 0.6858 0.3625 0.053 Uiso 1 1 calc R U . . .
H20B H 0.9640 0.6882 0.3352 0.053 Uiso 1 1 calc R U . . .
H20C H 0.8965 0.6213 0.3457 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9229(8) 0.8514(5) 0.27921(14) 0.0707(19) Uani 1 1 d . U . . .
C22 C 1.0174(9) 0.8121(5) 0.27434(15) 0.078(2) Uani 1 1 d . U . . .
H22 H 1.0297 0.7674 0.2818 0.094 Uiso 1 1 calc R U . . .
C23 C 1.0997(9) 0.8397(5) 0.25733(15) 0.078(2) Uani 1 1 d . U . . .
H23 H 1.1672 0.8144 0.2537 0.094 Uiso 1 1 calc R U . . .
C24 C 1.0739(8) 0.9045(5) 0.24695(14) 0.0678(19) Uani 1 1 d . U . . .
H24 H 1.1230 0.9231 0.2353 0.081 Uiso 1 1 calc R U . . .
C25 C 0.9777(8) 0.9430(6) 0.25313(15) 0.0735(19) Uani 1 1 d . U . . .
H25 H 0.9630 0.9880 0.2460 0.088 Uiso 1 1 calc R U . . .
C26 C 0.9046(8) 0.9164(6) 0.26933(15) 0.0753(19) Uani 1 1 d . U . . .
H26 H 0.8402 0.9436 0.2738 0.090 Uiso 1 1 calc R U . . .
Ni2 Ni 1.31001(6) 0.44901(4) 0.37183(2) 0.0237(2) Uani 1 1 d . . . . .
Cl3 Cl 1.23556(13) 0.33357(8) 0.37173(3) 0.0400(4) Uani 1 1 d . . . . .
Cl4 Cl 1.31701(11) 0.57446(7) 0.37537(3) 0.0283(3) Uani 1 1 d . . . . .
N11 N 1.2409(5) 0.4202(3) 0.47403(10) 0.0446(5) Uani 1 1 d . . . . .
N12 N 1.3204(5) 0.3806(3) 0.46644(10) 0.0446(5) Uani 1 1 d D . . . .
N13 N 1.3625(4) 0.4334(2) 0.40564(8) 0.0269(11) Uani 1 1 d . . . . .
N14 N 1.4551(4) 0.3912(2) 0.41100(8) 0.0238(10) Uani 1 1 d . . . . .
N15 N 1.4631(4) 0.4280(2) 0.35801(7) 0.0245(10) Uani 1 1 d . . . . .
H15 H 1.5103 0.4719 0.3602 0.029 Uiso 1 1 calc R U . . .
N16 N 1.2869(5) 0.4835(3) 0.31992(9) 0.0346(12) Uani 1 1 d . . . . .
N17 N 1.2318(4) 0.4676(3) 0.34039(8) 0.0332(12) Uani 1 1 d . . . . .
N18 N 0.9825(5) 0.5341(3) 0.30796(10) 0.0446(5) Uani 1 1 d D U . . .
N19 N 0.9941(5) 0.5644(3) 0.29069(10) 0.0446(5) Uani 1 1 d D U . . .
C29 C 1.2583(5) 0.3497(3) 0.51123(10) 0.0281(13) Uani 1 1 d . . . . .
H29 H 1.3205 0.3229 0.5054 0.034 Uiso 1 1 calc R U . . .
C30 C 1.2155(5) 0.3364(3) 0.53332(10) 0.0295(13) Uani 1 1 d . . . . .
H30 H 1.2492 0.3006 0.5429 0.035 Uiso 1 1 calc R U . . .
C31 C 1.1240(5) 0.3749(3) 0.54155(10) 0.0315(14) Uani 1 1 d . . . . .
H31 H 1.0941 0.3642 0.5566 0.038 Uiso 1 1 calc R U . . .
C32 C 1.0754(5) 0.4283(3) 0.52840(10) 0.0339(14) Uani 1 1 d . . . . .
H32 H 1.0133 0.4550 0.5344 0.041 Uiso 1 1 calc R U . . .
C33 C 1.1187(5) 0.4427(3) 0.50618(10) 0.0279(13) Uani 1 1 d . . . . .
H33 H 1.0862 0.4797 0.4970 0.034 Uiso 1 1 calc R U . . .
C34 C 1.2080(5) 0.4038(3) 0.49753(9) 0.0254(12) Uani 1 1 d . . . . .
C35 C 1.3510(5) 0.3957(3) 0.44264(9) 0.0240(12) Uani 1 1 d D . . . .
C36 C 1.4502(5) 0.3675(3) 0.43344(9) 0.0250(12) Uani 1 1 d . . . . .
C37 C 1.5368(5) 0.3223(3) 0.44477(10) 0.0278(12) Uani 1 1 d . . . . .
H37A H 1.5561 0.2823 0.4344 0.042 Uiso 1 1 calc R U . . .
H37B H 1.5071 0.3037 0.4596 0.042 Uiso 1 1 calc R U . . .
H37C H 1.6048 0.3509 0.4478 0.042 Uiso 1 1 calc R U . . .
C38 C 1.2994(5) 0.4360(3) 0.42488(10) 0.0263(12) Uani 1 1 d . . . . .
C39 C 1.1878(5) 0.4750(3) 0.42491(11) 0.0325(14) Uani 1 1 d . . . . .
H39A H 1.1953 0.5196 0.4338 0.049 Uiso 1 1 calc R U . . .
H39B H 1.1299 0.4448 0.4322 0.049 Uiso 1 1 calc R U . . .
H39C H 1.1657 0.4859 0.4088 0.049 Uiso 1 1 calc R U . . .
C40 C 1.5519(5) 0.3884(3) 0.39525(9) 0.0253(12) Uani 1 1 d . . . . .
H40A H 1.6067 0.3529 0.4013 0.030 Uiso 1 1 calc R U . . .
H40B H 1.5897 0.4357 0.3953 0.030 Uiso 1 1 calc R U . . .
C41 C 1.5220(5) 0.3689(3) 0.37019(10) 0.0283(13) Uani 1 1 d . . . . .
H41A H 1.5921 0.3569 0.3615 0.034 Uiso 1 1 calc R U . . .
H41B H 1.4729 0.3260 0.3702 0.034 Uiso 1 1 calc R U . . .
C42 C 1.4579(6) 0.4140(3) 0.33245(10) 0.0341(14) Uani 1 1 d . . . . .
H42A H 1.4104 0.3712 0.3296 0.041 Uiso 1 1 calc R U . . .
H42B H 1.5350 0.4037 0.3266 0.041 Uiso 1 1 calc R U . . .
C43 C 1.4089(6) 0.4776(3) 0.31906(11) 0.0383(15) Uani 1 1 d . . . . .
H43A H 1.4422 0.5221 0.3255 0.046 Uiso 1 1 calc R U . . .
H43B H 1.4325 0.4739 0.3025 0.046 Uiso 1 1 calc R U . . .
C44 C 1.2155(7) 0.5099(3) 0.30386(11) 0.0449(18) Uani 1 1 d D . . . .
C45 C 1.2556(8) 0.5311(4) 0.27994(12) 0.058(2) Uani 1 1 d . . . . .
H45A H 1.3290 0.5552 0.2812 0.088 Uiso 1 1 calc R U . . .
H45B H 1.2005 0.5636 0.2728 0.088 Uiso 1 1 calc R U . . .
H45C H 1.2635 0.4883 0.2702 0.088 Uiso 1 1 calc R U . . .
C46 C 1.1065(6) 0.5104(4) 0.31393(12) 0.0410(16) Uani 1 1 d D U . . .
C47 C 1.1227(6) 0.4829(3) 0.33688(11) 0.0385(15) Uani 1 1 d . U . . .
C48 C 1.0377(6) 0.4763(4) 0.35586(12) 0.0463(17) Uani 1 1 d . . . . .
H48A H 1.0569 0.4355 0.3659 0.069 Uiso 1 1 calc R U . . .
H48B H 0.9625 0.4689 0.3490 0.069 Uiso 1 1 calc R U . . .
H48C H 1.0373 0.5202 0.3653 0.069 Uiso 1 1 calc R U . . .
C49 C 0.8717(6) 0.5905(4) 0.28705(14) 0.0518(15) Uani 1 1 d . U . . .
C50 C 0.8704(7) 0.6347(4) 0.26772(14) 0.0576(15) Uani 1 1 d . U . . .
H50 H 0.9380 0.6422 0.2590 0.069 Uiso 1 1 calc R U . . .
C51 C 0.7739(7) 0.6674(4) 0.26104(13) 0.0561(15) Uani 1 1 d . U . . .
H51 H 0.7746 0.6981 0.2478 0.067 Uiso 1 1 calc R U . . .
C52 C 0.6760(7) 0.6574(4) 0.27296(12) 0.0482(14) Uani 1 1 d . U . . .
H52 H 0.6089 0.6814 0.2682 0.058 Uiso 1 1 calc R U . . .
C53 C 0.6744(6) 0.6121(4) 0.29206(13) 0.0455(14) Uani 1 1 d . U . . .
H53 H 0.6055 0.6046 0.3003 0.055 Uiso 1 1 calc R U . . .
C54 C 0.7704(6) 0.5778(4) 0.29932(13) 0.0491(14) Uani 1 1 d . U . . .
H54 H 0.7688 0.5461 0.3123 0.059 Uiso 1 1 calc R U . . .
N10 N 0.3888(7) 0.6883(5) 0.29929(14) 0.086(3) Uani 1 1 d . . . . .
C27 C 0.3096(7) 0.6904(5) 0.31155(14) 0.056(2) Uani 1 1 d . . . . .
C28 C 0.2123(7) 0.6929(5) 0.32702(14) 0.059(2) Uani 1 1 d . . . . .
H28A H 0.1430 0.6861 0.3179 0.089 Uiso 1 1 calc R U . . .
H28B H 0.2096 0.7395 0.3349 0.089 Uiso 1 1 calc R U . . .
H28C H 0.2186 0.6549 0.3388 0.089 Uiso 1 1 calc R U . . .
N20 N 1.2069(7) 0.6663(4) 0.44356(15) 0.071(2) Uani 1 1 d . . . . .
C55 C 1.1665(6) 0.6772(4) 0.42582(16) 0.0489(19) Uani 1 1 d . . . . .
C56 C 1.1153(6) 0.6900(4) 0.40360(14) 0.0509(19) Uani 1 1 d . . . . .
H56A H 1.1334 0.6505 0.3929 0.076 Uiso 1 1 calc R U . . .
H56B H 1.1442 0.7350 0.3971 0.076 Uiso 1 1 calc R U . . .
H56C H 1.0330 0.6933 0.4055 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.3194(15) . ?
Ni1 Cl2 2.3325(15) . ?
Ni1 N3 2.114(5) . ?
Ni1 N5 2.022(5) . ?
Ni1 N7 2.097(5) . ?
N1 N2 1.241(8) . ?
N1 C6 1.458(8) . ?
N2 C7 1.431(7) . ?
N3 N4 1.366(6) . ?
N3 C8 1.329(7) . ?
N4 C10 1.354(7) . ?
N4 C12 1.459(7) . ?
N5 H5 1.0000 . ?
N5 C13 1.484(7) . ?
N5 C14 1.478(7) . ?
N6 N7 1.362(6) . ?
N6 C15 1.456(8) . ?
N6 C16 1.354(7) . ?
N7 C19 1.331(7) . ?
N8 N9 1.199(7) . ?
N8 C18 1.462(8) . ?
N9 C21 1.491(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.396(9) . ?
C1 C6 1.366(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(9) . ?
C5 H5A 0.9500 . ?
C5 C6 1.386(9) . ?
C7 C8 1.421(8) . ?
C7 C10 1.363(9) . ?
C8 C9 1.486(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.496(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.511(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.487(9) . ?
C16 C18 1.388(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.421(8) . ?
C19 C20 1.473(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.366(14) . ?
C21 C26 1.357(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.468(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(11) . ?
C26 H26 0.9500 . ?
Ni2 Cl3 2.3300(16) . ?
Ni2 Cl4 2.3547(15) . ?
Ni2 N13 2.048(5) . ?
Ni2 N15 2.013(4) . ?
Ni2 N17 2.048(5) . ?
N11 N12 1.272(8) . ?
N11 C34 1.430(7) . ?
N12 C35 1.434(7) . ?
N13 N14 1.383(6) . ?
N13 C38 1.328(7) . ?
N14 C36 1.357(7) . ?
N14 C40 1.456(7) . ?
N15 H15 1.0000 . ?
N15 C41 1.478(7) . ?
N15 C42 1.483(7) . ?
N16 N17 1.371(7) . ?
N16 C43 1.447(8) . ?
N16 C44 1.340(8) . ?
N17 C47 1.335(8) . ?
N18 N19 1.145(7) . ?
N18 C46 1.568(9) . ?
N19 C49 1.540(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(8) . ?
C29 C34 1.409(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(8) . ?
C35 C36 1.389(8) . ?
C35 C38 1.402(8) . ?
C36 C37 1.476(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.507(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.518(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.527(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.498(10) . ?
C44 C46 1.411(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.419(9) . ?
C47 C48 1.483(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.379(11) . ?
C49 C54 1.407(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.349(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.356(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.368(10) . ?
C54 H54 0.9500 . ?
N10 C27 1.170(10) . ?
C27 C28 1.450(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N20 C55 1.138(10) . ?
C55 C56 1.425(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ni1 Cl2 149.30(6) . . ?
N3 Ni1 Cl1 91.56(13) . . ?
N3 Ni1 Cl2 90.48(14) . . ?
N5 Ni1 Cl1 100.42(14) . . ?
N5 Ni1 Cl2 110.17(14) . . ?
N5 Ni1 N3 90.93(18) . . ?
N5 Ni1 N7 93.93(18) . . ?
N7 Ni1 Cl1 88.10(13) . . ?
N7 Ni1 Cl2 87.33(14) . . ?
N7 Ni1 N3 175.11(19) . . ?
N2 N1 C6 112.2(6) . . ?
N1 N2 C7 113.8(6) . . ?
N4 N3 Ni1 126.4(4) . . ?
C8 N3 Ni1 126.4(4) . . ?
C8 N3 N4 106.8(4) . . ?
N3 N4 C12 121.6(4) . . ?
C10 N4 N3 111.2(5) . . ?
C10 N4 C12 126.5(5) . . ?
Ni1 N5 H5 107.4 . . ?
C13 N5 Ni1 113.7(3) . . ?
C13 N5 H5 107.4 . . ?
C14 N5 Ni1 112.3(4) . . ?
C14 N5 H5 107.4 . . ?
C14 N5 C13 108.4(4) . . ?
N7 N6 C15 118.5(4) . . ?
C16 N6 N7 112.6(5) . . ?
C16 N6 C15 128.9(5) . . ?
N6 N7 Ni1 125.8(4) . . ?
C19 N7 Ni1 127.6(4) . . ?
C19 N7 N6 106.4(4) . . ?
N9 N8 C18 110.6(6) . . ?
N8 N9 C21 108.4(7) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C6 C1 C2 119.5(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(7) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(6) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 H5A 120.6 . . ?
C1 C6 N1 115.3(6) . . ?
C1 C6 C5 121.5(6) . . ?
C5 C6 N1 123.2(6) . . ?
C8 C7 N2 133.2(6) . . ?
C10 C7 N2 119.5(5) . . ?
C10 C7 C8 107.2(5) . . ?
N3 C8 C7 108.4(5) . . ?
N3 C8 C9 122.3(5) . . ?
C7 C8 C9 129.3(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C7 106.2(5) . . ?
N4 C10 C11 122.8(6) . . ?
C7 C10 C11 130.7(6) . . ?
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 . . ?
N4 C12 H12A 108.7 . . ?
N4 C12 H12B 108.7 . . ?
N4 C12 C13 114.2(5) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
N5 C13 C12 111.6(5) . . ?
N5 C13 H13A 109.3 . . ?
N5 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 C15 110.7(5) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
N6 C15 C14 112.7(5) . . ?
N6 C15 H15A 109.1 . . ?
N6 C15 H15B 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N6 C16 C17 123.2(6) . . ?
N6 C16 C18 105.1(5) . . ?
C18 C16 C17 131.7(6) . . ?
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 . . ?
C16 C18 N8 132.8(6) . . ?
C16 C18 C19 107.0(5) . . ?
C19 C18 N8 120.1(5) . . ?
N7 C19 C18 108.9(5) . . ?
N7 C19 C20 122.8(5) . . ?
C18 C19 C20 128.3(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N9 125.8(8) . . ?
C26 C21 N9 112.4(9) . . ?
C26 C21 C22 121.8(8) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(9) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 121.8 . . ?
C24 C23 C22 116.4(10) . . ?
C24 C23 H23 121.8 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(8) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(10) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.7(10) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
Cl3 Ni2 Cl4 159.31(6) . . ?
N13 Ni2 Cl3 89.15(14) . . ?
N13 Ni2 Cl4 92.88(13) . . ?
N13 Ni2 N17 170.6(2) . . ?
N15 Ni2 Cl3 99.06(14) . . ?
N15 Ni2 Cl4 101.34(14) . . ?
N15 Ni2 N13 93.97(18) . . ?
N15 Ni2 N17 95.5(2) . . ?
N17 Ni2 Cl3 89.08(15) . . ?
N17 Ni2 Cl4 85.55(14) . . ?
N12 N11 C34 113.3(5) . . ?
N11 N12 C35 113.2(5) . . ?
N14 N13 Ni2 122.0(3) . . ?
C38 N13 Ni2 127.1(4) . . ?
C38 N13 N14 106.4(4) . . ?
N13 N14 C40 120.4(4) . . ?
C36 N14 N13 111.2(4) . . ?
C36 N14 C40 127.2(5) . . ?
Ni2 N15 H15 106.9 . . ?
C41 N15 Ni2 112.6(3) . . ?
C41 N15 H15 106.9 . . ?
C41 N15 C42 110.5(4) . . ?
C42 N15 Ni2 112.5(4) . . ?
C42 N15 H15 106.9 . . ?
N17 N16 C43 119.1(5) . . ?
C44 N16 N17 111.3(5) . . ?
C44 N16 C43 129.3(6) . . ?
N16 N17 Ni2 124.7(4) . . ?
C47 N17 Ni2 127.1(4) . . ?
C47 N17 N16 106.5(5) . . ?
N19 N18 C46 102.4(6) . . ?
N18 N19 C49 99.2(6) . . ?
C30 C29 H29 120.6 . . ?
C30 C29 C34 118.8(5) . . ?
C34 C29 H29 120.6 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(6) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(6) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 N11 124.1(5) . . ?
C33 C34 N11 115.6(5) . . ?
C33 C34 C29 120.3(5) . . ?
C36 C35 N12 119.7(5) . . ?
C36 C35 C38 107.3(5) . . ?
C38 C35 N12 133.0(5) . . ?
N14 C36 C35 105.6(5) . . ?
N14 C36 C37 124.8(5) . . ?
C35 C36 C37 129.6(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N13 C38 C35 109.6(5) . . ?
N13 C38 C39 120.7(5) . . ?
C35 C38 C39 129.7(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N14 C40 H40A 108.7 . . ?
N14 C40 H40B 108.7 . . ?
N14 C40 C41 114.1(5) . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
N15 C41 C40 111.9(4) . . ?
N15 C41 H41A 109.2 . . ?
N15 C41 H41B 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N15 C42 H42A 109.3 . . ?
N15 C42 H42B 109.3 . . ?
N15 C42 C43 111.7(5) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
N16 C43 C42 114.8(5) . . ?
N16 C43 H43A 108.6 . . ?
N16 C43 H43B 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.5 . . ?
N16 C44 C45 121.4(7) . . ?
N16 C44 C46 107.4(6) . . ?
C46 C44 C45 131.2(7) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 N18 140.0(6) . . ?
C44 C46 C47 104.5(6) . . ?
C47 C46 N18 115.4(6) . . ?
N17 C47 C46 110.3(6) . . ?
N17 C47 C48 121.7(6) . . ?
C46 C47 C48 127.8(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N19 107.9(7) . . ?
C50 C49 C54 119.4(7) . . ?
C54 C49 N19 132.7(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(8) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.1(8) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.5(7) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.1(7) . . ?
C54 C53 H53 119.5 . . ?
C49 C54 H54 120.8 . . ?
C53 C54 C49 118.4(7) . . ?
C53 C54 H54 120.8 . . ?
N10 C27 C28 179.2(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N20 C55 C56 179.3(9) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N3 N4 C10 -175.6(4) . . . . ?
Ni1 N3 N4 C12 13.4(7) . . . . ?
Ni1 N3 C8 C7 175.2(4) . . . . ?
Ni1 N3 C8 C9 -2.2(8) . . . . ?
Ni1 N5 C13 C12 -70.2(5) . . . . ?
Ni1 N5 C14 C15 64.6(5) . . . . ?
Ni1 N7 C19 C18 -175.4(4) . . . . ?
Ni1 N7 C19 C20 5.0(8) . . . . ?
N1 N2 C7 C8 -1.7(10) . . . . ?
N1 N2 C7 C10 179.0(6) . . . . ?
N2 N1 C6 C1 173.2(6) . . . . ?
N2 N1 C6 C5 -8.5(9) . . . . ?
N2 C7 C8 N3 180.0(6) . . . . ?
N2 C7 C8 C9 -2.8(11) . . . . ?
N2 C7 C10 N4 179.0(5) . . . . ?
N2 C7 C10 C11 4.3(10) . . . . ?
N3 N4 C10 C7 1.4(6) . . . . ?
N3 N4 C10 C11 176.7(5) . . . . ?
N3 N4 C12 C13 -41.4(7) . . . . ?
N4 N3 C8 C7 1.5(6) . . . . ?
N4 N3 C8 C9 -176.0(5) . . . . ?
N4 C12 C13 N5 73.0(6) . . . . ?
N5 C14 C15 N6 -83.5(6) . . . . ?
N6 N7 C19 C18 -0.4(6) . . . . ?
N6 N7 C19 C20 -180.0(5) . . . . ?
N6 C16 C18 N8 178.5(6) . . . . ?
N6 C16 C18 C19 0.3(6) . . . . ?
N7 N6 C15 C14 47.6(7) . . . . ?
N7 N6 C16 C17 178.8(6) . . . . ?
N7 N6 C16 C18 -0.6(7) . . . . ?
N8 N9 C21 C22 19.3(11) . . . . ?
N8 N9 C21 C26 -161.4(7) . . . . ?
N8 C18 C19 N7 -178.4(5) . . . . ?
N8 C18 C19 C20 1.2(9) . . . . ?
N9 N8 C18 C16 5.7(10) . . . . ?
N9 N8 C18 C19 -176.3(6) . . . . ?
N9 C21 C22 C23 177.1(7) . . . . ?
N9 C21 C26 C25 -175.7(7) . . . . ?
C1 C2 C3 C4 -1.5(10) . . . . ?
C2 C1 C6 N1 179.6(5) . . . . ?
C2 C1 C6 C5 1.3(9) . . . . ?
C2 C3 C4 C5 2.7(10) . . . . ?
C3 C4 C5 C6 -1.9(9) . . . . ?
C4 C5 C6 N1 -178.3(6) . . . . ?
C4 C5 C6 C1 -0.1(9) . . . . ?
C6 N1 N2 C7 177.9(5) . . . . ?
C6 C1 C2 C3 -0.5(9) . . . . ?
C8 N3 N4 C10 -1.8(6) . . . . ?
C8 N3 N4 C12 -172.9(5) . . . . ?
C8 C7 C10 N4 -0.4(6) . . . . ?
C8 C7 C10 C11 -175.2(6) . . . . ?
C10 N4 C12 C13 149.0(5) . . . . ?
C10 C7 C8 N3 -0.7(7) . . . . ?
C10 C7 C8 C9 176.6(6) . . . . ?
C12 N4 C10 C7 171.9(5) . . . . ?
C12 N4 C10 C11 -12.8(9) . . . . ?
C13 N5 C14 C15 -169.0(5) . . . . ?
C14 N5 C13 C12 164.2(5) . . . . ?
C15 N6 N7 Ni1 -5.0(7) . . . . ?
C15 N6 N7 C19 179.9(5) . . . . ?
C15 N6 C16 C17 -0.4(10) . . . . ?
C15 N6 C16 C18 -179.7(6) . . . . ?
C16 N6 N7 Ni1 175.7(4) . . . . ?
C16 N6 N7 C19 0.6(6) . . . . ?
C16 N6 C15 C14 -133.3(6) . . . . ?
C16 C18 C19 N7 0.0(7) . . . . ?
C16 C18 C19 C20 179.6(6) . . . . ?
C17 C16 C18 N8 -0.9(12) . . . . ?
C17 C16 C18 C19 -179.0(7) . . . . ?
C18 N8 N9 C21 178.3(5) . . . . ?
C21 C22 C23 C24 -1.2(13) . . . . ?
C22 C21 C26 C25 3.6(14) . . . . ?
C22 C23 C24 C25 3.0(13) . . . . ?
C23 C24 C25 C26 -1.7(14) . . . . ?
C24 C25 C26 C21 -1.7(14) . . . . ?
C26 C21 C22 C23 -2.1(13) . . . . ?
Ni2 N13 N14 C36 -157.7(4) . . . . ?
Ni2 N13 N14 C40 34.1(6) . . . . ?
Ni2 N13 C38 C35 156.2(4) . . . . ?
Ni2 N13 C38 C39 -20.9(8) . . . . ?
Ni2 N15 C41 C40 -65.8(5) . . . . ?
Ni2 N15 C42 C43 59.3(6) . . . . ?
Ni2 N17 C47 C46 164.7(4) . . . . ?
Ni2 N17 C47 C48 -10.8(9) . . . . ?
N11 N12 C35 C36 167.1(5) . . . . ?
N11 N12 C35 C38 -13.0(9) . . . . ?
N12 N11 C34 C29 0.5(8) . . . . ?
N12 N11 C34 C33 -176.9(5) . . . . ?
N12 C35 C36 N14 -179.9(5) . . . . ?
N12 C35 C36 C37 -1.2(9) . . . . ?
N12 C35 C38 N13 179.9(6) . . . . ?
N12 C35 C38 C39 -3.3(11) . . . . ?
N13 N14 C36 C35 -0.1(6) . . . . ?
N13 N14 C36 C37 -178.9(5) . . . . ?
N13 N14 C40 C41 -54.1(6) . . . . ?
N14 N13 C38 C35 0.1(6) . . . . ?
N14 N13 C38 C39 -177.0(5) . . . . ?
N14 C40 C41 N15 72.2(6) . . . . ?
N15 C42 C43 N16 -79.0(7) . . . . ?
N16 N17 C47 C46 -0.9(7) . . . . ?
N16 N17 C47 C48 -176.4(6) . . . . ?
N16 C44 C46 N18 176.9(7) . . . . ?
N16 C44 C46 C47 0.6(7) . . . . ?
N17 N16 C43 C42 38.6(8) . . . . ?
N17 N16 C44 C45 -179.6(6) . . . . ?
N17 N16 C44 C46 -1.2(7) . . . . ?
N18 N19 C49 C50 174.5(6) . . . . ?
N18 N19 C49 C54 -5.1(10) . . . . ?
N18 C46 C47 N17 -177.2(5) . . . . ?
N18 C46 C47 C48 -2.0(10) . . . . ?
N19 N18 C46 C44 -7.6(11) . . . . ?
N19 N18 C46 C47 168.5(6) . . . . ?
N19 C49 C50 C51 -177.5(6) . . . . ?
N19 C49 C54 C53 177.2(7) . . . . ?
C29 C30 C31 C32 -1.8(9) . . . . ?
C30 C29 C34 N11 -176.8(5) . . . . ?
C30 C29 C34 C33 0.5(8) . . . . ?
C30 C31 C32 C33 1.1(9) . . . . ?
C31 C32 C33 C34 0.4(9) . . . . ?
C32 C33 C34 N11 176.3(5) . . . . ?
C32 C33 C34 C29 -1.2(9) . . . . ?
C34 N11 N12 C35 178.3(5) . . . . ?
C34 C29 C30 C31 1.0(8) . . . . ?
C36 N14 C40 C41 139.7(5) . . . . ?
C36 C35 C38 N13 -0.1(6) . . . . ?
C36 C35 C38 C39 176.6(6) . . . . ?
C38 N13 N14 C36 0.0(6) . . . . ?
C38 N13 N14 C40 -168.2(5) . . . . ?
C38 C35 C36 N14 0.1(6) . . . . ?
C38 C35 C36 C37 178.9(5) . . . . ?
C40 N14 C36 C35 167.2(5) . . . . ?
C40 N14 C36 C37 -11.7(9) . . . . ?
C41 N15 C42 C43 -173.9(5) . . . . ?
C42 N15 C41 C40 167.4(5) . . . . ?
C43 N16 N17 Ni2 9.1(7) . . . . ?
C43 N16 N17 C47 175.1(5) . . . . ?
C43 N16 C44 C45 7.4(10) . . . . ?
C43 N16 C44 C46 -174.2(6) . . . . ?
C44 N16 N17 Ni2 -164.7(4) . . . . ?
C44 N16 N17 C47 1.3(7) . . . . ?
C44 N16 C43 C42 -148.9(6) . . . . ?
C44 C46 C47 N17 0.2(7) . . . . ?
C44 C46 C47 C48 175.4(6) . . . . ?
C45 C44 C46 N18 -4.8(14) . . . . ?
C45 C44 C46 C47 178.8(7) . . . . ?
C46 N18 N19 C49 -175.9(5) . . . . ?
C49 C50 C51 C52 -0.5(11) . . . . ?
C50 C49 C54 C53 -2.4(10) . . . . ?
C50 C51 C52 C53 -1.0(11) . . . . ?
C51 C52 C53 C54 0.8(11) . . . . ?
C52 C53 C54 C49 0.9(11) . . . . ?
C54 C49 C50 C51 2.2(11) . . . . ?

