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

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

data_yg_B1M3
_database_code_depnum_ccdc_archive 'CCDC 2073690'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2021-03-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H42 Co N10 O8, 2(Cl O4)'
_chemical_formula_sum            'C38 H42 Cl2 Co N10 O16'
_chemical_formula_weight         1024.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.8107(4)
_cell_length_b                   14.1995(4)
_cell_length_c                   25.5626(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.566(3)
_cell_angle_gamma                90
_cell_volume                     4619.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    15534
_cell_measurement_theta_min      3.0780
_cell_measurement_theta_max      25.6680

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             2116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.567
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?





_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '120 images, ΔΦ 1.75° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36203
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.201
_diffrn_reflns_theta_max         25.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8729
_reflns_number_gt                7335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;





_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+2.4555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8729
_refine_ls_number_parameters     762
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.60077(2) 0.25217(2) 0.47980(2) 0.03990(11) Uani 1 1 d . . . . .
N2 N 0.51216(15) 0.26233(12) 0.40693(7) 0.0402(4) Uani 1 1 d . . . . .
C3 C 0.42645(18) 0.31597(16) 0.40160(9) 0.0450(5) Uani 1 1 d . . . . .
C4 C 0.3715(2) 0.3359(2) 0.35331(10) 0.0623(7) Uani 1 1 d . . . . .
H4 H 0.3132 0.3754 0.3501 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4075(2) 0.2944(3) 0.30997(11) 0.0750(9) Uani 1 1 d . . . . .
H5 H 0.3719 0.3056 0.2768 0.090 Uiso 1 1 calc R U . . .
C6 C 0.4945(2) 0.2368(2) 0.31453(10) 0.0654(8) Uani 1 1 d . . . . .
H6 H 0.5178 0.2083 0.2853 0.079 Uiso 1 1 calc R U . . .
C7 C 0.54562(19) 0.22342(17) 0.36439(9) 0.0453(5) Uani 1 1 d . . . . .
N8 N 0.40114(15) 0.35257(13) 0.45019(7) 0.0442(4) Uani 1 1 d . . . . .
N9 N 0.48144(15) 0.35920(13) 0.49018(7) 0.0451(4) Uani 1 1 d . . . . .
C10 C 0.4361(2) 0.39152(17) 0.53112(10) 0.0508(6) Uani 1 1 d . . . . .
C11 C 0.3286(2) 0.4036(2) 0.51782(11) 0.0628(7) Uani 1 1 d . . . . .
H11 H 0.2804 0.4241 0.5399 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3075(2) 0.37956(19) 0.46604(11) 0.0573(6) Uani 1 1 d . . . . .
C13 C 0.2061(2) 0.3814(3) 0.43113(14) 0.0867(10) Uani 1 1 d . . . . .
H13A H 0.2057 0.4337 0.4073 0.130 Uiso 1 1 calc R U . . .
H13B H 0.1490 0.3878 0.4522 0.130 Uiso 1 1 calc R U . . .
H13C H 0.1981 0.3238 0.4114 0.130 Uiso 1 1 calc R U . . .
C14 C 0.5012(3) 0.41613(19) 0.58138(10) 0.0593(7) Uani 1 1 d D . . . .
O15 O 0.58999(18) 0.44178(15) 0.58422(8) 0.0700(5) Uani 1 1 d . . . . .
O16 O 0.4405(12) 0.4118(13) 0.6200(4) 0.097(4) Uani 0.72(4) 1 d D . P A 7
C17 C 0.4884(15) 0.4412(17) 0.6734(4) 0.100(4) Uani 0.72(4) 1 d D U P A 7
H17A H 0.5644 0.4382 0.6753 0.121 Uiso 0.72(4) 1 calc R U P A 7
H17B H 0.4686 0.5055 0.6803 0.121 Uiso 0.72(4) 1 calc R U P A 7
C18 C 0.4512(17) 0.3779(12) 0.7125(3) 0.142(6) Uani 0.72(4) 1 d D U P A 7
H18A H 0.3758 0.3771 0.7083 0.214 Uiso 0.72(4) 1 calc R U P A 7
H18B H 0.4763 0.3997 0.7472 0.214 Uiso 0.72(4) 1 calc R U P A 7
H18C H 0.4772 0.3155 0.7077 0.214 Uiso 0.72(4) 1 calc R U P A 7
O16B O 0.454(3) 0.398(2) 0.6239(8) 0.068(5) Uani 0.28(4) 1 d D . P A 8
C17B C 0.517(4) 0.421(5) 0.6753(14) 0.134(19) Uani 0.28(4) 1 d D U P A 8
H17C H 0.5727 0.3754 0.6836 0.161 Uiso 0.28(4) 1 calc R U P A 8
H17D H 0.5483 0.4832 0.6739 0.161 Uiso 0.28(4) 1 calc R U P A 8
C18B C 0.443(5) 0.419(6) 0.7149(13) 0.22(3) Uani 0.28(4) 1 d D U P A 8
H18D H 0.4374 0.3553 0.7274 0.329 Uiso 0.28(4) 1 calc R U P A 8
H18E H 0.3753 0.4398 0.6993 0.329 Uiso 0.28(4) 1 calc R U P A 8
H18F H 0.4678 0.4590 0.7437 0.329 Uiso 0.28(4) 1 calc R U P A 8
N19 N 0.63950(15) 0.17097(14) 0.37634(7) 0.0458(4) Uani 1 1 d . . . . .
N20 N 0.68342(16) 0.17347(14) 0.42755(7) 0.0495(5) Uani 1 1 d . . . . .
C21 C 0.7763(2) 0.13141(18) 0.42775(10) 0.0531(6) Uani 1 1 d . . . . .
C22 C 0.7916(2) 0.1005(2) 0.37738(11) 0.0603(7) Uani 1 1 d . . . . .
H22 H 0.8501 0.0689 0.3677 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7039(2) 0.12559(18) 0.34507(10) 0.0525(6) Uani 1 1 d . . . . .
C24 C 0.6787(3) 0.1067(3) 0.28750(11) 0.0731(8) Uani 1 1 d . . . . .
H24A H 0.6105 0.0782 0.2811 0.110 Uiso 1 1 calc R U . . .
H24B H 0.7304 0.0649 0.2760 0.110 Uiso 1 1 calc R U . . .
H24C H 0.6790 0.1649 0.2684 0.110 Uiso 1 1 calc R U . . .
C25 C 0.8448(3) 0.1247(2) 0.47831(13) 0.0688(8) Uani 1 1 d . . . . .
O26 O 0.8131(2) 0.1237(2) 0.52006(10) 0.1180(11) Uani 1 1 d . . . . .
O27 O 0.94379(19) 0.1214(2) 0.47062(11) 0.1062(9) Uani 1 1 d . . . . .
C28 C 1.0212(4) 0.1230(4) 0.5183(2) 0.151(2) Uani 1 1 d . . . . .
H28A H 0.9854 0.1344 0.5491 0.181 Uiso 1 1 calc R U . . .
H28B H 1.0562 0.0625 0.5226 0.181 Uiso 1 1 calc R U . . .
C29 C 1.0983(3) 0.1968(4) 0.5135(2) 0.1281(18) Uani 1 1 d . . . . .
H29A H 1.1358 0.1836 0.4838 0.192 Uiso 1 1 calc R U . . .
H29B H 1.1469 0.1990 0.5450 0.192 Uiso 1 1 calc R U . . .
H29C H 1.0632 0.2563 0.5084 0.192 Uiso 1 1 calc R U . . .
N32 N 0.65195(15) 0.24209(12) 0.55927(7) 0.0405(4) Uani 1 1 d . . . . .
C33 C 0.73956(19) 0.28519(17) 0.58013(9) 0.0469(5) Uani 1 1 d . . . . .
C34 C 0.7755(2) 0.2795(2) 0.63286(10) 0.0709(8) Uani 1 1 d . . . . .
H34 H 0.8353 0.3118 0.6471 0.085 Uiso 1 1 calc R U . . .
C35 C 0.7193(3) 0.2239(3) 0.66356(11) 0.0834(10) Uani 1 1 d . . . . .
H35 H 0.7421 0.2180 0.6993 0.100 Uiso 1 1 calc R U . . .
C36 C 0.6300(2) 0.1765(2) 0.64295(10) 0.0671(8) Uani 1 1 d . . . . .
H36 H 0.5934 0.1371 0.6635 0.081 Uiso 1 1 calc R U . . .
C37 C 0.59796(18) 0.19053(16) 0.59024(9) 0.0456(5) Uani 1 1 d . . . . .
N38 N 0.79041(15) 0.33514(14) 0.54223(7) 0.0452(4) Uani 1 1 d . . . . .
N39 N 0.73932(15) 0.33834(14) 0.49233(7) 0.0461(4) Uani 1 1 d . . . . .
C40 C 0.80695(19) 0.37849(17) 0.46337(9) 0.0478(5) Uani 1 1 d . . . . .
C41 C 0.9000(2) 0.40149(19) 0.49420(10) 0.0544(6) Uani 1 1 d . . . . .
H41 H 0.9584 0.4306 0.4829 0.065 Uiso 1 1 calc R U . . .
C42 C 0.88910(19) 0.37316(18) 0.54431(10) 0.0507(6) Uani 1 1 d . . . . .
C43 C 0.9673(2) 0.3793(2) 0.59255(11) 0.0690(8) Uani 1 1 d . . . . .
H43A H 1.0321 0.4047 0.5832 0.103 Uiso 1 1 calc R U . . .
H43B H 0.9795 0.3176 0.6073 0.103 Uiso 1 1 calc R U . . .
H43C H 0.9403 0.4196 0.6180 0.103 Uiso 1 1 calc R U . . .
C44 C 0.7775(2) 0.3924(2) 0.40577(10) 0.0579(6) Uani 1 1 d . . . . .
O45 O 0.69110(18) 0.38146(19) 0.38431(8) 0.0855(7) Uani 1 1 d . . . . .
O46 O 0.86038(19) 0.4190(2) 0.38350(8) 0.0939(8) Uani 1 1 d . . . . .
C47 C 0.8483(4) 0.4280(4) 0.32559(14) 0.1155(16) Uani 1 1 d . . . . .
H47A H 0.7749 0.4386 0.3129 0.139 Uiso 1 1 calc R U . . .
H47B H 0.8884 0.4817 0.3155 0.139 Uiso 1 1 calc R U . . .
C48 C 0.8854(6) 0.3418(5) 0.3015(2) 0.176(3) Uani 1 1 d . . . . .
H48A H 0.9565 0.3292 0.3159 0.263 Uiso 1 1 calc R U . . .
H48B H 0.8823 0.3503 0.2641 0.263 Uiso 1 1 calc R U . . .
H48C H 0.8414 0.2898 0.3089 0.263 Uiso 1 1 calc R U . . .
N49 N 0.50597(15) 0.14994(13) 0.56298(7) 0.0447(4) Uani 1 1 d . . . . .
N50 N 0.50227(15) 0.14322(13) 0.50923(7) 0.0442(4) Uani 1 1 d . . . . .
C51 C 0.40907(19) 0.10441(16) 0.49409(10) 0.0487(5) Uani 1 1 d . . . . .
C52 C 0.3537(2) 0.08724(19) 0.53677(11) 0.0571(6) Uani 1 1 d . . . . .
H52 H 0.2871 0.0608 0.5357 0.069 Uiso 1 1 calc R U . . .
C53 C 0.4163(2) 0.11668(18) 0.58075(10) 0.0527(6) Uani 1 1 d . . . . .
C54 C 0.3940(3) 0.1159(3) 0.63667(11) 0.0776(9) Uani 1 1 d . . . . .
H54A H 0.3210 0.1024 0.6381 0.116 Uiso 1 1 calc R U . . .
H54B H 0.4106 0.1764 0.6522 0.116 Uiso 1 1 calc R U . . .
H54C H 0.4361 0.0685 0.6557 0.116 Uiso 1 1 calc R U . . .
C55 C 0.3785(2) 0.08037(18) 0.43777(11) 0.0561(6) Uani 1 1 d D . . . .
O56 O 0.43900(17) 0.05988(15) 0.40756(8) 0.0692(5) Uani 1 1 d . . . . .
O57 O 0.2763(5) 0.095(2) 0.4252(7) 0.078(4) Uani 0.54(3) 1 d D . P B 5
C58 C 0.2261(16) 0.0409(13) 0.3761(9) 0.095(5) Uani 0.54(3) 1 d D . P B 5
H58A H 0.2770 0.0264 0.3520 0.113 Uiso 0.54(3) 1 calc R U P B 5
H58B H 0.1918 -0.0166 0.3855 0.113 Uiso 0.54(3) 1 calc R U P B 5
C59 C 0.1480(19) 0.1141(14) 0.3539(7) 0.141(7) Uani 0.54(3) 1 d D . P B 5
H59A H 0.0979 0.1254 0.3785 0.212 Uiso 0.54(3) 1 calc R U P B 5
H59B H 0.1120 0.0919 0.3212 0.212 Uiso 0.54(3) 1 calc R U P B 5
H59C H 0.1843 0.1716 0.3480 0.212 Uiso 0.54(3) 1 calc R U P B 5
O57B O 0.2747(5) 0.070(3) 0.4288(9) 0.093(7) Uani 0.46(3) 1 d D . P B 6
C58B C 0.2415(14) 0.074(2) 0.3688(9) 0.091(6) Uani 0.46(3) 1 d D . P B 6
H58C H 0.2594 0.1344 0.3540 0.109 Uiso 0.46(3) 1 calc R U P B 6
H58D H 0.2726 0.0238 0.3505 0.109 Uiso 0.46(3) 1 calc R U P B 6
C59B C 0.1243(12) 0.063(3) 0.3679(7) 0.155(11) Uani 0.46(3) 1 d D . P B 6
H59D H 0.1100 0.0177 0.3943 0.233 Uiso 0.46(3) 1 calc R U P B 6
H59E H 0.0953 0.0402 0.3338 0.233 Uiso 0.46(3) 1 calc R U P B 6
H59F H 0.0931 0.1220 0.3749 0.233 Uiso 0.46(3) 1 calc R U P B 6
Cl61 Cl 0.1501(6) 0.4924(6) 0.2703(3) 0.110(2) Uani 0.468(12) 1 d D U P C 1
O62 O 0.1800(18) 0.4002(11) 0.2652(6) 0.276(11) Uani 0.468(12) 1 d D U P C 1
O63 O 0.2304(14) 0.5537(18) 0.2600(5) 0.301(12) Uani 0.468(12) 1 d D U P C 1
O64 O 0.0648(9) 0.5060(11) 0.2351(5) 0.199(7) Uani 0.468(12) 1 d D U P C 1
O65 O 0.1288(12) 0.5054(9) 0.3198(3) 0.193(6) Uani 0.468(12) 1 d D U P C 1
Cl71 Cl 0.0873(3) 0.1443(2) 0.68591(14) 0.0752(11) Uani 0.558(13) 1 d D U P D 2
O72 O 0.1072(8) 0.1160(8) 0.6366(3) 0.146(4) Uani 0.558(13) 1 d D U P D 2
O73 O 0.1505(13) 0.2244(9) 0.6982(6) 0.278(9) Uani 0.558(13) 1 d D U P D 2
O74 O -0.0121(7) 0.1661(14) 0.6871(6) 0.272(9) Uani 0.558(13) 1 d D U P D 2
O75 O 0.1179(13) 0.0760(9) 0.7204(5) 0.240(7) Uani 0.558(13) 1 d D U P D 2
Cl6B Cl 0.1569(4) 0.5035(2) 0.26614(14) 0.0621(10) Uani 0.532(12) 1 d D U P C 3
O62B O 0.2415(5) 0.4578(6) 0.2484(3) 0.107(3) Uani 0.532(12) 1 d D U P C 3
O63B O 0.1671(11) 0.6012(4) 0.2614(4) 0.201(6) Uani 0.532(12) 1 d D U P C 3
O64B O 0.0708(6) 0.4771(9) 0.2329(3) 0.149(5) Uani 0.532(12) 1 d D U P C 3
O65B O 0.1592(8) 0.4828(7) 0.31807(19) 0.160(4) Uani 0.532(12) 1 d D U P C 3
Cl7B Cl 0.0912(6) 0.1539(6) 0.6845(3) 0.151(3) Uani 0.442(13) 1 d D U P D 4
O72B O 0.0551(17) 0.0727(11) 0.6601(9) 0.326(13) Uani 0.442(13) 1 d D U P D 4
O73B O 0.1501(15) 0.2036(18) 0.6501(10) 0.343(14) Uani 0.442(13) 1 d D U P D 4
O74B O 0.0119(10) 0.2117(9) 0.6915(3) 0.144(5) Uani 0.442(13) 1 d D U P D 4
O75B O 0.1538(14) 0.1343(14) 0.7281(6) 0.248(9) Uani 0.442(13) 1 d D U P D 4


_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 N32 2.0672(18) . ?
Co1 N2 2.0725(18) . ?
Co1 N20 2.116(2) . ?
Co1 N39 2.1494(19) . ?
Co1 N50 2.1838(19) . ?
Co1 N9 2.1931(19) . ?
N2 C3 1.330(3) . ?
N2 C7 1.334(3) . ?
C3 C4 1.379(3) . ?
C3 N8 1.418(3) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(3) . ?
C6 H6 0.9300 . ?
C7 N19 1.418(3) . ?
N8 C12 1.364(3) . ?
N8 N9 1.368(3) . ?
N9 C10 1.335(3) . ?
C10 C11 1.391(4) . ?
C10 C14 1.491(4) . ?
C11 C12 1.364(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.490(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O15 1.189(3) . ?
C14 O16 1.326(6) . ?
C14 O16B 1.329(8) . ?
O16 C17 1.490(8) . ?
C17 C18 1.465(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O16B C17B 1.500(16) . ?
C17B C18B 1.46(2) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
N19 N20 1.365(2) . ?
N19 C23 1.373(3) . ?
N20 C21 1.330(3) . ?
C21 C22 1.395(4) . ?
C21 C25 1.480(4) . ?
C22 C23 1.363(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.494(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O26 1.184(4) . ?
C25 O27 1.306(4) . ?
O27 C28 1.480(4) . ?
C28 C29 1.455(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N32 C37 1.329(3) . ?
N32 C33 1.335(3) . ?
C33 C34 1.376(3) . ?
C33 N38 1.418(3) . ?
C34 C35 1.374(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.378(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(3) . ?
C36 H36 0.9300 . ?
C37 N49 1.421(3) . ?
N38 N39 1.366(2) . ?
N38 C42 1.370(3) . ?
N39 C40 1.331(3) . ?
C40 C41 1.390(3) . ?
C40 C44 1.491(3) . ?
C41 C42 1.365(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.500(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O45 1.188(3) . ?
C44 O46 1.316(3) . ?
O46 C47 1.476(4) . ?
C47 C48 1.473(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N49 C53 1.367(3) . ?
N49 N50 1.373(3) . ?
N50 C51 1.332(3) . ?
C51 C52 1.389(4) . ?
C51 C55 1.488(3) . ?
C52 C53 1.369(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.489(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 O56 1.191(3) . ?
C55 O57 1.328(7) . ?
C55 O57B 1.331(8) . ?
O57 C58 1.545(12) . ?
C58 C59 1.508(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
O57B C58B 1.544(12) . ?
C58B C59B 1.508(12) . ?
C58B H58C 0.9700 . ?
C58B H58D 0.9700 . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
Cl61 O65 1.339(6) . ?
Cl61 O64 1.347(6) . ?
Cl61 O62 1.375(7) . ?
Cl61 O63 1.395(8) . ?
Cl71 O74 1.314(6) . ?
Cl71 O75 1.338(6) . ?
Cl71 O72 1.373(6) . ?
Cl71 O73 1.411(7) . ?
Cl6B O65B 1.357(5) . ?
Cl6B O64B 1.365(5) . ?
Cl6B O62B 1.383(6) . ?
Cl6B O63B 1.400(6) . ?
Cl7B O75B 1.327(7) . ?
Cl7B O74B 1.334(6) . ?
Cl7B O72B 1.367(8) . ?
Cl7B O73B 1.411(9) . ?

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
N32 Co1 N2 165.39(8) . . ?
N32 Co1 N20 117.28(7) . . ?
N2 Co1 N20 74.44(7) . . ?
N32 Co1 N39 74.29(7) . . ?
N2 Co1 N39 116.90(7) . . ?
N20 Co1 N39 86.01(8) . . ?
N32 Co1 N50 75.12(7) . . ?
N2 Co1 N50 94.60(7) . . ?
N20 Co1 N50 101.18(8) . . ?
N39 Co1 N50 148.40(7) . . ?
N32 Co1 N9 94.37(7) . . ?
N2 Co1 N9 75.09(7) . . ?
N20 Co1 N9 148.04(7) . . ?
N39 Co1 N9 99.36(8) . . ?
N50 Co1 N9 90.63(8) . . ?
C3 N2 C7 119.49(19) . . ?
C3 N2 Co1 119.52(15) . . ?
C7 N2 Co1 120.66(15) . . ?
N2 C3 C4 122.7(2) . . ?
N2 C3 N8 112.89(18) . . ?
C4 C3 N8 124.4(2) . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
C6 C5 C4 121.8(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 117.1(3) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
N2 C7 C6 122.3(2) . . ?
N2 C7 N19 112.69(18) . . ?
C6 C7 N19 125.0(2) . . ?
C12 N8 N9 111.8(2) . . ?
C12 N8 C3 131.3(2) . . ?
N9 N8 C3 116.87(18) . . ?
C10 N9 N8 104.57(19) . . ?
C10 N9 Co1 134.83(16) . . ?
N8 N9 Co1 109.69(13) . . ?
N9 C10 C11 111.0(2) . . ?
N9 C10 C14 120.3(2) . . ?
C11 C10 C14 128.5(2) . . ?
C12 C11 C10 106.7(2) . . ?
C12 C11 H11 126.7 . . ?
C10 C11 H11 126.7 . . ?
C11 C12 N8 106.0(2) . . ?
C11 C12 C13 129.7(3) . . ?
N8 C12 C13 124.3(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O15 C14 O16 127.4(7) . . ?
O15 C14 O16B 122.2(14) . . ?
O15 C14 C10 124.2(2) . . ?
O16 C14 C10 108.2(7) . . ?
O16B C14 C10 113.3(13) . . ?
C14 O16 C17 116.9(10) . . ?
C18 C17 O16 108.8(11) . . ?
C18 C17 H17A 109.9 . . ?
O16 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
O16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 O16B C17B 115(3) . . ?
C18B C17B O16B 106(2) . . ?
C18B C17B H17C 110.6 . . ?
O16B C17B H17C 110.6 . . ?
C18B C17B H17D 110.6 . . ?
O16B C17B H17D 110.6 . . ?
H17C C17B H17D 108.7 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N20 N19 C23 111.18(19) . . ?
N20 N19 C7 116.07(18) . . ?
C23 N19 C7 132.2(2) . . ?
C21 N20 N19 105.20(19) . . ?
C21 N20 Co1 138.28(16) . . ?
N19 N20 Co1 115.97(14) . . ?
N20 C21 C22 111.0(2) . . ?
N20 C21 C25 118.2(2) . . ?
C22 C21 C25 130.8(3) . . ?
C23 C22 C21 106.5(2) . . ?
C23 C22 H22 126.7 . . ?
C21 C22 H22 126.7 . . ?
C22 C23 N19 106.1(2) . . ?
C22 C23 C24 128.3(2) . . ?
N19 C23 C24 125.5(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O26 C25 O27 125.0(3) . . ?
O26 C25 C21 123.9(3) . . ?
O27 C25 C21 111.1(3) . . ?
C25 O27 C28 116.5(4) . . ?
C29 C28 O27 109.8(4) . . ?
C29 C28 H28A 109.7 . . ?
O27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
O27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C37 N32 C33 119.07(19) . . ?
C37 N32 Co1 119.69(15) . . ?
C33 N32 Co1 121.23(15) . . ?
N32 C33 C34 122.4(2) . . ?
N32 C33 N38 112.79(18) . . ?
C34 C33 N38 124.8(2) . . ?
C35 C34 C33 117.0(3) . . ?
C35 C34 H34 121.5 . . ?
C33 C34 H34 121.5 . . ?
C34 C35 C36 121.9(2) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C37 C36 C35 116.4(2) . . ?
C37 C36 H36 121.8 . . ?
C35 C36 H36 121.8 . . ?
N32 C37 C36 123.0(2) . . ?
N32 C37 N49 112.98(18) . . ?
C36 C37 N49 124.0(2) . . ?
N39 N38 C42 111.38(19) . . ?
N39 N38 C33 116.50(18) . . ?
C42 N38 C33 131.65(19) . . ?
C40 N39 N38 105.12(18) . . ?
C40 N39 Co1 137.74(16) . . ?
N38 N39 Co1 114.80(14) . . ?
N39 C40 C41 110.8(2) . . ?
N39 C40 C44 119.9(2) . . ?
C41 C40 C44 129.2(2) . . ?
C42 C41 C40 106.8(2) . . ?
C42 C41 H41 126.6 . . ?
C40 C41 H41 126.6 . . ?
C41 C42 N38 105.8(2) . . ?
C41 C42 C43 128.6(2) . . ?
N38 C42 C43 125.6(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O45 C44 O46 126.4(3) . . ?
O45 C44 C40 123.8(2) . . ?
O46 C44 C40 109.9(2) . . ?
C44 O46 C47 117.5(3) . . ?
C48 C47 O46 110.2(4) . . ?
C48 C47 H47A 109.6 . . ?
O46 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
O46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 N49 N50 111.99(19) . . ?
C53 N49 C37 131.2(2) . . ?
N50 N49 C37 116.80(18) . . ?
C51 N50 N49 104.29(19) . . ?
C51 N50 Co1 136.66(15) . . ?
N49 N50 Co1 109.90(13) . . ?
N50 C51 C52 111.5(2) . . ?
N50 C51 C55 120.3(2) . . ?
C52 C51 C55 128.2(2) . . ?
C53 C52 C51 106.7(2) . . ?
C53 C52 H52 126.6 . . ?
C51 C52 H52 126.6 . . ?
N49 C53 C52 105.6(2) . . ?
N49 C53 C54 125.6(2) . . ?
C52 C53 C54 128.8(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O56 C55 O57 125.3(8) . . ?
O56 C55 O57B 125.0(11) . . ?
O56 C55 C51 124.4(2) . . ?
O57 C55 C51 110.0(9) . . ?
O57B C55 C51 109.8(11) . . ?
C55 O57 C58 115.3(16) . . ?
C59 C58 O57 99.2(10) . . ?
C59 C58 H58A 111.9 . . ?
O57 C58 H58A 111.9 . . ?
C59 C58 H58B 111.9 . . ?
O57 C58 H58B 111.9 . . ?
H58A C58 H58B 109.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 O57B C58B 108.8(15) . . ?
C59B C58B O57B 99.9(11) . . ?
C59B C58B H58C 111.8 . . ?
O57B C58B H58C 111.8 . . ?
C59B C58B H58D 111.8 . . ?
O57B C58B H58D 111.8 . . ?
H58C C58B H58D 109.5 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
O65 Cl61 O64 111.9(9) . . ?
O65 Cl61 O62 108.1(8) . . ?
O64 Cl61 O62 106.7(8) . . ?
O65 Cl61 O63 109.1(8) . . ?
O64 Cl61 O63 110.2(9) . . ?
O62 Cl61 O63 110.9(10) . . ?
O74 Cl71 O75 111.6(9) . . ?
O74 Cl71 O72 111.8(7) . . ?
O75 Cl71 O72 108.7(7) . . ?
O74 Cl71 O73 109.7(8) . . ?
O75 Cl71 O73 108.6(8) . . ?
O72 Cl71 O73 106.2(6) . . ?
O65B Cl6B O64B 118.3(7) . . ?
O65B Cl6B O62B 106.8(5) . . ?
O64B Cl6B O62B 106.0(5) . . ?
O65B Cl6B O63B 107.9(6) . . ?
O64B Cl6B O63B 107.2(6) . . ?
O62B Cl6B O63B 110.6(6) . . ?
O75B Cl7B O74B 114.3(8) . . ?
O75B Cl7B O72B 110.3(10) . . ?
O74B Cl7B O72B 110.9(9) . . ?
O75B Cl7B O73B 108.4(10) . . ?
O74B Cl7B O73B 104.3(9) . . ?
O72B Cl7B O73B 108.3(10) . . ?

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
C7 N2 C3 C4 -2.1(4) . . . . ?
Co1 N2 C3 C4 171.3(2) . . . . ?
C7 N2 C3 N8 -179.7(2) . . . . ?
Co1 N2 C3 N8 -6.3(3) . . . . ?
N2 C3 C4 C5 2.4(4) . . . . ?
N8 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C3 N2 C7 C6 0.1(4) . . . . ?
Co1 N2 C7 C6 -173.2(2) . . . . ?
C3 N2 C7 N19 178.1(2) . . . . ?
Co1 N2 C7 N19 4.8(3) . . . . ?
C5 C6 C7 N2 1.4(4) . . . . ?
C5 C6 C7 N19 -176.3(3) . . . . ?
N2 C3 N8 C12 -153.1(2) . . . . ?
C4 C3 N8 C12 29.3(4) . . . . ?
N2 C3 N8 N9 23.4(3) . . . . ?
C4 C3 N8 N9 -154.2(2) . . . . ?
C12 N8 N9 C10 -0.4(3) . . . . ?
C3 N8 N9 C10 -177.62(19) . . . . ?
C12 N8 N9 Co1 149.64(17) . . . . ?
C3 N8 N9 Co1 -27.5(2) . . . . ?
N8 N9 C10 C11 1.1(3) . . . . ?
Co1 N9 C10 C11 -137.4(2) . . . . ?
N8 N9 C10 C14 -174.6(2) . . . . ?
Co1 N9 C10 C14 46.9(3) . . . . ?
N9 C10 C11 C12 -1.4(3) . . . . ?
C14 C10 C11 C12 173.9(3) . . . . ?
C10 C11 C12 N8 1.0(3) . . . . ?
C10 C11 C12 C13 -178.4(3) . . . . ?
N9 N8 C12 C11 -0.4(3) . . . . ?
C3 N8 C12 C11 176.3(2) . . . . ?
N9 N8 C12 C13 179.1(3) . . . . ?
C3 N8 C12 C13 -4.3(5) . . . . ?
N9 C10 C14 O15 28.1(4) . . . . ?
C11 C10 C14 O15 -146.7(3) . . . . ?
N9 C10 C14 O16 -157.0(9) . . . . ?
C11 C10 C14 O16 28.1(10) . . . . ?
N9 C10 C14 O16B -145.5(19) . . . . ?
C11 C10 C14 O16B 39.6(19) . . . . ?
O15 C14 O16 C17 -1(2) . . . . ?
C10 C14 O16 C17 -175.5(14) . . . . ?
C14 O16 C17 C18 -141(2) . . . . ?
O15 C14 O16B C17B 6(5) . . . . ?
C10 C14 O16B C17B 180(4) . . . . ?
C14 O16B C17B C18B 166(6) . . . . ?
N2 C7 N19 N20 -4.0(3) . . . . ?
C6 C7 N19 N20 173.9(3) . . . . ?
N2 C7 N19 C23 -175.0(2) . . . . ?
C6 C7 N19 C23 2.9(4) . . . . ?
C23 N19 N20 C21 1.4(3) . . . . ?
C7 N19 N20 C21 -171.5(2) . . . . ?
C23 N19 N20 Co1 174.46(16) . . . . ?
C7 N19 N20 Co1 1.6(3) . . . . ?
N19 N20 C21 C22 -1.1(3) . . . . ?
Co1 N20 C21 C22 -171.7(2) . . . . ?
N19 N20 C21 C25 178.7(2) . . . . ?
Co1 N20 C21 C25 8.1(4) . . . . ?
N20 C21 C22 C23 0.4(3) . . . . ?
C25 C21 C22 C23 -179.4(3) . . . . ?
C21 C22 C23 N19 0.5(3) . . . . ?
C21 C22 C23 C24 -178.0(3) . . . . ?
N20 N19 C23 C22 -1.2(3) . . . . ?
C7 N19 C23 C22 170.2(3) . . . . ?
N20 N19 C23 C24 177.4(3) . . . . ?
C7 N19 C23 C24 -11.3(4) . . . . ?
N20 C21 C25 O26 26.8(5) . . . . ?
C22 C21 C25 O26 -153.4(4) . . . . ?
N20 C21 C25 O27 -152.4(3) . . . . ?
C22 C21 C25 O27 27.4(5) . . . . ?
O26 C25 O27 C28 -4.3(5) . . . . ?
C21 C25 O27 C28 174.9(3) . . . . ?
C25 O27 C28 C29 -127.9(5) . . . . ?
C37 N32 C33 C34 -1.0(4) . . . . ?
Co1 N32 C33 C34 -179.8(2) . . . . ?
C37 N32 C33 N38 178.2(2) . . . . ?
Co1 N32 C33 N38 -0.6(3) . . . . ?
N32 C33 C34 C35 2.4(5) . . . . ?
N38 C33 C34 C35 -176.7(3) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C34 C35 C36 C37 -2.3(6) . . . . ?
C33 N32 C37 C36 -2.3(4) . . . . ?
Co1 N32 C37 C36 176.5(2) . . . . ?
C33 N32 C37 N49 179.2(2) . . . . ?
Co1 N32 C37 N49 -1.9(3) . . . . ?
C35 C36 C37 N32 3.9(5) . . . . ?
C35 C36 C37 N49 -177.8(3) . . . . ?
N32 C33 N38 N39 5.2(3) . . . . ?
C34 C33 N38 N39 -175.6(3) . . . . ?
N32 C33 N38 C42 -166.1(2) . . . . ?
C34 C33 N38 C42 13.1(4) . . . . ?
C42 N38 N39 C40 0.1(3) . . . . ?
C33 N38 N39 C40 -172.9(2) . . . . ?
C42 N38 N39 Co1 165.87(16) . . . . ?
C33 N38 N39 Co1 -7.1(2) . . . . ?
N38 N39 C40 C41 -0.4(3) . . . . ?
Co1 N39 C40 C41 -161.09(19) . . . . ?
N38 N39 C40 C44 179.2(2) . . . . ?
Co1 N39 C40 C44 18.6(4) . . . . ?
N39 C40 C41 C42 0.6(3) . . . . ?
C44 C40 C41 C42 -179.0(3) . . . . ?
C40 C41 C42 N38 -0.5(3) . . . . ?
C40 C41 C42 C43 178.4(3) . . . . ?
N39 N38 C42 C41 0.3(3) . . . . ?
C33 N38 C42 C41 171.9(2) . . . . ?
N39 N38 C42 C43 -178.7(3) . . . . ?
C33 N38 C42 C43 -7.1(4) . . . . ?
N39 C40 C44 O45 10.6(4) . . . . ?
C41 C40 C44 O45 -169.9(3) . . . . ?
N39 C40 C44 O46 -170.1(3) . . . . ?
C41 C40 C44 O46 9.5(4) . . . . ?
O45 C44 O46 C47 -6.0(6) . . . . ?
C40 C44 O46 C47 174.7(3) . . . . ?
C44 O46 C47 C48 -96.7(5) . . . . ?
N32 C37 N49 C53 -158.7(2) . . . . ?
C36 C37 N49 C53 22.8(4) . . . . ?
N32 C37 N49 N50 19.8(3) . . . . ?
C36 C37 N49 N50 -158.6(3) . . . . ?
C53 N49 N50 C51 -0.5(2) . . . . ?
C37 N49 N50 C51 -179.36(19) . . . . ?
C53 N49 N50 Co1 152.38(16) . . . . ?
C37 N49 N50 Co1 -26.4(2) . . . . ?
N49 N50 C51 C52 0.5(3) . . . . ?
Co1 N50 C51 C52 -140.9(2) . . . . ?
N49 N50 C51 C55 -176.4(2) . . . . ?
Co1 N50 C51 C55 42.2(3) . . . . ?
N50 C51 C52 C53 -0.3(3) . . . . ?
C55 C51 C52 C53 176.3(2) . . . . ?
N50 N49 C53 C52 0.4(3) . . . . ?
C37 N49 C53 C52 179.0(2) . . . . ?
N50 N49 C53 C54 -178.5(3) . . . . ?
C37 N49 C53 C54 0.1(4) . . . . ?
C51 C52 C53 N49 -0.1(3) . . . . ?
C51 C52 C53 C54 178.7(3) . . . . ?
N50 C51 C55 O56 29.0(4) . . . . ?
C52 C51 C55 O56 -147.3(3) . . . . ?
N50 C51 C55 O57 -144.5(13) . . . . ?
C52 C51 C55 O57 39.2(13) . . . . ?
N50 C51 C55 O57B -161.0(18) . . . . ?
C52 C51 C55 O57B 22.7(18) . . . . ?
O56 C55 O57 C58 28(3) . . . . ?
C51 C55 O57 C58 -158.8(16) . . . . ?
C55 O57 C58 C59 -144(2) . . . . ?
O56 C55 O57B C58B -26(4) . . . . ?
C51 C55 O57B C58B 164(2) . . . . ?
C55 O57B C58B C59B -180(2) . . . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.046


_exptl_crystal_recrystallization_method 
'diffusion of ether in methanol solution'
####################################################################### 
# 
# 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_yg_B1M10
_database_code_depnum_ccdc_archive 'CCDC 2073691'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2021-03-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_yg_B1M10            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.33 Report
RESPONSE: Highest difference peak  1.151,  deepest hole -0.266
The high residual peak was too far from the Fe atom to be an absortion 
correction artefact.
No twinning was detected, some degree of whole molecule disorder could 
trigger this alert. Refinement attemps placing a second Fe atom on the 
highest peak and modelling the first coordination sphere, resulted in 
an occupancy of less than 2pct. It whas thus chosen to remove the 
disorder and accept a high residual peak. 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H42 Fe N10 O8, 2(Cl O4), 0.791(O)'
_chemical_formula_sum            'C38 H42 Cl2 Fe N10 O16.79'
_chemical_formula_weight         1034.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.3475(3)
_cell_length_b                   25.7510(6)
_cell_length_c                   13.6655(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.200(3)
_cell_angle_gamma                90
_cell_volume                     4605.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    10452
_cell_measurement_theta_min      2.8090
_cell_measurement_theta_max      26.0490

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             2137
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.37734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?




_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '150 images, ΔΦ 1.2° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30251
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.794
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8298
_reflns_number_gt                5970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;






_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+2.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8298
_refine_ls_number_parameters     792
_refine_ls_number_restraints     710
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.77026(3) 0.31208(2) 0.81296(4) 0.05752(18) Uani 1 1 d . . . . .
N2 N 0.61265(19) 0.29426(11) 0.7682(2) 0.0576(6) Uani 1 1 d . . . . .
C3 C 0.5399(2) 0.32527(14) 0.7007(3) 0.0640(9) Uani 1 1 d . . . . .
C4 C 0.4374(3) 0.31356(17) 0.6630(3) 0.0806(11) Uani 1 1 d . . . . .
H4 H 0.3882 0.3349 0.6138 0.097 Uiso 1 1 calc R U . . .
C5 C 0.4109(3) 0.26896(19) 0.7009(3) 0.0851(12) Uani 1 1 d . . . . .
H5 H 0.3423 0.2602 0.6781 0.102 Uiso 1 1 calc R U . . .
C6 C 0.4850(2) 0.23704(16) 0.7726(3) 0.0718(10) Uani 1 1 d . . . . .
H6 H 0.4677 0.2075 0.8005 0.086 Uiso 1 1 calc R U . . .
C7 C 0.5848(2) 0.25084(14) 0.8006(3) 0.0594(8) Uani 1 1 d . . . . .
N8 N 0.5794(2) 0.36943(12) 0.6705(2) 0.0685(8) Uani 1 1 d . . . . .
N9 N 0.6824(2) 0.36934(12) 0.6963(2) 0.0676(7) Uani 1 1 d . . . . .
C10 C 0.7014(3) 0.41488(17) 0.6634(3) 0.0782(10) Uani 1 1 d . . . . .
C11 C 0.6123(4) 0.44449(18) 0.6187(4) 0.0955(13) Uani 1 1 d . . . . .
H11 H 0.6065 0.4777 0.5901 0.115 Uiso 1 1 calc R U . . .
C12 C 0.5352(3) 0.41558(17) 0.6248(3) 0.0857(12) Uani 1 1 d . . . . .
C13 C 0.4247(3) 0.4302(2) 0.5959(4) 0.1102(17) Uani 1 1 d . . . . .
H13A H 0.3813 0.4115 0.5330 0.165 Uiso 1 1 calc R U . . .
H13B H 0.4160 0.4669 0.5820 0.165 Uiso 1 1 calc R U . . .
H13C H 0.4068 0.4217 0.6544 0.165 Uiso 1 1 calc R U . . .
C14 C 0.8081(4) 0.42606(19) 0.6794(4) 0.0908(13) Uani 1 1 d . . . . .
O15 O 0.8781(2) 0.39773(14) 0.7229(3) 0.1039(10) Uani 1 1 d . . . . .
O16 O 0.8115(3) 0.47061(15) 0.6345(4) 0.1392(15) Uani 1 1 d D . . . .
C17 C 0.9076(15) 0.5024(11) 0.6762(18) 0.155(12) Uani 0.335(14) 1 d D U P A 8
H17A H 0.8963 0.5395 0.6766 0.186 Uiso 0.335(14) 1 calc R U P A 8
H17B H 0.9588 0.4906 0.7445 0.186 Uiso 0.335(14) 1 calc R U P A 8
C18 C 0.9234(19) 0.4839(12) 0.5823(19) 0.150(10) Uani 0.335(14) 1 d D U P A 8
H18A H 0.9499 0.4491 0.5952 0.225 Uiso 0.335(14) 1 calc R U P A 8
H18B H 0.9711 0.5062 0.5701 0.225 Uiso 0.335(14) 1 calc R U P A 8
H18C H 0.8594 0.4842 0.5204 0.225 Uiso 0.335(14) 1 calc R U P A 8
C17B C 0.9138(7) 0.4838(5) 0.6358(13) 0.123(4) Uani 0.665(14) 1 d D U P A 9
H17C H 0.9631 0.4902 0.7087 0.148 Uiso 0.665(14) 1 calc R U P A 9
H17D H 0.9385 0.4556 0.6059 0.148 Uiso 0.665(14) 1 calc R U P A 9
C18B C 0.8985(8) 0.5308(4) 0.5703(8) 0.133(4) Uani 0.665(14) 1 d D U P A 9
H18D H 0.9635 0.5437 0.5767 0.199 Uiso 0.665(14) 1 calc R U P A 9
H18E H 0.8650 0.5568 0.5947 0.199 Uiso 0.665(14) 1 calc R U P A 9
H18F H 0.8570 0.5227 0.4966 0.199 Uiso 0.665(14) 1 calc R U P A 9
N19 N 0.66845(19) 0.22031(11) 0.8679(2) 0.0571(6) Uani 1 1 d . . . . .
N20 N 0.76017(18) 0.24558(10) 0.9177(2) 0.0550(6) Uani 1 1 d . . . . .
C21 C 0.8250(2) 0.20760(14) 0.9730(3) 0.0600(8) Uani 1 1 d . . . . .
C22 C 0.7763(3) 0.16012(15) 0.9568(3) 0.0716(10) Uani 1 1 d . . . . .
H22 H 0.8061 0.1285 0.9861 0.086 Uiso 1 1 calc R U . . .
C23 C 0.6765(3) 0.16826(15) 0.8900(3) 0.0692(9) Uani 1 1 d . . . . .
C24 C 0.5915(3) 0.12999(17) 0.8449(5) 0.1049(16) Uani 1 1 d . . . . .
H24A H 0.6193 0.0956 0.8518 0.157 Uiso 1 1 calc R U . . .
H24B H 0.5518 0.1375 0.7705 0.157 Uiso 1 1 calc R U . . .
H24C H 0.5487 0.1322 0.8834 0.157 Uiso 1 1 calc R U . . .
C25 C 0.9324(3) 0.22062(18) 1.0453(3) 0.0684(10) Uani 1 1 d . . . . .
O26 O 0.9619(2) 0.26218(12) 1.0839(2) 0.0788(7) Uani 1 1 d . . . . .
O27 O 0.9891(2) 0.17772(12) 1.0622(2) 0.0934(9) Uani 1 1 d D . . . .
C28 C 1.0927(6) 0.1775(7) 1.1516(10) 0.116(5) Uani 0.65(2) 1 d D U P B 6
H28A H 1.1204 0.2124 1.1662 0.139 Uiso 0.65(2) 1 calc R U P B 6
H28B H 1.0902 0.1635 1.2163 0.139 Uiso 0.65(2) 1 calc R U P B 6
C29 C 1.1564(6) 0.1440(5) 1.1146(11) 0.108(4) Uani 0.65(2) 1 d D U P B 6
H29A H 1.1301 0.1092 1.1043 0.162 Uiso 0.65(2) 1 calc R U P B 6
H29B H 1.2256 0.1440 1.1677 0.162 Uiso 0.65(2) 1 calc R U P B 6
H29C H 1.1545 0.1572 1.0482 0.162 Uiso 0.65(2) 1 calc R U P B 6
C28B C 1.1008(6) 0.1891(6) 1.1232(16) 0.070(5) Uani 0.35(2) 1 d D U P B 7
H28C H 1.1321 0.2009 1.0763 0.084 Uiso 0.35(2) 1 calc R U P B 7
H28D H 1.1127 0.2144 1.1795 0.084 Uiso 0.35(2) 1 calc R U P B 7
C29B C 1.138(3) 0.1364(9) 1.168(3) 0.164(12) Uani 0.35(2) 1 d D U P B 7
H29D H 1.1130 0.1112 1.1108 0.246 Uiso 0.35(2) 1 calc R U P B 7
H29E H 1.1126 0.1280 1.2209 0.246 Uiso 0.35(2) 1 calc R U P B 7
H29F H 1.2110 0.1360 1.1996 0.246 Uiso 0.35(2) 1 calc R U P B 7
N32 N 0.92982(19) 0.29777(11) 0.8624(2) 0.0562(6) Uani 1 1 d . . . . .
C33 C 0.9605(2) 0.25608(14) 0.8264(3) 0.0582(8) Uani 1 1 d . . . . .
C34 C 1.0625(3) 0.24494(16) 0.8560(3) 0.0762(10) Uani 1 1 d . . . . .
H34 H 1.0830 0.2165 0.8278 0.091 Uiso 1 1 calc R U . . .
C35 C 1.1324(3) 0.27743(18) 0.9287(4) 0.0850(12) Uani 1 1 d . . . . .
H35 H 1.2017 0.2706 0.9508 0.102 Uiso 1 1 calc R U . . .
C36 C 1.1030(3) 0.31971(17) 0.9696(3) 0.0798(11) Uani 1 1 d . . . . .
H36 H 1.1508 0.3412 1.0202 0.096 Uiso 1 1 calc R U . . .
C37 C 0.9995(2) 0.32920(14) 0.9327(3) 0.0627(8) Uani 1 1 d . . . . .
N38 N 0.87885(18) 0.22550(11) 0.7559(2) 0.0579(7) Uani 1 1 d . . . . .
N39 N 0.78636(19) 0.24972(11) 0.7059(2) 0.0579(7) Uani 1 1 d . . . . .
C40 C 0.7234(2) 0.21194(15) 0.6491(3) 0.0598(8) Uani 1 1 d . . . . .
C41 C 0.7735(3) 0.16494(15) 0.6637(3) 0.0697(9) Uani 1 1 d . . . . .
H41 H 0.7452 0.1333 0.6333 0.084 Uiso 1 1 calc R U . . .
C42 C 0.8727(3) 0.17404(15) 0.7315(3) 0.0681(9) Uani 1 1 d . . . . .
C43 C 0.9592(3) 0.13639(17) 0.7773(4) 0.0985(14) Uani 1 1 d . . . . .
H43A H 0.9327 0.1016 0.7666 0.148 Uiso 1 1 calc R U . . .
H43B H 0.9959 0.1428 0.8527 0.148 Uiso 1 1 calc R U . . .
H43C H 1.0044 0.1405 0.7420 0.148 Uiso 1 1 calc R U . . .
C44 C 0.6157(3) 0.22392(17) 0.5784(3) 0.0664(9) Uani 1 1 d . . . . .
O45 O 0.5849(2) 0.26531(12) 0.5408(2) 0.0819(7) Uani 1 1 d . . . . .
O46 O 0.5598(2) 0.18158(12) 0.5630(3) 0.0976(9) Uani 1 1 d D . . . .
C47 C 0.4637(9) 0.1781(11) 0.4626(10) 0.093(7) Uani 0.313(16) 1 d D U P C 10
H47A H 0.4340 0.2122 0.4397 0.112 Uiso 0.313(16) 1 calc R U P C 10
H47B H 0.4766 0.1621 0.4050 0.112 Uiso 0.313(16) 1 calc R U P C 10
C48 C 0.3957(13) 0.1449(9) 0.494(2) 0.122(8) Uani 0.313(16) 1 d D U P C 10
H48A H 0.4215 0.1100 0.5063 0.183 Uiso 0.313(16) 1 calc R U P C 10
H48B H 0.3280 0.1451 0.4382 0.183 Uiso 0.313(16) 1 calc R U P C 10
H48C H 0.3938 0.1583 0.5592 0.183 Uiso 0.313(16) 1 calc R U P C 10
C47B C 0.4480(5) 0.1871(4) 0.4965(9) 0.096(3) Uani 0.687(16) 1 d D U P C 11
H47C H 0.4336 0.2183 0.4530 0.115 Uiso 0.687(16) 1 calc R U P C 11
H47D H 0.4103 0.1883 0.5413 0.115 Uiso 0.687(16) 1 calc R U P C 11
C48B C 0.4210(9) 0.1397(5) 0.4276(10) 0.152(5) Uani 0.687(16) 1 d D U P C 11
H48D H 0.4496 0.1422 0.3755 0.229 Uiso 0.687(16) 1 calc R U P C 11
H48E H 0.3480 0.1368 0.3916 0.229 Uiso 0.687(16) 1 calc R U P C 11
H48F H 0.4480 0.1096 0.4715 0.229 Uiso 0.687(16) 1 calc R U P C 11
N49 N 0.9552(2) 0.37068(11) 0.9659(2) 0.0667(7) Uani 1 1 d . . . . .
N50 N 0.8515(2) 0.37064(11) 0.9275(2) 0.0665(7) Uani 1 1 d . . . . .
C51 C 0.8275(3) 0.41432(15) 0.9637(3) 0.0747(10) Uani 1 1 d . . . . .
C52 C 0.9146(3) 0.44242(16) 1.0244(3) 0.0903(13) Uani 1 1 d . . . . .
H52 H 0.9170 0.4743 1.0574 0.108 Uiso 1 1 calc R U . . .
C53 C 0.9957(3) 0.41462(15) 1.0263(3) 0.0809(11) Uani 1 1 d . . . . .
C54 C 1.1058(4) 0.42736(18) 1.0804(5) 0.121(2) Uani 1 1 d . . . . .
H54A H 1.1139 0.4607 1.1142 0.181 Uiso 1 1 calc R U . . .
H54B H 1.1348 0.4282 1.0284 0.181 Uiso 1 1 calc R U . . .
H54C H 1.1399 0.4015 1.1336 0.181 Uiso 1 1 calc R U . . .
C55 C 0.7180(3) 0.42604(18) 0.9321(3) 0.0796(11) Uani 1 1 d . . . . .
O56 O 0.6526(2) 0.39396(12) 0.9006(3) 0.0938(8) Uani 1 1 d . . . . .
O57 O 0.7039(2) 0.47591(12) 0.9376(3) 0.1164(12) Uani 1 1 d D . . . .
C58 C 0.5934(6) 0.4915(6) 0.8884(18) 0.105(5) Uani 0.50(3) 1 d D U P D 12
H58A H 0.5591 0.4815 0.9337 0.127 Uiso 0.50(3) 1 calc R U P D 12
H58B H 0.5580 0.4760 0.8180 0.127 Uiso 0.50(3) 1 calc R U P D 12
C59 C 0.5990(17) 0.5510(6) 0.881(3) 0.160(8) Uani 0.50(3) 1 d D U P D 12
H59A H 0.5310 0.5651 0.8496 0.239 Uiso 0.50(3) 1 calc R U P D 12
H59B H 0.6352 0.5653 0.9511 0.239 Uiso 0.50(3) 1 calc R U P D 12
H59C H 0.6341 0.5598 0.8364 0.239 Uiso 0.50(3) 1 calc R U P D 12
C58B C 0.6038(10) 0.4965(7) 0.9306(16) 0.107(5) Uani 0.50(3) 1 d D U P D 13
H58C H 0.6116 0.5169 0.9931 0.128 Uiso 0.50(3) 1 calc R U P D 13
H58D H 0.5546 0.4689 0.9206 0.128 Uiso 0.50(3) 1 calc R U P D 13
C59B C 0.5743(16) 0.5305(11) 0.8293(14) 0.151(7) Uani 0.50(3) 1 d D U P D 13
H59D H 0.5097 0.5469 0.8137 0.226 Uiso 0.50(3) 1 calc R U P D 13
H59E H 0.6256 0.5566 0.8415 0.226 Uiso 0.50(3) 1 calc R U P D 13
H59F H 0.5693 0.5092 0.7697 0.226 Uiso 0.50(3) 1 calc R U P D 13
Cl61 Cl 0.7535(8) -0.0068(5) 0.7096(10) 0.133(4) Uani 0.209(7) 1 d D U P E 1
O62 O 0.6511(11) -0.0105(14) 0.685(3) 0.230(12) Uani 0.209(7) 1 d D U P E 1
O63 O 0.770(2) 0.0397(7) 0.670(2) 0.171(9) Uani 0.209(7) 1 d D U P E 1
O64 O 0.780(3) -0.0447(9) 0.658(2) 0.235(12) Uani 0.209(7) 1 d D U P E 1
O65 O 0.807(2) -0.0107(13) 0.8147(12) 0.216(11) Uani 0.209(7) 1 d D U P E 1
Cl6B Cl 0.7404(2) 0.01334(11) 0.7447(3) 0.1179(9) Uani 0.791(7) 1 d D U P E 2
O62B O 0.6984(8) -0.0353(2) 0.7278(9) 0.229(4) Uani 0.791(7) 1 d D U P E 2
O63B O 0.6781(7) 0.0467(3) 0.6658(6) 0.198(4) Uani 0.791(7) 1 d D U P E 2
O64B O 0.8318(6) 0.0105(5) 0.7391(11) 0.282(5) Uani 0.791(7) 1 d D U P E 2
O65B O 0.7519(8) 0.0308(4) 0.8399(6) 0.293(6) Uani 0.791(7) 1 d D U P E 2
Cl71 Cl 0.2773(5) 0.3370(3) 0.3338(5) 0.105(2) Uani 0.539(10) 1 d D U P F 3
O72 O 0.3523(10) 0.3676(5) 0.3290(14) 0.208(6) Uani 0.539(10) 1 d D U P F 3
O73 O 0.3195(10) 0.2941(5) 0.3976(10) 0.213(6) Uani 0.539(10) 1 d D U P F 3
O74 O 0.2184(10) 0.3170(5) 0.2361(7) 0.193(5) Uani 0.539(10) 1 d D U P F 3
O75 O 0.2188(8) 0.3590(5) 0.3779(12) 0.199(6) Uani 0.539(10) 1 d D U P F 3
Cl7B Cl 0.2844(5) 0.3287(3) 0.3198(6) 0.0859(15) Uani 0.461(10) 1 d D U P F 4
O72B O 0.3793(5) 0.3406(5) 0.4007(6) 0.120(4) Uani 0.461(10) 1 d D U P F 4
O73B O 0.2704(8) 0.2758(3) 0.3178(12) 0.141(5) Uani 0.461(10) 1 d D U P F 4
O74B O 0.2919(8) 0.3402(4) 0.2254(6) 0.127(4) Uani 0.461(10) 1 d D U P F 4
O75B O 0.2031(8) 0.3555(5) 0.3192(12) 0.156(5) Uani 0.461(10) 1 d D U P F 4
O101 O 0.8931(9) -0.0713(5) 0.6493(9) 0.296(6) Uani 0.791(7) 1 d . U P E 4


_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
Fe1 N32 2.137(3) . ?
Fe1 N2 2.136(3) . ?
Fe1 N50 2.142(3) . ?
Fe1 N9 2.158(3) . ?
Fe1 N39 2.247(3) . ?
Fe1 N20 2.274(3) . ?
N2 C7 1.323(4) . ?
N2 C3 1.337(4) . ?
C3 C4 1.377(5) . ?
C3 N8 1.406(5) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.369(4) . ?
C6 H6 0.9300 . ?
C7 N19 1.414(4) . ?
N8 N9 1.371(4) . ?
N8 C12 1.371(5) . ?
N9 C10 1.324(5) . ?
C10 C11 1.396(6) . ?
C10 C14 1.483(6) . ?
C11 C12 1.363(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.517(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O15 1.185(5) . ?
C14 O16 1.312(5) . ?
O16 C17B 1.498(7) . ?
O16 C17 1.500(8) . ?
C17 C18 1.471(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17B C18B 1.469(12) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
N19 C23 1.368(4) . ?
N19 N20 1.373(3) . ?
N20 C21 1.348(4) . ?
C21 C22 1.380(5) . ?
C21 C25 1.488(5) . ?
C22 C23 1.363(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.490(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O26 1.192(5) . ?
C25 O27 1.335(5) . ?
O27 C28 1.488(7) . ?
O27 C28B 1.502(7) . ?
C28 C29 1.487(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28B C29B 1.492(13) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
N32 C33 1.329(4) . ?
N32 C37 1.338(4) . ?
C33 C34 1.379(4) . ?
C33 N38 1.413(4) . ?
C34 C35 1.370(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.367(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(5) . ?
C36 H36 0.9300 . ?
C37 N49 1.410(5) . ?
N38 C42 1.360(4) . ?
N38 N39 1.369(3) . ?
N39 C40 1.337(4) . ?
C40 C41 1.380(5) . ?
C40 C44 1.482(5) . ?
C41 C42 1.363(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.494(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O45 1.187(4) . ?
C44 O46 1.318(5) . ?
O46 C47B 1.491(6) . ?
O46 C47 1.496(8) . ?
C47 C48 1.489(12) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47B C48B 1.491(10) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
N49 N50 1.360(4) . ?
N49 C53 1.381(5) . ?
N50 C51 1.329(5) . ?
C51 C52 1.387(6) . ?
C51 C55 1.480(6) . ?
C52 C53 1.357(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.480(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 O56 1.191(5) . ?
C55 O57 1.307(5) . ?
O57 C58B 1.497(7) . ?
O57 C58 1.501(7) . ?
C58 C59 1.542(13) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C58B C59B 1.543(12) . ?
C58B H58C 0.9700 . ?
C58B H58D 0.9700 . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
Cl61 O65 1.326(9) . ?
Cl61 O64 1.351(9) . ?
Cl61 O62 1.369(8) . ?
Cl61 O63 1.377(8) . ?
Cl6B O65B 1.321(7) . ?
Cl6B O64B 1.347(7) . ?
Cl6B O62B 1.369(6) . ?
Cl6B O63B 1.381(6) . ?
Cl71 O75 1.342(7) . ?
Cl71 O74 1.356(7) . ?
Cl71 O72 1.358(7) . ?
Cl71 O73 1.385(7) . ?
Cl7B O75B 1.352(7) . ?
Cl7B O74B 1.369(7) . ?
Cl7B O73B 1.376(7) . ?
Cl7B O72B 1.391(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N32 Fe1 N2 157.61(11) . . ?
N32 Fe1 N50 72.48(11) . . ?
N2 Fe1 N50 123.74(11) . . ?
N32 Fe1 N9 125.27(11) . . ?
N2 Fe1 N9 72.89(11) . . ?
N50 Fe1 N9 92.11(12) . . ?
N32 Fe1 N39 72.54(10) . . ?
N2 Fe1 N39 92.25(10) . . ?
N50 Fe1 N39 143.97(10) . . ?
N9 Fe1 N39 101.08(11) . . ?
N32 Fe1 N20 90.42(9) . . ?
N2 Fe1 N20 71.67(10) . . ?
N50 Fe1 N20 103.08(10) . . ?
N9 Fe1 N20 144.17(10) . . ?
N39 Fe1 N20 85.50(10) . . ?
C7 N2 C3 118.5(3) . . ?
C7 N2 Fe1 121.0(2) . . ?
C3 N2 Fe1 120.3(2) . . ?
N2 C3 C4 122.6(3) . . ?
N2 C3 N8 113.0(3) . . ?
C4 C3 N8 124.4(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 117.1(4) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
N2 C7 C6 123.4(3) . . ?
N2 C7 N19 113.3(3) . . ?
C6 C7 N19 123.3(3) . . ?
N9 N8 C12 111.5(3) . . ?
N9 N8 C3 116.4(3) . . ?
C12 N8 C3 131.9(3) . . ?
C10 N9 N8 105.2(3) . . ?
C10 N9 Fe1 135.8(3) . . ?
N8 N9 Fe1 115.7(2) . . ?
N9 C10 C11 110.7(4) . . ?
N9 C10 C14 117.8(4) . . ?
C11 C10 C14 131.6(4) . . ?
C12 C11 C10 107.2(4) . . ?
C12 C11 H11 126.4 . . ?
C10 C11 H11 126.4 . . ?
C11 C12 N8 105.4(4) . . ?
C11 C12 C13 129.4(4) . . ?
N8 C12 C13 125.0(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O15 C14 O16 125.9(5) . . ?
O15 C14 C10 124.5(4) . . ?
O16 C14 C10 109.6(4) . . ?
C14 O16 C17B 114.7(6) . . ?
C14 O16 C17 120.3(13) . . ?
C18 C17 O16 86.4(15) . . ?
C18 C17 H17A 114.2 . . ?
O16 C17 H17A 114.2 . . ?
C18 C17 H17B 114.2 . . ?
O16 C17 H17B 114.2 . . ?
H17A C17 H17B 111.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C18B C17B O16 106.2(8) . . ?
C18B C17B H17C 110.5 . . ?
O16 C17B H17C 110.5 . . ?
C18B C17B H17D 110.5 . . ?
O16 C17B H17D 110.5 . . ?
H17C C17B H17D 108.7 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C23 N19 N20 112.2(3) . . ?
C23 N19 C7 131.3(3) . . ?
N20 N19 C7 116.4(3) . . ?
C21 N20 N19 103.6(3) . . ?
C21 N20 Fe1 133.8(2) . . ?
N19 N20 Fe1 109.93(17) . . ?
N20 C21 C22 111.4(3) . . ?
N20 C21 C25 119.8(3) . . ?
C22 C21 C25 128.6(3) . . ?
C23 C22 C21 107.2(3) . . ?
C23 C22 H22 126.4 . . ?
C21 C22 H22 126.4 . . ?
C22 C23 N19 105.6(3) . . ?
C22 C23 C24 129.2(4) . . ?
N19 C23 C24 125.2(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O26 C25 O27 125.9(3) . . ?
O26 C25 C21 125.4(3) . . ?
O27 C25 C21 108.7(4) . . ?
C25 O27 C28 118.6(7) . . ?
C25 O27 C28B 111.8(7) . . ?
C29 C28 O27 105.7(8) . . ?
C29 C28 H28A 110.6 . . ?
O27 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
O27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29B C28B O27 99.7(15) . . ?
C29B C28B H28C 111.8 . . ?
O27 C28B H28C 111.8 . . ?
C29B C28B H28D 111.8 . . ?
O27 C28B H28D 111.8 . . ?
H28C C28B H28D 109.6 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C33 N32 C37 119.4(3) . . ?
C33 N32 Fe1 119.8(2) . . ?
C37 N32 Fe1 120.8(2) . . ?
N32 C33 C34 122.2(3) . . ?
N32 C33 N38 113.3(3) . . ?
C34 C33 N38 124.6(3) . . ?
C35 C34 C33 117.3(4) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 117.2(4) . . ?
C35 C36 H36 121.4 . . ?
C37 C36 H36 121.4 . . ?
N32 C37 C36 122.1(3) . . ?
N32 C37 N49 112.7(3) . . ?
C36 C37 N49 125.2(3) . . ?
C42 N38 N39 111.7(3) . . ?
C42 N38 C33 131.5(3) . . ?
N39 N38 C33 116.7(3) . . ?
C40 N39 N38 104.1(3) . . ?
C40 N39 Fe1 132.2(2) . . ?
N38 N39 Fe1 109.76(18) . . ?
N39 C40 C41 111.5(3) . . ?
N39 C40 C44 120.2(3) . . ?
C41 C40 C44 128.3(3) . . ?
C42 C41 C40 106.5(3) . . ?
C42 C41 H41 126.7 . . ?
C40 C41 H41 126.7 . . ?
N38 C42 C41 106.2(3) . . ?
N38 C42 C43 124.8(3) . . ?
C41 C42 C43 129.0(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O45 C44 O46 125.4(3) . . ?
O45 C44 C40 125.0(4) . . ?
O46 C44 C40 109.6(3) . . ?
C44 O46 C47B 116.8(5) . . ?
C44 O46 C47 117.9(9) . . ?
C48 C47 O46 103.6(11) . . ?
C48 C47 H47A 111.0 . . ?
O46 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
O46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O46 C47B C48B 104.1(7) . . ?
O46 C47B H47C 110.9 . . ?
C48B C47B H47C 110.9 . . ?
O46 C47B H47D 110.9 . . ?
C48B C47B H47D 110.9 . . ?
H47C C47B H47D 109.0 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
N50 N49 C53 110.9(3) . . ?
N50 N49 C37 116.2(3) . . ?
C53 N49 C37 132.7(3) . . ?
C51 N50 N49 105.4(3) . . ?
C51 N50 Fe1 136.2(3) . . ?
N49 N50 Fe1 117.6(2) . . ?
N50 C51 C52 110.9(4) . . ?
N50 C51 C55 118.0(4) . . ?
C52 C51 C55 131.1(4) . . ?
C53 C52 C51 107.0(4) . . ?
C53 C52 H52 126.5 . . ?
C51 C52 H52 126.5 . . ?
C52 C53 N49 105.8(3) . . ?
C52 C53 C54 128.6(4) . . ?
N49 C53 C54 125.6(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O56 C55 O57 125.8(4) . . ?
O56 C55 C51 123.3(4) . . ?
O57 C55 C51 110.7(4) . . ?
C55 O57 C58B 120.7(8) . . ?
C55 O57 C58 113.4(6) . . ?
O57 C58 C59 102.8(10) . . ?
O57 C58 H58A 111.2 . . ?
C59 C58 H58A 111.2 . . ?
O57 C58 H58B 111.2 . . ?
C59 C58 H58B 111.2 . . ?
H58A C58 H58B 109.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O57 C58B C59B 99.3(11) . . ?
O57 C58B H58C 111.9 . . ?
C59B C58B H58C 111.9 . . ?
O57 C58B H58D 111.9 . . ?
C59B C58B H58D 111.9 . . ?
H58C C58B H58D 109.6 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
O65 Cl61 O64 110.5(11) . . ?
O65 Cl61 O62 110.8(11) . . ?
O64 Cl61 O62 108.7(11) . . ?
O65 Cl61 O63 112.1(11) . . ?
O64 Cl61 O63 106.7(10) . . ?
O62 Cl61 O63 107.9(11) . . ?
O65B Cl6B O64B 110.1(6) . . ?
O65B Cl6B O62B 110.3(7) . . ?
O64B Cl6B O62B 108.2(6) . . ?
O65B Cl6B O63B 109.6(5) . . ?
O64B Cl6B O63B 108.9(6) . . ?
O62B Cl6B O63B 109.7(5) . . ?
O75 Cl71 O74 110.5(7) . . ?
O75 Cl71 O72 115.6(8) . . ?
O74 Cl71 O72 111.0(8) . . ?
O75 Cl71 O73 104.3(8) . . ?
O74 Cl71 O73 104.6(8) . . ?
O72 Cl71 O73 110.0(8) . . ?
O75B Cl7B O74B 106.6(7) . . ?
O75B Cl7B O73B 112.8(7) . . ?
O74B Cl7B O73B 105.2(7) . . ?
O75B Cl7B O72B 116.9(8) . . ?
O74B Cl7B O72B 105.8(7) . . ?
O73B Cl7B O72B 108.6(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
C7 N2 C3 C4 -0.7(5) . . . . ?
Fe1 N2 C3 C4 175.0(3) . . . . ?
C7 N2 C3 N8 -178.6(3) . . . . ?
Fe1 N2 C3 N8 -2.9(4) . . . . ?
N2 C3 C4 C5 2.7(6) . . . . ?
N8 C3 C4 C5 -179.6(4) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C4 C5 C6 C7 -2.2(6) . . . . ?
C3 N2 C7 C6 -3.0(5) . . . . ?
Fe1 N2 C7 C6 -178.7(3) . . . . ?
C3 N2 C7 N19 177.5(3) . . . . ?
Fe1 N2 C7 N19 1.8(4) . . . . ?
C5 C6 C7 N2 4.4(6) . . . . ?
C5 C6 C7 N19 -176.1(3) . . . . ?
N2 C3 N8 N9 12.0(4) . . . . ?
C4 C3 N8 N9 -165.9(4) . . . . ?
N2 C3 N8 C12 -163.0(4) . . . . ?
C4 C3 N8 C12 19.1(6) . . . . ?
C12 N8 N9 C10 -2.0(4) . . . . ?
C3 N8 N9 C10 -178.0(3) . . . . ?
C12 N8 N9 Fe1 160.6(3) . . . . ?
C3 N8 N9 Fe1 -15.4(4) . . . . ?
N8 N9 C10 C11 1.1(5) . . . . ?
Fe1 N9 C10 C11 -156.1(3) . . . . ?
N8 N9 C10 C14 -179.2(4) . . . . ?
Fe1 N9 C10 C14 23.6(6) . . . . ?
N9 C10 C11 C12 0.1(5) . . . . ?
C14 C10 C11 C12 -179.5(5) . . . . ?
C10 C11 C12 N8 -1.2(5) . . . . ?
C10 C11 C12 C13 174.9(5) . . . . ?
N9 N8 C12 C11 2.0(5) . . . . ?
C3 N8 C12 C11 177.2(4) . . . . ?
N9 N8 C12 C13 -174.4(4) . . . . ?
C3 N8 C12 C13 0.8(7) . . . . ?
N9 C10 C14 O15 -2.6(7) . . . . ?
C11 C10 C14 O15 176.9(5) . . . . ?
N9 C10 C14 O16 174.8(4) . . . . ?
C11 C10 C14 O16 -5.7(7) . . . . ?
O15 C14 O16 C17B 3.1(11) . . . . ?
C10 C14 O16 C17B -174.3(8) . . . . ?
O15 C14 O16 C17 -29.6(13) . . . . ?
C10 C14 O16 C17 153.0(11) . . . . ?
C14 O16 C17 C18 103.7(19) . . . . ?
C14 O16 C17B C18B 172.7(9) . . . . ?
N2 C7 N19 C23 -156.1(3) . . . . ?
C6 C7 N19 C23 24.4(5) . . . . ?
N2 C7 N19 N20 20.6(4) . . . . ?
C6 C7 N19 N20 -158.9(3) . . . . ?
C23 N19 N20 C21 -1.2(3) . . . . ?
C7 N19 N20 C21 -178.5(3) . . . . ?
C23 N19 N20 Fe1 146.6(2) . . . . ?
C7 N19 N20 Fe1 -30.8(3) . . . . ?
N19 N20 C21 C22 1.3(3) . . . . ?
Fe1 N20 C21 C22 -134.6(3) . . . . ?
N19 N20 C21 C25 -175.3(3) . . . . ?
Fe1 N20 C21 C25 48.8(4) . . . . ?
N20 C21 C22 C23 -0.9(4) . . . . ?
C25 C21 C22 C23 175.3(3) . . . . ?
C21 C22 C23 N19 0.2(4) . . . . ?
C21 C22 C23 C24 178.3(4) . . . . ?
N20 N19 C23 C22 0.6(4) . . . . ?
C7 N19 C23 C22 177.4(3) . . . . ?
N20 N19 C23 C24 -177.6(4) . . . . ?
C7 N19 C23 C24 -0.8(6) . . . . ?
N20 C21 C25 O26 22.6(5) . . . . ?
C22 C21 C25 O26 -153.4(4) . . . . ?
N20 C21 C25 O27 -159.5(3) . . . . ?
C22 C21 C25 O27 24.6(5) . . . . ?
O26 C25 O27 C28 12.5(10) . . . . ?
C21 C25 O27 C28 -165.4(9) . . . . ?
O26 C25 O27 C28B -9.2(11) . . . . ?
C21 C25 O27 C28B 172.9(10) . . . . ?
C25 O27 C28 C29 -146.8(13) . . . . ?
C25 O27 C28B C29B 158(2) . . . . ?
C37 N32 C33 C34 -2.5(5) . . . . ?
Fe1 N32 C33 C34 -179.8(3) . . . . ?
C37 N32 C33 N38 177.9(3) . . . . ?
Fe1 N32 C33 N38 0.5(4) . . . . ?
N32 C33 C34 C35 3.0(6) . . . . ?
N38 C33 C34 C35 -177.4(3) . . . . ?
C33 C34 C35 C36 -0.9(6) . . . . ?
C34 C35 C36 C37 -1.6(7) . . . . ?
C33 N32 C37 C36 -0.2(5) . . . . ?
Fe1 N32 C37 C36 177.2(3) . . . . ?
C33 N32 C37 N49 -178.1(3) . . . . ?
Fe1 N32 C37 N49 -0.7(4) . . . . ?
C35 C36 C37 N32 2.1(6) . . . . ?
C35 C36 C37 N49 179.8(4) . . . . ?
N32 C33 N38 C42 -153.9(3) . . . . ?
C34 C33 N38 C42 26.5(5) . . . . ?
N32 C33 N38 N39 21.8(4) . . . . ?
C34 C33 N38 N39 -157.8(3) . . . . ?
C42 N38 N39 C40 -0.7(3) . . . . ?
C33 N38 N39 C40 -177.2(3) . . . . ?
C42 N38 N39 Fe1 145.1(2) . . . . ?
C33 N38 N39 Fe1 -31.5(3) . . . . ?
N38 N39 C40 C41 1.0(4) . . . . ?
Fe1 N39 C40 C41 -133.3(3) . . . . ?
N38 N39 C40 C44 -176.7(3) . . . . ?
Fe1 N39 C40 C44 49.0(4) . . . . ?
N39 C40 C41 C42 -0.9(4) . . . . ?
C44 C40 C41 C42 176.5(3) . . . . ?
N39 N38 C42 C41 0.1(4) . . . . ?
C33 N38 C42 C41 176.0(3) . . . . ?
N39 N38 C42 C43 -176.9(4) . . . . ?
C33 N38 C42 C43 -1.1(6) . . . . ?
C40 C41 C42 N38 0.5(4) . . . . ?
C40 C41 C42 C43 177.4(4) . . . . ?
N39 C40 C44 O45 23.9(5) . . . . ?
C41 C40 C44 O45 -153.3(4) . . . . ?
N39 C40 C44 O46 -156.6(3) . . . . ?
C41 C40 C44 O46 26.2(5) . . . . ?
O45 C44 O46 C47B -2.7(8) . . . . ?
C40 C44 O46 C47B 177.8(6) . . . . ?
O45 C44 O46 C47 25.0(12) . . . . ?
C40 C44 O46 C47 -154.5(11) . . . . ?
C44 O46 C47 C48 -150.3(18) . . . . ?
C44 O46 C47B C48B 138.8(10) . . . . ?
N32 C37 N49 N50 3.7(4) . . . . ?
C36 C37 N49 N50 -174.1(4) . . . . ?
N32 C37 N49 C53 -171.7(4) . . . . ?
C36 C37 N49 C53 10.5(6) . . . . ?
C53 N49 N50 C51 0.1(4) . . . . ?
C37 N49 N50 C51 -176.3(3) . . . . ?
C53 N49 N50 Fe1 171.3(2) . . . . ?
C37 N49 N50 Fe1 -5.1(4) . . . . ?
N49 N50 C51 C52 0.2(4) . . . . ?
Fe1 N50 C51 C52 -168.5(3) . . . . ?
N49 N50 C51 C55 178.3(3) . . . . ?
Fe1 N50 C51 C55 9.6(6) . . . . ?
N50 C51 C52 C53 -0.5(5) . . . . ?
C55 C51 C52 C53 -178.3(4) . . . . ?
C51 C52 C53 N49 0.5(5) . . . . ?
C51 C52 C53 C54 -179.7(5) . . . . ?
N50 N49 C53 C52 -0.4(4) . . . . ?
C37 N49 C53 C52 175.2(4) . . . . ?
N50 N49 C53 C54 179.9(4) . . . . ?
C37 N49 C53 C54 -4.5(7) . . . . ?
N50 C51 C55 O56 19.8(6) . . . . ?
C52 C51 C55 O56 -162.6(5) . . . . ?
N50 C51 C55 O57 -156.3(4) . . . . ?
C52 C51 C55 O57 21.3(6) . . . . ?
O56 C55 O57 C58B 16.0(11) . . . . ?
C51 C55 O57 C58B -168.0(9) . . . . ?
O56 C55 O57 C58 -6.2(12) . . . . ?
C51 C55 O57 C58 169.8(11) . . . . ?
C55 O57 C58 C59 -167.0(18) . . . . ?
C55 O57 C58B C59B -119.3(16) . . . . ?

_refine_diff_density_max         1.151
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057


_exptl_crystal_recrystallization_method 
'diffusion of ether in nitromethane solution'
####################################################################### 
# 
# 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_yg_b1m4
_database_code_depnum_ccdc_archive 'CCDC 2073693'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2021-03-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H21 Cl2 Mn N5 O4'
_chemical_formula_sum            'C19 H21 Cl2 Mn N5 O4'
_chemical_formula_weight         509.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   30.3293(6)
_cell_length_b                   30.3293(6)
_cell_length_c                   13.6082(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10840.7(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    14013
_cell_measurement_theta_min      2.6570
_cell_measurement_theta_max      25.6690

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             4698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.803
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.83245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '150 images, ΔΦ 1.5° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30303
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.686
_diffrn_reflns_theta_max         25.690
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2279
_reflns_number_gt                2119
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;



_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+10.0671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2279
_refine_ls_number_parameters     178
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.6667 0.55542(2) 0.5833 0.05260(14) Uani 1 2 d S T P . .
Cl2 Cl 0.70326(2) 0.54352(2) 0.72456(4) 0.07465(18) Uani 1 1 d . . . . .
N3 N 0.58858(6) 0.54346(6) 0.63336(11) 0.0569(4) Uani 1 1 d . . . . .
N4 N 0.58071(5) 0.58296(6) 0.61389(11) 0.0558(4) Uani 1 1 d . . . . .
C5 C 0.52954(7) 0.56713(7) 0.60551(13) 0.0570(4) Uani 1 1 d . . . . .
C6 C 0.50500(7) 0.51598(8) 0.62112(13) 0.0600(5) Uani 1 1 d . . . . .
H6 H 0.4700 0.4939 0.6206 0.072 Uiso 1 1 calc R U . . .
C7 C 0.54235(7) 0.50295(7) 0.63804(13) 0.0568(4) Uani 1 1 d . . . . .
C8 C 0.6204(5) 0.6305(3) 0.6085(12) 0.058(3) Uani 0.5 1 d G . P A -3
N9 N 0.6621(7) 0.6278(3) 0.5883(15) 0.047(2) Uani 0.5 1 d G . P A -3
C10 C 0.6206(4) 0.6757(5) 0.6137(13) 0.078(3) Uani 0.5 1 d G . P A -3
H10 H 0.5911 0.6766 0.6280 0.093 Uiso 0.5 1 calc R U P A -3
C11 C 0.6657(6) 0.7195(3) 0.5972(18) 0.093(4) Uani 0.5 1 d G . P A -3
H11 H 0.6670 0.7507 0.6010 0.112 Uiso 0.5 1 calc R U P A -3
C8B C 0.7058(5) 0.6713(5) 0.5739(11) 0.0486(17) Uani 0.5 1 d G . P A -3
C10B C 0.7089(4) 0.7180(3) 0.5750(13) 0.089(4) Uani 0.5 1 d G . P A -3
H10B H 0.7393 0.7476 0.5612 0.106 Uiso 0.5 1 calc R U P A -3
C12 C 0.50793(8) 0.60048(9) 0.58277(17) 0.0732(6) Uani 1 1 d . . . . .
H12A H 0.4722 0.5798 0.5689 0.110 Uiso 1 1 calc R U . . .
H12B H 0.5250 0.6212 0.5266 0.110 Uiso 1 1 calc R U . . .
H12C H 0.5126 0.6220 0.6382 0.110 Uiso 1 1 calc R U . . .
C13 C 0.53416(8) 0.45179(8) 0.65874(14) 0.0665(5) Uani 1 1 d . . . . .
O14 O 0.49290(6) 0.41466(6) 0.66008(15) 0.0974(6) Uani 1 1 d . . . . .
O15 O 0.57680(6) 0.45177(6) 0.67628(14) 0.0877(5) Uani 1 1 d D . . . .
C16 C 0.5729(4) 0.4023(3) 0.6930(12) 0.138(7) Uani 0.608(16) 1 d D . P B 1
H16A H 0.5436 0.3822 0.7347 0.165 Uiso 0.608(16) 1 calc R U P B 1
H16B H 0.5666 0.3848 0.6304 0.165 Uiso 0.608(16) 1 calc R U P B 1
C17 C 0.6138(3) 0.4042(3) 0.7342(13) 0.179(7) Uani 0.608(16) 1 d D . P B 1
H17A H 0.6432 0.4246 0.6944 0.268 Uiso 0.608(16) 1 calc R U P B 1
H17B H 0.6086 0.3703 0.7394 0.268 Uiso 0.608(16) 1 calc R U P B 1
H17C H 0.6189 0.4189 0.7986 0.268 Uiso 0.608(16) 1 calc R U P B 1
C16B C 0.5729(8) 0.4036(5) 0.7053(15) 0.133(10) Uani 0.392(16) 1 d D . P B 2
H16C H 0.5892 0.4071 0.7685 0.159 Uiso 0.392(16) 1 calc R U P B 2
H16D H 0.5374 0.3773 0.7107 0.159 Uiso 0.392(16) 1 calc R U P B 2
C17B C 0.5962(11) 0.3910(6) 0.6361(15) 0.220(12) Uani 0.392(16) 1 d D . P B 2
H17D H 0.6278 0.4205 0.6183 0.329 Uiso 0.392(16) 1 calc R U P B 2
H17E H 0.5747 0.3782 0.5792 0.329 Uiso 0.392(16) 1 calc R U P B 2
H17F H 0.6027 0.3652 0.6612 0.329 Uiso 0.392(16) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N9 2.268(2) . ?
Mn1 N3 2.3120(15) 18_655 ?
Mn1 N3 2.3120(15) . ?
Mn1 Cl2 2.3359(5) . ?
Mn1 Cl2 2.3359(5) 18_655 ?
N3 C7 1.326(2) . ?
N3 N4 1.359(2) . ?
N4 C8 1.340(9) . ?
N4 C5 1.381(2) . ?
C5 C6 1.360(3) . ?
C5 C12 1.487(3) . ?
C6 C7 1.393(3) . ?
C6 H6 0.9300 . ?
C7 C13 1.471(3) . ?
C8 N9 1.3374 . ?
C8 C10 1.3705 . ?
N9 C8B 1.3375 . ?
C10 C11 1.3672 . ?
C10 H10 0.9300 . ?
C11 C10B 1.3672 . ?
C11 H11 0.9300 . ?
C8B C10B 1.3706 . ?
C10B H10B 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O14 1.194(2) . ?
C13 O15 1.315(3) . ?
O15 C16B 1.462(8) . ?
O15 C16 1.462(5) . ?
C16 C17 1.336(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16B C17B 1.342(15) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Mn1 N3 72.6(5) . 18_655 ?
N9 Mn1 N3 65.8(5) . . ?
N3 Mn1 N3 138.37(8) 18_655 . ?
N9 Mn1 Cl2 112.9(5) . . ?
N3 Mn1 Cl2 90.94(4) 18_655 . ?
N3 Mn1 Cl2 105.20(4) . . ?
N9 Mn1 Cl2 113.2(5) . 18_655 ?
N3 Mn1 Cl2 105.19(4) 18_655 18_655 ?
N3 Mn1 Cl2 90.95(4) . 18_655 ?
Cl2 Mn1 Cl2 133.83(4) . 18_655 ?
C7 N3 N4 104.83(15) . . ?
C7 N3 Mn1 133.26(13) . . ?
N4 N3 Mn1 114.95(11) . . ?
C8 N4 N3 119.9(6) . . ?
C8 N4 C5 128.2(6) . . ?
N3 N4 C5 111.82(15) . . ?
C6 C5 N4 105.22(16) . . ?
C6 C5 C12 129.21(17) . . ?
N4 C5 C12 125.57(18) . . ?
C5 C6 C7 106.89(16) . . ?
C5 C6 H6 126.6 . . ?
C7 C6 H6 126.6 . . ?
N3 C7 C6 111.24(18) . . ?
N3 C7 C13 121.98(18) . . ?
C6 C7 C13 126.78(18) . . ?
N9 C8 N4 108.3(11) . . ?
N9 C8 C10 122.7 . . ?
N4 C8 C10 128.7(11) . . ?
C8 N9 C8B 118.1 . . ?
C8 N9 Mn1 125.6(9) . . ?
C8B N9 Mn1 116.2(9) . . ?
C11 C10 C8 117.8 . . ?
C11 C10 H10 121.1 . . ?
C8 C10 H10 121.1 . . ?
C10 C11 C10B 120.9 . . ?
C10 C11 H11 119.6 . . ?
C10B C11 H11 119.6 . . ?
N9 C8B C10B 122.7 . . ?
C11 C10B C8B 117.7 . . ?
C11 C10B H10B 121.1 . . ?
C8B C10B H10B 121.1 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O14 C13 O15 124.3(2) . . ?
O14 C13 C7 122.9(2) . . ?
O15 C13 C7 112.81(17) . . ?
C13 O15 C16B 117.5(9) . . ?
C13 O15 C16 116.9(5) . . ?
C17 C16 O15 115.1(8) . . ?
C17 C16 H16A 108.5 . . ?
O15 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
O15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17B C16B O15 107.7(10) . . ?
C17B C16B H16C 110.2 . . ?
O15 C16B H16C 110.2 . . ?
C17B C16B H16D 110.2 . . ?
O15 C16B H16D 110.2 . . ?
H16C C16B H16D 108.5 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 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
C7 N3 N4 C8 177.2(8) . . . . ?
Mn1 N3 N4 C8 -28.0(8) . . . . ?
C7 N3 N4 C5 -0.53(19) . . . . ?
Mn1 N3 N4 C5 154.31(12) . . . . ?
C8 N4 C5 C6 -177.1(9) . . . . ?
N3 N4 C5 C6 0.4(2) . . . . ?
C8 N4 C5 C12 3.7(9) . . . . ?
N3 N4 C5 C12 -178.83(18) . . . . ?
N4 C5 C6 C7 -0.2(2) . . . . ?
C12 C5 C6 C7 179.07(19) . . . . ?
N4 N3 C7 C6 0.4(2) . . . . ?
Mn1 N3 C7 C6 -147.61(14) . . . . ?
N4 N3 C7 C13 -179.60(16) . . . . ?
Mn1 N3 C7 C13 32.4(3) . . . . ?
C5 C6 C7 N3 -0.2(2) . . . . ?
C5 C6 C7 C13 179.85(17) . . . . ?
N3 N4 C8 N9 22.7(6) . . . . ?
C5 N4 C8 N9 -160.0(6) . . . . ?
N3 N4 C8 C10 -162.5(10) . . . . ?
C5 N4 C8 C10 14.8(17) . . . . ?
N4 C8 N9 C8B 176.1(11) . . . . ?
C10 C8 N9 C8B 1.0 . . . . ?
N4 C8 N9 Mn1 -7.2(6) . . . . ?
C10 C8 N9 Mn1 177.7(14) . . . . ?
N9 C8 C10 C11 0.1 . . . . ?
N4 C8 C10 C11 -174.0(13) . . . . ?
C8 C10 C11 C10B 0.8 . . . . ?
C8 N9 C8B C10B -2.9 . . . . ?
Mn1 N9 C8B C10B -179.9(13) . . . . ?
C10 C11 C10B C8B -2.5 . . . . ?
N9 C8B C10B C11 3.7 . . . . ?
N3 C7 C13 O14 -177.5(2) . . . . ?
C6 C7 C13 O14 2.5(3) . . . . ?
N3 C7 C13 O15 3.1(3) . . . . ?
C6 C7 C13 O15 -176.89(18) . . . . ?
O14 C13 O15 C16B -4.0(10) . . . . ?
C7 C13 O15 C16B 175.4(9) . . . . ?
O14 C13 O15 C16 3.6(8) . . . . ?
C7 C13 O15 C16 -177.1(8) . . . . ?
C13 O15 C16 C17 -163.9(13) . . . . ?
C13 O15 C16B C17B 117(2) . . . . ?

_refine_diff_density_max         0.203
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.032



_exptl_crystal_recrystallization_method 
'diffusion of ether in nitromethane solution'
####################################################################### 
# 
# 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_yg_B1M6_2
_database_code_depnum_ccdc_archive 'CCDC 2073692'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2021-03-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H42 N10 Ni O8, 2(Cl O4) [+ solvent]'
_chemical_formula_sum            'C38 H42 Cl2 N10 Ni O16'
_chemical_formula_weight         1024.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   29.5243(11)
_cell_length_b                   13.8841(4)
_cell_length_c                   22.5685(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.786(4)
_cell_angle_gamma                90
_cell_volume                     8902.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17306
_cell_measurement_theta_min      3.0450
_cell_measurement_theta_max      25.6440

_exptl_crystal_description       block
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             4240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.71206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?




_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '120 images, ΔΦ 2.0° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39648
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.846
_diffrn_reflns_theta_max         25.689
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8411
_reflns_number_gt                7796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       MAR
_computing_cell_refinement       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;




_refine_special_details          
;Squeeze used to remove partially occupied disordered H2O
molecule on 2-fold axis

crystals not stable at RT,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+15.1338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8411
_refine_ls_number_parameters     628
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.63051(2) 0.81145(2) 0.39095(2) 0.02006(8) Uani 1 1 d . . . . .
N2 N 0.65922(5) 0.94297(11) 0.39857(7) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.70576(6) 0.95188(14) 0.41351(8) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.72854(7) 1.03922(14) 0.42813(9) 0.0279(4) Uani 1 1 d . . . . .
H4 H 0.7619 1.0440 0.4395 0.033 Uiso 1 1 calc R U . . .
C5 C 0.70015(8) 1.11947(15) 0.42527(10) 0.0324(4) Uani 1 1 d . . . . .
H5 H 0.7144 1.1807 0.4359 0.039 Uiso 1 1 calc R U . . .
C6 C 0.65158(7) 1.11245(14) 0.40730(10) 0.0308(4) Uani 1 1 d . . . . .
H6 H 0.6321 1.1677 0.4042 0.037 Uiso 1 1 calc R U . . .
C7 C 0.63265(7) 1.02137(14) 0.39402(8) 0.0246(4) Uani 1 1 d . . . . .
N8 N 0.72909(5) 0.86282(11) 0.41269(7) 0.0223(3) Uani 1 1 d . . . . .
N9 N 0.70581(5) 0.78069(11) 0.42090(7) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.73445(7) 0.70928(14) 0.41437(8) 0.0241(4) Uani 1 1 d . . . . .
C11 C 0.77486(7) 0.74469(15) 0.40118(9) 0.0287(4) Uani 1 1 d . . . . .
H11 H 0.8000 0.7080 0.3941 0.034 Uiso 1 1 calc R U . . .
C12 C 0.77093(7) 0.84301(15) 0.40042(9) 0.0278(4) Uani 1 1 d . . . . .
C13 C 0.80363(8) 0.91705(17) 0.38859(13) 0.0420(6) Uani 1 1 d . . . . .
H13A H 0.7859 0.9640 0.3587 0.063 Uiso 1 1 calc R U . . .
H13B H 0.8274 0.8861 0.3720 0.063 Uiso 1 1 calc R U . . .
H13C H 0.8191 0.9500 0.4272 0.063 Uiso 1 1 calc R U . . .
C14 C 0.72444(7) 0.60731(14) 0.42696(9) 0.0255(4) Uani 1 1 d . . . . .
O15 O 0.70365(5) 0.58441(10) 0.46379(6) 0.0301(3) Uani 1 1 d . . . . .
O16 O 0.74305(6) 0.54767(10) 0.39391(7) 0.0363(3) Uani 1 1 d . . . . .
C17 C 0.74277(10) 0.44417(15) 0.40847(12) 0.0440(6) Uani 1 1 d . . . . .
H17A H 0.7174 0.4304 0.4282 0.053 Uiso 1 1 calc R U . . .
H17B H 0.7732 0.4258 0.4375 0.053 Uiso 1 1 calc R U . . .
C18 C 0.73507(10) 0.38781(17) 0.35069(12) 0.0454(6) Uani 1 1 d . . . . .
H18A H 0.7035 0.4012 0.3240 0.068 Uiso 1 1 calc R U . . .
H18B H 0.7379 0.3189 0.3605 0.068 Uiso 1 1 calc R U . . .
H18C H 0.7587 0.4061 0.3295 0.068 Uiso 1 1 calc R U . . .
N19 N 0.58391(6) 1.00035(11) 0.37402(7) 0.0246(3) Uani 1 1 d . . . . .
N20 N 0.57151(5) 0.90524(12) 0.36723(7) 0.0244(3) Uani 1 1 d . . . . .
C21 C 0.52509(7) 0.90613(15) 0.34224(9) 0.0283(4) Uani 1 1 d . . . . .
C22 C 0.50770(7) 0.99991(16) 0.33241(10) 0.0324(4) Uani 1 1 d . . . . .
H22 H 0.4759 1.0186 0.3151 0.039 Uiso 1 1 calc R U . . .
C23 C 0.54556(7) 1.05959(15) 0.35256(9) 0.0297(4) Uani 1 1 d . . . . .
C24 C 0.54641(8) 1.16691(16) 0.35081(12) 0.0406(5) Uani 1 1 d . . . . .
H24A H 0.5571 1.1920 0.3929 0.061 Uiso 1 1 calc R U . . .
H24B H 0.5147 1.1911 0.3311 0.061 Uiso 1 1 calc R U . . .
H24C H 0.5680 1.1882 0.3273 0.061 Uiso 1 1 calc R U . . .
C25 C 0.49605(7) 0.81819(16) 0.32693(10) 0.0338(5) Uani 1 1 d . . . . .
O26 O 0.45498(6) 0.82175(13) 0.30173(10) 0.0587(5) Uani 1 1 d . . . . .
O27 O 0.51988(5) 0.73791(12) 0.34343(9) 0.0494(5) Uani 1 1 d . . . . .
C28 C 0.49235(9) 0.64920(19) 0.32918(15) 0.0587(8) Uani 1 1 d . . . . .
H28A H 0.5134 0.5947 0.3269 0.070 Uiso 1 1 calc R U . . .
H28B H 0.4689 0.6555 0.2886 0.070 Uiso 1 1 calc R U . . .
C29 C 0.46800(12) 0.6296(3) 0.37704(16) 0.0765(11) Uani 1 1 d . . . . .
H29A H 0.4905 0.6341 0.4178 0.115 Uiso 1 1 calc R U . . .
H29B H 0.4544 0.5647 0.3712 0.115 Uiso 1 1 calc R U . . .
H29C H 0.4428 0.6770 0.3739 0.115 Uiso 1 1 calc R U . . .
N32 N 0.61468(5) 0.67068(11) 0.38178(7) 0.0222(3) Uani 1 1 d . . . . .
C33 C 0.62054(7) 0.62288(14) 0.33307(9) 0.0256(4) Uani 1 1 d . . . . .
C34 C 0.61463(8) 0.52403(15) 0.32687(10) 0.0337(5) Uani 1 1 d . . . . .
H34 H 0.6174 0.4913 0.2911 0.040 Uiso 1 1 calc R U . . .
C35 C 0.60452(8) 0.47515(15) 0.37518(11) 0.0365(5) Uani 1 1 d . . . . .
H35 H 0.6007 0.4072 0.3727 0.044 Uiso 1 1 calc R U . . .
C36 C 0.59978(8) 0.52289(15) 0.42696(10) 0.0325(4) Uani 1 1 d . . . . .
H36 H 0.5936 0.4892 0.4605 0.039 Uiso 1 1 calc R U . . .
C37 C 0.60448(6) 0.62189(14) 0.42755(9) 0.0249(4) Uani 1 1 d . . . . .
N38 N 0.63317(6) 0.68420(11) 0.29004(7) 0.0252(3) Uani 1 1 d . . . . .
N39 N 0.63321(5) 0.78133(11) 0.30094(7) 0.0238(3) Uani 1 1 d . . . . .
C40 C 0.64626(7) 0.82175(15) 0.25485(9) 0.0273(4) Uani 1 1 d . . . . .
C41 C 0.65533(7) 0.75208(16) 0.21482(9) 0.0331(5) Uani 1 1 d . . . . .
H41 H 0.6655 0.7633 0.1789 0.040 Uiso 1 1 calc R U . . .
C42 C 0.64684(7) 0.66486(16) 0.23737(9) 0.0312(4) Uani 1 1 d . . . . .
C43 C 0.65116(10) 0.56721(17) 0.21237(11) 0.0439(6) Uani 1 1 d . . . . .
H43A H 0.6610 0.5730 0.1744 0.066 Uiso 1 1 calc R U . . .
H43B H 0.6207 0.5344 0.2034 0.066 Uiso 1 1 calc R U . . .
H43C H 0.6746 0.5299 0.2428 0.066 Uiso 1 1 calc R U . . .
C44 C 0.64562(7) 0.92828(15) 0.24783(9) 0.0292(4) Uani 1 1 d . . . . .
O45 O 0.62253(6) 0.98201(11) 0.26893(7) 0.0371(3) Uani 1 1 d . . . . .
O46 O 0.67333(6) 0.95344(12) 0.21251(8) 0.0453(4) Uani 1 1 d . . . . .
C47 C 0.67546(10) 1.05663(19) 0.19993(12) 0.0484(6) Uani 1 1 d . . . . .
H47A H 0.6444 1.0864 0.1968 0.058 Uiso 1 1 calc R U . . .
H47B H 0.6829 1.0659 0.1601 0.058 Uiso 1 1 calc R U . . .
C48 C 0.71210(13) 1.1045(3) 0.24986(16) 0.0770(10) Uani 1 1 d . . . . .
H48A H 0.7022 1.1040 0.2880 0.116 Uiso 1 1 calc R U . . .
H48B H 0.7162 1.1711 0.2380 0.116 Uiso 1 1 calc R U . . .
H48C H 0.7419 1.0697 0.2565 0.116 Uiso 1 1 calc R U . . .
N49 N 0.60017(6) 0.68289(11) 0.47594(7) 0.0245(3) Uani 1 1 d . . . . .
N50 N 0.61379(6) 0.77682(11) 0.47407(7) 0.0239(3) Uani 1 1 d . . . . .
C51 C 0.60048(7) 0.81979(14) 0.51940(9) 0.0259(4) Uani 1 1 d . . . . .
C52 C 0.57863(7) 0.75538(15) 0.55007(9) 0.0316(4) Uani 1 1 d . . . . .
H52 H 0.5661 0.7695 0.5837 0.038 Uiso 1 1 calc R U . . .
C53 C 0.57877(7) 0.66828(15) 0.52245(9) 0.0299(4) Uani 1 1 d . . . . .
C54 C 0.56050(9) 0.57427(16) 0.53819(11) 0.0402(5) Uani 1 1 d . . . . .
H54A H 0.5438 0.5844 0.5697 0.060 Uiso 1 1 calc R U . . .
H54B H 0.5869 0.5300 0.5540 0.060 Uiso 1 1 calc R U . . .
H54C H 0.5389 0.5467 0.5012 0.060 Uiso 1 1 calc R U . . .
C55 C 0.61005(7) 0.92402(15) 0.53198(9) 0.0297(4) Uani 1 1 d . . . . .
O56 O 0.64095(6) 0.96720(12) 0.51891(8) 0.0449(4) Uani 1 1 d . . . . .
O57 O 0.58046(6) 0.95855(11) 0.56178(9) 0.0467(4) Uani 1 1 d . . . . .
C58 C 0.58291(10) 1.06149(18) 0.57599(15) 0.0550(7) Uani 1 1 d . . . . .
H58A H 0.6132 1.0882 0.5725 0.066 Uiso 1 1 calc R U . . .
H58B H 0.5811 1.0717 0.6187 0.066 Uiso 1 1 calc R U . . .
C59 C 0.54281(12) 1.1114(2) 0.53181(15) 0.0643(8) Uani 1 1 d . . . . .
H59A H 0.5452 1.1022 0.4897 0.096 Uiso 1 1 calc R U . . .
H59B H 0.5439 1.1804 0.5414 0.096 Uiso 1 1 calc R U . . .
H59C H 0.5130 1.0844 0.5354 0.096 Uiso 1 1 calc R U . . .
Cl81 Cl 0.60201(3) 0.29333(5) 0.21784(3) 0.04958(16) Uani 1 1 d . . . . .
O82 O 0.64223(10) 0.2897(2) 0.19516(12) 0.0990(10) Uani 1 1 d . . . . .
O83 O 0.61586(8) 0.30416(14) 0.28291(9) 0.0587(5) Uani 1 1 d . . . . .
O84 O 0.57361(14) 0.37423(19) 0.19130(14) 0.1221(12) Uani 1 1 d . . . . .
O85 O 0.57544(7) 0.20817(14) 0.20053(9) 0.0561(5) Uani 1 1 d . . . . .
Cl86 Cl 0.85080(4) 0.19312(7) 0.47389(4) 0.03170(19) Uani 0.919(3) 1 d D . P A
1
O87 O 0.81641(11) 0.17658(19) 0.50609(13) 0.0739(8) Uani 0.919(3) 1 d D . P A 1
O88 O 0.89436(8) 0.20746(17) 0.51857(11) 0.0687(7) Uani 0.919(3) 1 d D . P A 1
O89 O 0.85341(10) 0.11059(15) 0.43759(11) 0.0689(7) Uani 0.919(3) 1 d D . P A 1
O90 O 0.83890(10) 0.27553(15) 0.43592(11) 0.0665(7) Uani 0.919(3) 1 d D . P A 1
Cl6B Cl 0.8450(5) 0.1898(9) 0.4603(5) 0.03170(19) Uani 0.081(3) 1 d D . P A 2
O87B O 0.8292(11) 0.1433(19) 0.5068(11) 0.0739(8) Uani 0.081(3) 1 d D . P A 2
O88B O 0.8854(6) 0.1396(16) 0.4546(11) 0.0687(7) Uani 0.081(3) 1 d D . P A 2
O89B O 0.8082(7) 0.1790(15) 0.4049(8) 0.0689(7) Uani 0.081(3) 1 d D . P A 2
O90B O 0.8552(9) 0.2882(10) 0.4732(11) 0.0665(7) Uani 0.081(3) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.0008(15) . ?
Ni1 N32 2.0072(16) . ?
Ni1 N39 2.0966(16) . ?
Ni1 N50 2.1207(16) . ?
Ni1 N20 2.1236(16) . ?
Ni1 N9 2.1826(16) . ?
N2 C3 1.329(2) . ?
N2 C7 1.329(2) . ?
C3 C4 1.382(3) . ?
C3 N8 1.418(2) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 N19 1.416(2) . ?
N8 C12 1.365(2) . ?
N8 N9 1.370(2) . ?
N9 C10 1.337(2) . ?
C10 C11 1.395(3) . ?
C10 C14 1.489(3) . ?
C11 C12 1.370(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.483(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O15 1.203(2) . ?
C14 O16 1.329(2) . ?
O16 C17 1.475(3) . ?
C17 C18 1.484(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N19 N20 1.368(2) . ?
N19 C23 1.376(3) . ?
N20 C21 1.333(2) . ?
C21 C22 1.395(3) . ?
C21 C25 1.478(3) . ?
C22 C23 1.366(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.491(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O26 1.192(3) . ?
C25 O27 1.317(3) . ?
O27 C28 1.462(3) . ?
C28 C29 1.476(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N32 C33 1.335(2) . ?
N32 C37 1.336(2) . ?
C33 C34 1.386(3) . ?
C33 N38 1.416(3) . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 N49 1.415(2) . ?
N38 N39 1.371(2) . ?
N38 C42 1.382(3) . ?
N39 C40 1.328(3) . ?
C40 C41 1.398(3) . ?
C40 C44 1.487(3) . ?
C41 C42 1.363(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.487(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 O45 1.194(3) . ?
C44 O46 1.335(2) . ?
O46 C47 1.465(3) . ?
C47 C48 1.489(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N49 N50 1.369(2) . ?
N49 C53 1.379(2) . ?
N50 C51 1.332(3) . ?
C51 C52 1.392(3) . ?
C51 C55 1.487(3) . ?
C52 C53 1.361(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.492(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 O56 1.194(3) . ?
C55 O57 1.328(3) . ?
O57 C58 1.462(3) . ?
C58 C59 1.495(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Cl81 O85 1.4139(18) . ?
Cl81 O82 1.416(3) . ?
Cl81 O83 1.4213(19) . ?
Cl81 O84 1.432(3) . ?
Cl86 O90 1.415(2) . ?
Cl86 O88 1.416(2) . ?
Cl86 O87 1.419(2) . ?
Cl86 O89 1.423(2) . ?
Cl6B O90B 1.412(9) . ?
Cl6B O87B 1.413(9) . ?
Cl6B O88B 1.418(9) . ?
Cl6B O89B 1.423(9) . ?

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
N2 Ni1 N32 168.21(6) . . ?
N2 Ni1 N39 97.96(6) . . ?
N32 Ni1 N39 76.99(6) . . ?
N2 Ni1 N50 109.03(6) . . ?
N32 Ni1 N50 76.51(6) . . ?
N39 Ni1 N50 153.01(6) . . ?
N2 Ni1 N20 76.19(6) . . ?
N32 Ni1 N20 114.78(6) . . ?
N39 Ni1 N20 97.05(6) . . ?
N50 Ni1 N20 89.41(6) . . ?
N2 Ni1 N9 77.29(6) . . ?
N32 Ni1 N9 91.74(6) . . ?
N39 Ni1 N9 87.54(6) . . ?
N50 Ni1 N9 98.30(6) . . ?
N20 Ni1 N9 153.46(6) . . ?
C3 N2 C7 119.43(16) . . ?
C3 N2 Ni1 119.44(13) . . ?
C7 N2 Ni1 120.89(13) . . ?
N2 C3 C4 123.00(18) . . ?
N2 C3 N8 112.83(16) . . ?
C4 C3 N8 124.17(17) . . ?
C3 C4 C5 116.46(18) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 H4 121.8 . . ?
C6 C5 C4 121.52(19) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 116.99(19) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
N2 C7 C6 122.48(18) . . ?
N2 C7 N19 112.52(16) . . ?
C6 C7 N19 125.00(18) . . ?
C12 N8 N9 112.00(15) . . ?
C12 N8 C3 130.37(16) . . ?
N9 N8 C3 117.44(14) . . ?
C10 N9 N8 104.28(14) . . ?
C10 N9 Ni1 137.09(13) . . ?
N8 N9 Ni1 107.55(11) . . ?
N9 C10 C11 111.43(17) . . ?
N9 C10 C14 121.31(17) . . ?
C11 C10 C14 126.95(17) . . ?
C12 C11 C10 106.22(17) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
N8 C12 C11 106.05(17) . . ?
N8 C12 C13 124.46(18) . . ?
C11 C12 C13 129.49(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O15 C14 O16 126.13(18) . . ?
O15 C14 C10 123.24(17) . . ?
O16 C14 C10 110.58(16) . . ?
C14 O16 C17 117.00(16) . . ?
O16 C17 C18 109.07(19) . . ?
O16 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
O16 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N20 N19 C23 111.60(16) . . ?
N20 N19 C7 116.89(15) . . ?
C23 N19 C7 131.00(17) . . ?
C21 N20 N19 104.56(16) . . ?
C21 N20 Ni1 142.28(14) . . ?
N19 N20 Ni1 112.81(11) . . ?
N20 C21 C22 111.56(18) . . ?
N20 C21 C25 123.76(18) . . ?
C22 C21 C25 124.68(18) . . ?
C23 C22 C21 106.31(18) . . ?
C23 C22 H22 126.8 . . ?
C21 C22 H22 126.8 . . ?
C22 C23 N19 105.95(18) . . ?
C22 C23 C24 127.99(19) . . ?
N19 C23 C24 126.04(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O26 C25 O27 124.5(2) . . ?
O26 C25 C21 121.8(2) . . ?
O27 C25 C21 113.71(18) . . ?
C25 O27 C28 115.38(18) . . ?
O27 C28 C29 110.3(3) . . ?
O27 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
O27 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 N32 C37 119.44(17) . . ?
C33 N32 Ni1 119.36(13) . . ?
C37 N32 Ni1 120.59(13) . . ?
N32 C33 C34 122.31(18) . . ?
N32 C33 N38 112.54(16) . . ?
C34 C33 N38 125.16(18) . . ?
C35 C34 C33 117.02(19) . . ?
C35 C34 H34 121.5 . . ?
C33 C34 H34 121.5 . . ?
C36 C35 C34 121.6(2) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C37 C36 C35 116.88(19) . . ?
C37 C36 H36 121.6 . . ?
C35 C36 H36 121.6 . . ?
N32 C37 C36 122.69(18) . . ?
N32 C37 N49 112.32(16) . . ?
C36 C37 N49 124.98(18) . . ?
N39 N38 C42 111.07(16) . . ?
N39 N38 C33 117.13(15) . . ?
C42 N38 C33 131.79(17) . . ?
C40 N39 N38 105.15(15) . . ?
C40 N39 Ni1 140.37(14) . . ?
N38 N39 Ni1 111.83(11) . . ?
N39 C40 C41 111.17(18) . . ?
N39 C40 C44 120.39(18) . . ?
C41 C40 C44 128.19(18) . . ?
C42 C41 C40 106.64(18) . . ?
C42 C41 H41 126.7 . . ?
C40 C41 H41 126.7 . . ?
C41 C42 N38 105.97(18) . . ?
C41 C42 C43 128.67(19) . . ?
N38 C42 C43 125.37(19) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O45 C44 O46 125.7(2) . . ?
O45 C44 C40 124.83(18) . . ?
O46 C44 C40 109.39(18) . . ?
C44 O46 C47 115.93(18) . . ?
O46 C47 C48 110.5(2) . . ?
O46 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
O46 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N50 N49 C53 111.28(16) . . ?
N50 N49 C37 117.23(15) . . ?
C53 N49 C37 130.94(16) . . ?
C51 N50 N49 104.61(15) . . ?
C51 N50 Ni1 139.98(13) . . ?
N49 N50 Ni1 112.61(11) . . ?
N50 C51 C52 111.57(18) . . ?
N50 C51 C55 120.13(17) . . ?
C52 C51 C55 128.29(18) . . ?
C53 C52 C51 106.46(18) . . ?
C53 C52 H52 126.8 . . ?
C51 C52 H52 126.8 . . ?
C52 C53 N49 106.08(17) . . ?
C52 C53 C54 128.46(19) . . ?
N49 C53 C54 125.46(19) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O56 C55 O57 126.6(2) . . ?
O56 C55 C51 124.03(19) . . ?
O57 C55 C51 109.34(17) . . ?
C55 O57 C58 117.63(18) . . ?
O57 C58 C59 108.9(2) . . ?
O57 C58 H58A 109.9 . . ?
C59 C58 H58A 109.9 . . ?
O57 C58 H58B 109.9 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O85 Cl81 O82 109.09(15) . . ?
O85 Cl81 O83 110.86(12) . . ?
O82 Cl81 O83 110.08(15) . . ?
O85 Cl81 O84 108.83(17) . . ?
O82 Cl81 O84 109.3(2) . . ?
O83 Cl81 O84 108.68(16) . . ?
O90 Cl86 O88 110.20(17) . . ?
O90 Cl86 O87 110.28(18) . . ?
O88 Cl86 O87 107.22(18) . . ?
O90 Cl86 O89 110.22(16) . . ?
O88 Cl86 O89 110.01(17) . . ?
O87 Cl86 O89 108.84(16) . . ?
O90B Cl6B O87B 112.7(12) . . ?
O90B Cl6B O88B 110.8(12) . . ?
O87B Cl6B O88B 107.3(12) . . ?
O90B Cl6B O89B 110.6(12) . . ?
O87B Cl6B O89B 106.2(12) . . ?
O88B Cl6B O89B 109.1(11) . . ?

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
C7 N2 C3 C4 3.7(3) . . . . ?
Ni1 N2 C3 C4 -170.63(14) . . . . ?
C7 N2 C3 N8 -176.21(15) . . . . ?
Ni1 N2 C3 N8 9.4(2) . . . . ?
N2 C3 C4 C5 -1.3(3) . . . . ?
N8 C3 C4 C5 178.59(18) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C3 N2 C7 C6 -3.4(3) . . . . ?
Ni1 N2 C7 C6 170.92(15) . . . . ?
C3 N2 C7 N19 176.25(15) . . . . ?
Ni1 N2 C7 N19 -9.5(2) . . . . ?
C5 C6 C7 N2 0.7(3) . . . . ?
C5 C6 C7 N19 -178.91(18) . . . . ?
N2 C3 N8 C12 150.10(19) . . . . ?
C4 C3 N8 C12 -29.8(3) . . . . ?
N2 C3 N8 N9 -24.5(2) . . . . ?
C4 C3 N8 N9 155.57(17) . . . . ?
C12 N8 N9 C10 0.9(2) . . . . ?
C3 N8 N9 C10 176.45(15) . . . . ?
C12 N8 N9 Ni1 -149.93(13) . . . . ?
C3 N8 N9 Ni1 25.62(17) . . . . ?
N8 N9 C10 C11 -1.0(2) . . . . ?
Ni1 N9 C10 C11 135.92(17) . . . . ?
N8 N9 C10 C14 173.02(16) . . . . ?
Ni1 N9 C10 C14 -50.0(3) . . . . ?
N9 C10 C11 C12 0.8(2) . . . . ?
C14 C10 C11 C12 -172.83(18) . . . . ?
N9 N8 C12 C11 -0.4(2) . . . . ?
C3 N8 C12 C11 -175.24(18) . . . . ?
N9 N8 C12 C13 179.1(2) . . . . ?
C3 N8 C12 C13 4.3(3) . . . . ?
C10 C11 C12 N8 -0.2(2) . . . . ?
C10 C11 C12 C13 -179.8(2) . . . . ?
N9 C10 C14 O15 -29.5(3) . . . . ?
C11 C10 C14 O15 143.6(2) . . . . ?
N9 C10 C14 O16 152.82(17) . . . . ?
C11 C10 C14 O16 -34.1(3) . . . . ?
O15 C14 O16 C17 -7.1(3) . . . . ?
C10 C14 O16 C17 170.49(18) . . . . ?
C14 O16 C17 C18 144.5(2) . . . . ?
N2 C7 N19 N20 4.9(2) . . . . ?
C6 C7 N19 N20 -175.49(18) . . . . ?
N2 C7 N19 C23 -166.17(18) . . . . ?
C6 C7 N19 C23 13.4(3) . . . . ?
C23 N19 N20 C21 -0.9(2) . . . . ?
C7 N19 N20 C21 -173.65(15) . . . . ?
C23 N19 N20 Ni1 173.93(12) . . . . ?
C7 N19 N20 Ni1 1.17(19) . . . . ?
N19 N20 C21 C22 0.6(2) . . . . ?
Ni1 N20 C21 C22 -171.59(16) . . . . ?
N19 N20 C21 C25 -179.57(18) . . . . ?
Ni1 N20 C21 C25 8.3(3) . . . . ?
N20 C21 C22 C23 -0.1(2) . . . . ?
C25 C21 C22 C23 -179.93(19) . . . . ?
C21 C22 C23 N19 -0.5(2) . . . . ?
C21 C22 C23 C24 178.1(2) . . . . ?
N20 N19 C23 C22 0.9(2) . . . . ?
C7 N19 C23 C22 172.29(18) . . . . ?
N20 N19 C23 C24 -177.8(2) . . . . ?
C7 N19 C23 C24 -6.4(3) . . . . ?
N20 C21 C25 O26 -176.1(2) . . . . ?
C22 C21 C25 O26 3.7(4) . . . . ?
N20 C21 C25 O27 3.6(3) . . . . ?
C22 C21 C25 O27 -176.6(2) . . . . ?
O26 C25 O27 C28 -0.4(4) . . . . ?
C21 C25 O27 C28 179.9(2) . . . . ?
C25 O27 C28 C29 -82.2(3) . . . . ?
C37 N32 C33 C34 2.6(3) . . . . ?
Ni1 N32 C33 C34 173.69(16) . . . . ?
C37 N32 C33 N38 -177.41(16) . . . . ?
Ni1 N32 C33 N38 -6.3(2) . . . . ?
N32 C33 C34 C35 -3.1(3) . . . . ?
N38 C33 C34 C35 176.86(19) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C37 1.5(3) . . . . ?
C33 N32 C37 C36 0.2(3) . . . . ?
Ni1 N32 C37 C36 -170.79(15) . . . . ?
C33 N32 C37 N49 179.05(16) . . . . ?
Ni1 N32 C37 N49 8.0(2) . . . . ?
C35 C36 C37 N32 -2.2(3) . . . . ?
C35 C36 C37 N49 179.11(19) . . . . ?
N32 C33 N38 N39 -5.9(2) . . . . ?
C34 C33 N38 N39 174.13(19) . . . . ?
N32 C33 N38 C42 172.82(19) . . . . ?
C34 C33 N38 C42 -7.2(3) . . . . ?
C42 N38 N39 C40 0.8(2) . . . . ?
C33 N38 N39 C40 179.72(16) . . . . ?
C42 N38 N39 Ni1 -164.72(13) . . . . ?
C33 N38 N39 Ni1 14.24(19) . . . . ?
N38 N39 C40 C41 -0.9(2) . . . . ?
Ni1 N39 C40 C41 157.70(16) . . . . ?
N38 N39 C40 C44 173.80(17) . . . . ?
Ni1 N39 C40 C44 -27.6(3) . . . . ?
N39 C40 C41 C42 0.7(2) . . . . ?
C44 C40 C41 C42 -173.5(2) . . . . ?
C40 C41 C42 N38 -0.2(2) . . . . ?
C40 C41 C42 C43 -179.9(2) . . . . ?
N39 N38 C42 C41 -0.3(2) . . . . ?
C33 N38 C42 C41 -179.09(19) . . . . ?
N39 N38 C42 C43 179.3(2) . . . . ?
C33 N38 C42 C43 0.6(3) . . . . ?
N39 C40 C44 O45 -22.1(3) . . . . ?
C41 C40 C44 O45 151.6(2) . . . . ?
N39 C40 C44 O46 160.30(18) . . . . ?
C41 C40 C44 O46 -26.0(3) . . . . ?
O45 C44 O46 C47 0.9(3) . . . . ?
C40 C44 O46 C47 178.49(19) . . . . ?
C44 O46 C47 C48 86.5(3) . . . . ?
N32 C37 N49 N50 -9.8(2) . . . . ?
C36 C37 N49 N50 168.98(19) . . . . ?
N32 C37 N49 C53 160.83(19) . . . . ?
C36 C37 N49 C53 -20.4(3) . . . . ?
C53 N49 N50 C51 -0.3(2) . . . . ?
C37 N49 N50 C51 172.17(16) . . . . ?
C53 N49 N50 Ni1 -165.25(13) . . . . ?
C37 N49 N50 Ni1 7.2(2) . . . . ?
N49 N50 C51 C52 -0.1(2) . . . . ?
Ni1 N50 C51 C52 158.09(16) . . . . ?
N49 N50 C51 C55 179.36(17) . . . . ?
Ni1 N50 C51 C55 -22.5(3) . . . . ?
N50 C51 C52 C53 0.4(2) . . . . ?
C55 C51 C52 C53 -179.0(2) . . . . ?
C51 C52 C53 N49 -0.5(2) . . . . ?
C51 C52 C53 C54 178.8(2) . . . . ?
N50 N49 C53 C52 0.5(2) . . . . ?
C37 N49 C53 C52 -170.59(19) . . . . ?
N50 N49 C53 C54 -178.8(2) . . . . ?
C37 N49 C53 C54 10.1(3) . . . . ?
N50 C51 C55 O56 -24.8(3) . . . . ?
C52 C51 C55 O56 154.5(2) . . . . ?
N50 C51 C55 O57 157.85(18) . . . . ?
C52 C51 C55 O57 -22.8(3) . . . . ?
O56 C55 O57 C58 5.4(4) . . . . ?
C51 C55 O57 C58 -177.3(2) . . . . ?
C55 O57 C58 C59 103.1(3) . . . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.052



_exptl_crystal_recrystallization_method 
'diffusion of ether in nitromethane solution'
