# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Mn_grid
_database_code_depnum_ccdc_archive 'CCDC 1816084'
loop_
_audit_author_name
_audit_author_address
'Akhilesh Kumar Singh' 'School of Basic Sciences, IIT Bhubaneswar, 752050.'
_audit_update_record             
;
2018-01-10 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H52 Mn4 N13 O16'
_chemical_formula_weight         1502.96

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'
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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.9896(14)
_cell_length_b                   12.6767(9)
_cell_length_c                   23.7412(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6317.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    15875
_cell_measurement_theta_min      2.064
_cell_measurement_theta_max      28.586

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             3068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_process_details   empirical
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            183518
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_av_R_equivalents  0.2041
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         28.586
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15875
_reflns_number_gt                8861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+3.1194P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15875
_refine_ls_number_parameters     904
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Mn1 Mn 0.69403(5) 0.12012(10) 0.72332(5) 0.0245(3) Uani 1 1 d . . . A 4
Mn4 Mn 0.82785(5) 0.02781(7) 0.82706(5) 0.0244(3) Uani 1 1 d . . . A 4
Mn2 Mn 0.57367(5) 0.03494(7) 0.83780(5) 0.0250(3) Uani 1 1 d . . . A 4
Mn3 Mn 0.70889(5) 0.12015(10) 0.94222(5) 0.0261(3) Uani 1 1 d . . . A 4
O14 O 0.4835(2) 0.0287(4) 0.7702(2) 0.0362(14) Uani 1 1 d . . . A 4
O15 O 0.6381(2) 0.1495(3) 0.8801(2) 0.0263(12) Uani 1 1 d . . . A 4
O13 O 0.4232(2) 0.1326(4) 0.7148(2) 0.0347(13) Uani 1 1 d . . . A 4
C5 C 0.6249(4) -0.2355(6) 0.9912(3) 0.0312(19) Uani 1 1 d . . . A 4
H5 H 0.610141 -0.304505 0.999792 0.037 Uiso 1 1 calc R U . A 4
N12 N 0.7023(3) 0.2941(5) 0.9352(3) 0.0225(16) Uani 1 1 d . . . A 4
N10 N 0.5441(3) 0.1965(4) 0.8108(2) 0.0238(15) Uani 1 1 d . . . A 4
N11 N 0.6545(3) 0.3286(4) 0.8981(2) 0.0246(14) Uani 1 1 d . . . A 4
C54 C 0.5570(3) 0.3814(5) 0.8218(3) 0.0226(17) Uani 1 1 d . . . A 4
H54 H 0.578644 0.438735 0.838989 0.027 Uiso 1 1 calc R U . A 4
C56 C 0.6256(3) 0.2500(5) 0.8735(3) 0.0220(17) Uani 1 1 d . . . A 4
C55 C 0.5743(3) 0.2781(5) 0.8344(4) 0.0215(16) Uani 1 1 d . . . A 4
C57 C 0.7219(4) 0.4816(5) 0.9455(4) 0.038(2) Uani 1 1 d . . . A 4
H57A H 0.698621 0.484938 0.909792 0.057 Uiso 1 1 calc R U . A 4
H57B H 0.762147 0.520150 0.941978 0.057 Uiso 1 1 calc R U . A 4
H57C H 0.696044 0.513676 0.975390 0.057 Uiso 1 1 calc R U . A 4
C59 C 0.7844(3) 0.3429(5) 1.0009(3) 0.0244(17) Uani 1 1 d . . . A 4
C51 C 0.4972(3) 0.2145(5) 0.7740(3) 0.0234(18) Uani 1 1 d . . . A 4
C53 C 0.5085(4) 0.4000(5) 0.7844(3) 0.0292(18) Uani 1 1 d . . . A 4
H53 H 0.496107 0.470163 0.775578 0.035 Uiso 1 1 calc R U . A 4
C52 C 0.4778(3) 0.3145(5) 0.7597(3) 0.0272(18) Uani 1 1 d . . . A 4
H52 H 0.444120 0.324969 0.733491 0.033 Uiso 1 1 calc R U . A 4
C58 C 0.7353(4) 0.3688(5) 0.9601(3) 0.0298(19) Uani 1 1 d . . . A 4
C64 C 0.8070(4) 0.2396(7) 1.0132(4) 0.036(2) Uani 1 1 d . . . A 4
C49 C 0.3907(4) 0.0401(6) 0.6926(4) 0.046(2) Uani 1 1 d . . . A 4
H49A H 0.421548 -0.017085 0.687293 0.070 Uiso 1 1 calc R U . A 4
H49B H 0.371059 0.057672 0.656343 0.070 Uiso 1 1 calc R U . A 4
H49C H 0.357705 0.017573 0.719160 0.070 Uiso 1 1 calc R U . A 4
C63 C 0.8557(5) 0.2289(6) 1.0524(4) 0.048(3) Uani 1 1 d . . . A 4
H63 H 0.871813 0.160152 1.059624 0.058 Uiso 1 1 calc R U . A 4
C61 C 0.8594(4) 0.4133(6) 1.0700(4) 0.044(2) Uani 1 1 d . . . A 4
H61 H 0.876228 0.472236 1.089737 0.053 Uiso 1 1 calc R U . A 4
C62 C 0.8818(4) 0.3121(7) 1.0811(4) 0.055(3) Uani 1 1 d . . . A 4
H62 H 0.914485 0.300842 1.108068 0.066 Uiso 1 1 calc R U . A 4
C60 C 0.8130(4) 0.4267(6) 1.0302(3) 0.034(2) Uani 1 1 d . . . A 4
H60 H 0.799368 0.496466 1.021992 0.041 Uiso 1 1 calc R U . A 4
O10 O 0.9179(2) 0.0179(4) 0.8968(2) 0.0320(13) Uani 1 1 d . . . A 4
O11 O 0.7660(2) 0.1447(3) 0.7852(2) 0.0249(12) Uani 1 1 d . . . A 4
O9 O 0.9806(2) 0.1190(4) 0.9521(2) 0.0291(12) Uani 1 1 d . . . A 4
O12 O 0.6215(3) 0.1596(4) 0.6729(2) 0.0454(16) Uani 1 1 d . . . A 4
N9 N 0.7005(3) 0.2924(5) 0.7347(3) 0.0255(18) Uani 1 1 d . . . A 4
N7 N 0.8585(3) 0.1861(4) 0.8566(2) 0.0220(14) Uani 1 1 d . . . A 4
C39 C 0.8289(3) 0.2701(5) 0.8347(4) 0.0193(15) Uani 1 1 d . . . A 4
C42 C 0.6667(3) 0.3705(5) 0.7143(3) 0.0204(16) Uani 1 1 d . . . A 4
C36 C 0.9250(4) 0.3027(5) 0.9104(3) 0.0256(18) Uani 1 1 d . . . A 4
H36 H 0.958615 0.312159 0.936748 0.031 Uiso 1 1 calc R U . A 4
C41 C 0.6788(4) 0.4834(6) 0.7328(4) 0.041(2) Uani 1 1 d . . . A 4
H41A H 0.701945 0.483250 0.768681 0.061 Uiso 1 1 calc R U . A 4
H41B H 0.638038 0.519997 0.737592 0.061 Uiso 1 1 calc R U . A 4
H41C H 0.704255 0.519703 0.704177 0.061 Uiso 1 1 calc R U . A 4
C38 C 0.8451(3) 0.3715(5) 0.8494(3) 0.030(2) Uani 1 1 d . . . A 4
H38 H 0.822838 0.429499 0.833429 0.036 Uiso 1 1 calc R U . A 4
C45 C 0.5352(4) 0.4289(7) 0.6118(4) 0.039(2) Uani 1 1 d . . . A 4
H45 H 0.514762 0.489878 0.597183 0.047 Uiso 1 1 calc R U . A 4
C37 C 0.8936(4) 0.3890(6) 0.8873(3) 0.0302(18) Uani 1 1 d . . . A 4
H37 H 0.905458 0.458744 0.897439 0.036 Uiso 1 1 calc R U . A 4
C43 C 0.6161(3) 0.3505(5) 0.6732(3) 0.0257(17) Uani 1 1 d . . . A 4
C34 C 0.9344(4) 0.1029(6) 0.9148(3) 0.0282(18) Uani 1 1 d . . . A 4
C35 C 0.9062(3) 0.2035(5) 0.8943(3) 0.0229(17) Uani 1 1 d . . . A 4
C48 C 0.5962(4) 0.2475(6) 0.6557(3) 0.029(2) Uani 1 1 d . . . A 4
C44 C 0.5838(4) 0.4375(6) 0.6495(3) 0.031(2) Uani 1 1 d . . . A 4
H44 H 0.596684 0.506305 0.660504 0.037 Uiso 1 1 calc R U . A 4
C47 C 0.5458(4) 0.2414(7) 0.6169(3) 0.038(2) Uani 1 1 d . . . A 4
H47 H 0.531698 0.173600 0.605276 0.046 Uiso 1 1 calc R U . A 4
C33 C 1.0147(4) 0.0255(6) 0.9707(3) 0.043(2) Uani 1 1 d . . . A 4
H33A H 0.984211 -0.026200 0.985421 0.065 Uiso 1 1 calc R U . A 4
H33B H 1.044864 0.044901 1.000489 0.065 Uiso 1 1 calc R U . A 4
H33C H 1.037907 -0.005128 0.938907 0.065 Uiso 1 1 calc R U . A 4
C46 C 0.5163(4) 0.3279(7) 0.5951(4) 0.042(2) Uani 1 1 d . . . A 4
H46 H 0.482864 0.319548 0.568466 0.050 Uiso 1 1 calc R U . A 4
C50 C 0.4679(4) 0.1151(6) 0.7528(3) 0.0278(18) Uani 1 1 d . . . A 4
C40 C 0.7778(3) 0.2434(6) 0.7943(3) 0.0225(17) Uani 1 1 d . . . A 4
C7 C 0.6929(3) -0.1201(6) 0.9405(4) 0.0234(19) Uani 1 1 d . . . A 4
C8 C 0.7433(3) -0.0955(5) 0.8988(3) 0.0242(18) Uani 1 1 d . . . A 4
C10 C 0.8457(4) -0.2202(6) 0.8096(3) 0.030(2) Uani 1 1 d . . . A 4
C3 C 0.6219(4) -0.0515(5) 1.0044(3) 0.0267(18) Uani 1 1 d . . . A 4
C4 C 0.5989(4) -0.1495(6) 1.0183(3) 0.0311(19) Uani 1 1 d . . . A 4
H4 H 0.566275 -0.157782 1.045704 0.037 Uiso 1 1 calc R U . A 4
C16 C 0.9019(4) -0.0983(5) 0.7410(3) 0.0248(19) Uani 1 1 d . . . A 4
C11 C 0.8937(3) -0.1986(5) 0.7679(3) 0.0292(19) Uani 1 1 d . . . A 4
C14 C 0.9844(4) -0.1735(6) 0.6811(4) 0.043(2) Uani 1 1 d . . . A 4
H14 H 1.014135 -0.165252 0.651257 0.051 Uiso 1 1 calc R U . A 4
C12 C 0.9354(4) -0.2813(6) 0.7514(4) 0.039(2) Uani 1 1 d . . . A 4
H12 H 0.932097 -0.347464 0.769917 0.047 Uiso 1 1 calc R U . A 4
C6 C 0.6716(4) -0.2217(6) 0.9520(3) 0.0292(19) Uani 1 1 d . . . A 4
H6 H 0.689423 -0.280539 0.932844 0.035 Uiso 1 1 calc R U . A 4
C13 C 0.9798(4) -0.2696(6) 0.7100(4) 0.049(3) Uani 1 1 d . . . A 4
H13 H 1.007518 -0.326264 0.700733 0.059 Uiso 1 1 calc R U . A 4
C15 C 0.9459(4) -0.0920(6) 0.6964(3) 0.033(2) Uani 1 1 d . . . A 4
H15 H 0.948883 -0.027701 0.675974 0.039 Uiso 1 1 calc R U . A 4
C2 C 0.5950(5) 0.0464(7) 1.0297(4) 0.048(3) Uani 1 1 d . . . A 4
O3 O 0.7578(2) 0.0038(3) 0.8913(2) 0.0277(12) Uani 1 1 d . . . A 4
O1 O 0.6210(3) 0.1352(4) 1.0134(2) 0.0430(15) Uani 1 1 d . . . A 4
O2 O 0.5507(3) 0.0411(4) 1.0648(3) 0.0471(17) Uani 1 1 d . . . A 4
O4 O 0.8696(2) -0.0129(3) 0.7539(2) 0.0300(13) Uani 1 1 d . . . A 4
N2 N 0.7695(3) -0.1768(4) 0.8736(3) 0.0274(16) Uani 1 1 d . . . A 4
N3 N 0.8153(2) -0.1441(4) 0.8349(3) 0.0258(14) Uani 1 1 d . . . A 4
N1 N 0.6688(3) -0.0364(4) 0.9666(2) 0.0263(15) Uani 1 1 d . . . A 4
N6 N 0.5812(3) -0.1366(4) 0.8272(3) 0.0261(15) Uani 1 1 d . . . A 4
N5 N 0.6259(3) -0.1716(4) 0.7869(3) 0.0305(16) Uani 1 1 d . . . A 4
N4 N 0.7297(3) -0.0353(4) 0.6947(2) 0.0261(14) Uani 1 1 d . . . A 4
O7 O 0.6446(2) 0.0075(3) 0.7737(2) 0.0260(12) Uani 1 1 d . . . A 4
O5 O 0.7810(3) 0.1296(4) 0.6520(2) 0.0398(15) Uani 1 1 d . . . A 4
O8 O 0.5299(2) -0.0060(3) 0.9108(2) 0.0275(12) Uani 1 1 d . . . A 4
O6 O 0.8437(3) 0.0392(5) 0.5931(3) 0.0495(16) Uani 1 1 d . . . A 4
C32 C 0.4959(3) -0.0901(5) 0.9230(3) 0.0269(18) Uani 1 1 d . . . A 4
C23 C 0.7019(3) -0.1189(7) 0.7195(4) 0.030(2) Uani 1 1 d . . . A 4
C26 C 0.5497(4) -0.2132(5) 0.8511(3) 0.029(2) Uani 1 1 d . . . A 4
C24 C 0.6543(3) -0.0920(5) 0.7632(3) 0.0253(18) Uani 1 1 d . . . A 4
C18 C 0.8047(4) 0.0411(6) 0.6287(3) 0.0331(19) Uani 1 1 d . . . A 4
C19 C 0.7740(4) -0.0530(6) 0.6555(3) 0.033(2) Uani 1 1 d . . . A 4
C20 C 0.7917(4) -0.1535(6) 0.6387(4) 0.036(2) Uani 1 1 d . . . A 4
H20 H 0.823140 -0.163104 0.610324 0.044 Uiso 1 1 calc R U . A 4
C27 C 0.5014(3) -0.1890(5) 0.8941(3) 0.0267(18) Uani 1 1 d . . . A 4
C21 C 0.7632(4) -0.2386(6) 0.6634(4) 0.047(2) Uani 1 1 d . . . A 4
H21 H 0.774192 -0.308188 0.652169 0.056 Uiso 1 1 calc R U . A 4
C22 C 0.7179(4) -0.2222(6) 0.7055(4) 0.039(2) Uani 1 1 d . . . A 4
H22 H 0.698414 -0.280100 0.724104 0.047 Uiso 1 1 calc R U . A 4
C25 C 0.5638(4) -0.3263(5) 0.8362(4) 0.042(2) Uani 1 1 d . . . A 4
H25A H 0.548669 -0.340828 0.797898 0.063 Uiso 1 1 calc R U . A 4
H25B H 0.542092 -0.373204 0.862791 0.063 Uiso 1 1 calc R U . A 4
H25C H 0.609869 -0.338543 0.838081 0.063 Uiso 1 1 calc R U . A 4
C17 C 0.8095(5) 0.2264(7) 0.6303(4) 0.057(3) Uani 1 1 d . . . A 4
H17A H 0.855745 0.224283 0.636110 0.085 Uiso 1 1 calc R U . A 4
H17B H 0.791626 0.287295 0.650193 0.085 Uiso 1 1 calc R U . A 4
H17C H 0.800445 0.232682 0.589921 0.085 Uiso 1 1 calc R U . A 4
C28 C 0.4591(4) -0.2690(6) 0.9099(4) 0.034(2) Uani 1 1 d . . . A 4
H28 H 0.461700 -0.334301 0.890326 0.041 Uiso 1 1 calc R U . A 4
C31 C 0.4525(3) -0.0836(6) 0.9673(3) 0.0290(19) Uani 1 1 d . . . A 4
H31 H 0.450574 -0.020657 0.988962 0.035 Uiso 1 1 calc R U . A 4
C29 C 0.4142(4) -0.2600(6) 0.9512(4) 0.039(2) Uani 1 1 d . . . A 4
H29 H 0.385692 -0.316133 0.959401 0.046 Uiso 1 1 calc R U . A 4
C30 C 0.4120(4) -0.1661(6) 0.9808(3) 0.036(2) Uani 1 1 d . . . A 4
H30 H 0.382265 -0.158094 1.010683 0.043 Uiso 1 1 calc R U . A 4
O16 O 0.7863(3) 0.1548(4) 0.9881(3) 0.060(2) Uani 1 1 d . . . A 4
N13 N 0.7333(4) 1.0034(6) 0.1050(4) 0.067(2) Uani 1 1 d . . . B 4
C66 C 0.7676(4) 0.9665(7) 0.0761(4) 0.040(2) Uani 1 1 d . . . B 4
C65 C 0.8111(4) 0.9193(7) 0.0372(4) 0.059(3) Uani 1 1 d . . . B 4
H65A H 0.792479 0.854294 0.022108 0.089 Uiso 1 1 calc R U . B 4
H65B H 0.851068 0.902620 0.056674 0.089 Uiso 1 1 calc R U . B 4
H65C H 0.819651 0.968480 0.006319 0.089 Uiso 1 1 calc R U . B 4
N8 N 0.7486(3) 0.3248(4) 0.7717(3) 0.0248(15) Uani 1 1 d . . . A 4
C9 C 0.8291(4) -0.3347(5) 0.8230(4) 0.045(2) Uani 1 1 d . . . A 4
H9A H 0.787946 -0.337514 0.842343 0.068 Uiso 1 1 calc R U . A 4
H9B H 0.862168 -0.364889 0.847265 0.068 Uiso 1 1 calc R U . A 4
H9C H 0.826661 -0.375186 0.787867 0.068 Uiso 1 1 calc R U . A 4
C1A C 0.5408(13) 0.1517(19) 1.0842(12) 0.047(3) Uani 0.3 1 d . . P C 1
C1B C 0.5849(7) 0.2302(9) 1.0352(6) 0.047(3) Uani 0.7 1 d . . P D 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 O12 2.000(6) . ?
Mn1 O11 2.131(5) . ?
Mn1 O7 2.133(5) . ?
Mn1 N9 2.204(7) . ?
Mn1 N4 2.214(6) . ?
Mn1 O5 2.492(5) . ?
Mn4 O4 2.012(5) . ?
Mn4 O3 2.140(5) . ?
Mn4 N3 2.203(5) . ?
Mn4 O11 2.206(5) . ?
Mn4 N7 2.221(5) . ?
Mn4 O10 2.517(5) . ?
Mn2 O8 2.028(5) . ?
Mn2 O7 2.156(5) . ?
Mn2 N6 2.195(5) . ?
Mn2 O15 2.225(5) . ?
Mn2 N10 2.234(5) . ?
Mn2 O14 2.484(5) . ?
Mn3 O16 2.006(6) . ?
Mn3 O15 2.126(5) . ?
Mn3 O3 2.166(5) . ?
Mn3 N12 2.215(6) . ?
Mn3 N1 2.231(6) . ?
Mn3 O1 2.509(6) . ?
O14 C50 1.214(8) . ?
O15 C56 1.310(8) . ?
O13 C50 1.321(9) . ?
O13 C49 1.455(8) . ?
C5 C6 1.364(10) . ?
C5 C4 1.378(10) . ?
N12 C58 1.313(9) . ?
N12 N11 1.404(8) . ?
N10 C51 1.336(9) . ?
N10 C55 1.336(8) . ?
N11 C56 1.305(8) . ?
C54 C53 1.369(10) . ?
C54 C55 1.391(8) . ?
C56 C55 1.467(11) . ?
C57 C58 1.499(9) . ?
C59 C60 1.405(10) . ?
C59 C64 1.422(11) . ?
C59 C58 1.453(10) . ?
C51 C52 1.374(9) . ?
C51 C50 1.490(10) . ?
C53 C52 1.392(10) . ?
C64 O16 1.303(9) . ?
C64 C63 1.390(11) . ?
C63 C62 1.370(11) . ?
C61 C60 1.367(11) . ?
C61 C62 1.391(11) . ?
O10 C34 1.209(8) . ?
O11 C40 1.293(8) . ?
O9 C34 1.330(8) . ?
O9 C33 1.453(8) . ?
O12 C48 1.301(9) . ?
N9 C42 1.311(9) . ?
N9 N8 1.401(8) . ?
N7 C39 1.337(8) . ?
N7 C35 1.361(8) . ?
C39 C38 1.375(9) . ?
C39 C40 1.478(10) . ?
C42 C43 1.463(10) . ?
C42 C41 1.518(9) . ?
C36 C35 1.373(9) . ?
C36 C37 1.390(10) . ?
C38 C37 1.377(10) . ?
C45 C44 1.360(10) . ?
C45 C46 1.399(11) . ?
C43 C44 1.413(9) . ?
C43 C48 1.432(10) . ?
C34 C35 1.487(10) . ?
C48 C47 1.405(11) . ?
C47 C46 1.362(11) . ?
C40 N8 1.315(8) . ?
C7 N1 1.329(10) . ?
C7 C6 1.389(10) . ?
C7 C8 1.482(11) . ?
C8 O3 1.308(8) . ?
C8 N2 1.313(9) . ?
C10 N3 1.303(9) . ?
C10 C11 1.440(10) . ?
C10 C9 1.526(9) . ?
C3 N1 1.346(9) . ?
C3 C4 1.373(10) . ?
C3 C2 1.490(10) . ?
C16 O4 1.313(8) . ?
C16 C15 1.408(10) . ?
C16 C11 1.433(10) . ?
C11 C12 1.420(10) . ?
C14 C15 1.361(10) . ?
C14 C13 1.401(11) . ?
C12 C13 1.363(11) . ?
C2 O2 1.250(11) . ?
C2 O1 1.310(10) . ?
N2 N3 1.393(9) . ?
N6 C26 1.304(9) . ?
N6 N5 1.411(8) . ?
N5 C24 1.301(9) . ?
N4 C19 1.335(10) . ?
N4 C23 1.346(10) . ?
O7 C24 1.302(7) . ?
O5 C18 1.347(9) . ?
O5 C17 1.460(10) . ?
O8 C32 1.315(8) . ?
O6 C18 1.177(9) . ?
C32 C31 1.396(10) . ?
C32 C27 1.434(10) . ?
C23 C22 1.392(10) . ?
C23 C24 1.479(11) . ?
C26 C27 1.470(10) . ?
C26 C25 1.507(9) . ?
C18 C19 1.498(11) . ?
C19 C20 1.386(10) . ?
C20 C21 1.366(11) . ?
C27 C28 1.400(9) . ?
C21 C22 1.394(11) . ?
C28 C29 1.365(11) . ?
C31 C30 1.385(10) . ?
C29 C30 1.383(10) . ?
N13 C66 1.099(10) . ?
C66 C65 1.430(12) . ?

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
O12 Mn1 O11 156.3(2) . . ?
O12 Mn1 O7 97.6(2) . . ?
O11 Mn1 O7 93.21(18) . . ?
O12 Mn1 N9 82.7(2) . . ?
O11 Mn1 N9 74.2(2) . . ?
O7 Mn1 N9 128.6(2) . . ?
O12 Mn1 N4 107.3(2) . . ?
O11 Mn1 N4 95.8(2) . . ?
O7 Mn1 N4 75.0(2) . . ?
N9 Mn1 N4 153.9(2) . . ?
O12 Mn1 O5 98.0(2) . . ?
O11 Mn1 O5 86.69(19) . . ?
O7 Mn1 O5 140.36(18) . . ?
N9 Mn1 O5 89.4(2) . . ?
N4 Mn1 O5 65.6(2) . . ?
O4 Mn4 O3 151.36(19) . . ?
O4 Mn4 N3 82.6(2) . . ?
O3 Mn4 N3 73.6(2) . . ?
O4 Mn4 O11 92.30(19) . . ?
O3 Mn4 O11 90.70(17) . . ?
N3 Mn4 O11 129.2(2) . . ?
O4 Mn4 N7 112.2(2) . . ?
O3 Mn4 N7 95.9(2) . . ?
N3 Mn4 N7 154.4(3) . . ?
O11 Mn4 N7 72.87(19) . . ?
O4 Mn4 O10 103.2(2) . . ?
O3 Mn4 O10 92.29(19) . . ?
N3 Mn4 O10 89.2(2) . . ?
O11 Mn4 O10 140.51(17) . . ?
N7 Mn4 O10 67.65(18) . . ?
O8 Mn2 O7 150.90(18) . . ?
O8 Mn2 N6 82.9(2) . . ?
O7 Mn2 N6 73.1(2) . . ?
O8 Mn2 O15 93.24(18) . . ?
O7 Mn2 O15 90.28(18) . . ?
N6 Mn2 O15 130.9(2) . . ?
O8 Mn2 N10 110.7(2) . . ?
O7 Mn2 N10 97.9(2) . . ?
N6 Mn2 N10 153.6(2) . . ?
O15 Mn2 N10 72.5(2) . . ?
O8 Mn2 O14 101.47(19) . . ?
O7 Mn2 O14 93.72(19) . . ?
N6 Mn2 O14 87.1(2) . . ?
O15 Mn2 O14 140.89(17) . . ?
N10 Mn2 O14 68.39(19) . . ?
O16 Mn3 O15 154.8(2) . . ?
O16 Mn3 O3 93.9(2) . . ?
O15 Mn3 O3 93.66(18) . . ?
O16 Mn3 N12 82.7(2) . . ?
O15 Mn3 N12 74.3(2) . . ?
O3 Mn3 N12 131.7(2) . . ?
O16 Mn3 N1 111.1(2) . . ?
O15 Mn3 N1 94.1(2) . . ?
O3 Mn3 N1 73.6(2) . . ?
N12 Mn3 N1 151.7(2) . . ?
O16 Mn3 O1 102.3(3) . . ?
O15 Mn3 O1 86.53(18) . . ?
O3 Mn3 O1 140.92(18) . . ?
N12 Mn3 O1 85.9(2) . . ?
N1 Mn3 O1 67.4(2) . . ?
C50 O14 Mn2 113.3(5) . . ?
C56 O15 Mn3 113.2(4) . . ?
C56 O15 Mn2 117.3(5) . . ?
Mn3 O15 Mn2 128.6(2) . . ?
C50 O13 C49 116.5(6) . . ?
C6 C5 C4 120.1(7) . . ?
C58 N12 N11 115.7(6) . . ?
C58 N12 Mn3 130.6(5) . . ?
N11 N12 Mn3 113.7(4) . . ?
C51 N10 C55 119.3(6) . . ?
C51 N10 Mn2 123.3(5) . . ?
C55 N10 Mn2 117.3(5) . . ?
C56 N11 N12 112.1(6) . . ?
C53 C54 C55 119.7(7) . . ?
N11 C56 O15 126.5(7) . . ?
N11 C56 C55 116.1(6) . . ?
O15 C56 C55 117.4(6) . . ?
N10 C55 C54 121.0(7) . . ?
N10 C55 C56 115.1(5) . . ?
C54 C55 C56 123.8(6) . . ?
C60 C59 C64 116.9(7) . . ?
C60 C59 C58 117.6(7) . . ?
C64 C59 C58 125.5(7) . . ?
N10 C51 C52 122.6(7) . . ?
N10 C51 C50 112.3(6) . . ?
C52 C51 C50 125.1(7) . . ?
C54 C53 C52 118.9(6) . . ?
C51 C52 C53 118.4(7) . . ?
N12 C58 C59 120.7(7) . . ?
N12 C58 C57 119.1(7) . . ?
C59 C58 C57 120.2(7) . . ?
O16 C64 C63 118.0(8) . . ?
O16 C64 C59 123.7(7) . . ?
C63 C64 C59 118.2(8) . . ?
C62 C63 C64 123.5(8) . . ?
C60 C61 C62 119.0(8) . . ?
C63 C62 C61 118.8(8) . . ?
C61 C60 C59 123.5(8) . . ?
C34 O10 Mn4 113.7(5) . . ?
C40 O11 Mn1 113.1(4) . . ?
C40 O11 Mn4 117.5(4) . . ?
Mn1 O11 Mn4 129.0(2) . . ?
C34 O9 C33 115.9(6) . . ?
C48 O12 Mn1 135.5(5) . . ?
C42 N9 N8 113.6(6) . . ?
C42 N9 Mn1 132.1(5) . . ?
N8 N9 Mn1 114.3(4) . . ?
C39 N7 C35 117.9(6) . . ?
C39 N7 Mn4 117.5(5) . . ?
C35 N7 Mn4 124.5(4) . . ?
N7 C39 C38 122.1(7) . . ?
N7 C39 C40 114.0(6) . . ?
C38 C39 C40 123.9(6) . . ?
N9 C42 C43 120.5(6) . . ?
N9 C42 C41 121.0(7) . . ?
C43 C42 C41 118.6(6) . . ?
C35 C36 C37 118.3(7) . . ?
C39 C38 C37 119.9(7) . . ?
C44 C45 C46 118.2(8) . . ?
C38 C37 C36 118.9(7) . . ?
C44 C43 C48 117.1(7) . . ?
C44 C43 C42 118.6(6) . . ?
C48 C43 C42 124.3(6) . . ?
O10 C34 O9 125.5(7) . . ?
O10 C34 C35 122.3(7) . . ?
O9 C34 C35 112.1(6) . . ?
N7 C35 C36 122.9(6) . . ?
N7 C35 C34 111.7(6) . . ?
C36 C35 C34 125.4(7) . . ?
O12 C48 C47 117.7(7) . . ?
O12 C48 C43 124.8(7) . . ?
C47 C48 C43 117.4(7) . . ?
C45 C44 C43 124.0(7) . . ?
C46 C47 C48 123.2(8) . . ?
C47 C46 C45 120.0(8) . . ?
O14 C50 O13 125.0(7) . . ?
O14 C50 C51 122.5(7) . . ?
O13 C50 C51 112.4(6) . . ?
O11 C40 N8 127.1(7) . . ?
O11 C40 C39 117.9(6) . . ?
N8 C40 C39 115.0(6) . . ?
N1 C7 C6 121.8(7) . . ?
N1 C7 C8 114.5(7) . . ?
C6 C7 C8 123.7(7) . . ?
O3 C8 N2 126.6(7) . . ?
O3 C8 C7 117.4(6) . . ?
N2 C8 C7 116.0(6) . . ?
N3 C10 C11 121.3(6) . . ?
N3 C10 C9 119.8(7) . . ?
C11 C10 C9 118.9(7) . . ?
N1 C3 C4 123.2(7) . . ?
N1 C3 C2 115.3(7) . . ?
C4 C3 C2 121.5(8) . . ?
C3 C4 C5 117.6(7) . . ?
O4 C16 C15 117.9(7) . . ?
O4 C16 C11 124.5(7) . . ?
C15 C16 C11 117.6(7) . . ?
C12 C11 C16 117.3(7) . . ?
C12 C11 C10 118.7(7) . . ?
C16 C11 C10 123.9(7) . . ?
C15 C14 C13 119.3(8) . . ?
C13 C12 C11 122.7(8) . . ?
C5 C6 C7 118.9(7) . . ?
C12 C13 C14 119.6(8) . . ?
C14 C15 C16 123.2(8) . . ?
O2 C2 O1 123.5(8) . . ?
O2 C2 C3 120.4(9) . . ?
O1 C2 C3 116.0(9) . . ?
C8 O3 Mn4 113.2(4) . . ?
C8 O3 Mn3 117.9(5) . . ?
Mn4 O3 Mn3 128.8(2) . . ?
C2 O1 Mn3 116.1(5) . . ?
C16 O4 Mn4 129.6(5) . . ?
C8 N2 N3 110.9(6) . . ?
C10 N3 N2 114.9(5) . . ?
C10 N3 Mn4 129.4(5) . . ?
N2 N3 Mn4 115.6(4) . . ?
C7 N1 C3 118.3(6) . . ?
C7 N1 Mn3 116.5(5) . . ?
C3 N1 Mn3 125.2(5) . . ?
C26 N6 N5 113.4(5) . . ?
C26 N6 Mn2 130.6(5) . . ?
N5 N6 Mn2 115.9(4) . . ?
C24 N5 N6 110.8(5) . . ?
C19 N4 C23 118.3(6) . . ?
C19 N4 Mn1 126.8(5) . . ?
C23 N4 Mn1 114.8(5) . . ?
C24 O7 Mn1 117.6(5) . . ?
C24 O7 Mn2 113.7(5) . . ?
Mn1 O7 Mn2 128.6(2) . . ?
C18 O5 C17 113.7(6) . . ?
C18 O5 Mn1 120.7(5) . . ?
C17 O5 Mn1 125.6(5) . . ?
C32 O8 Mn2 129.9(4) . . ?
O8 C32 C31 118.3(6) . . ?
O8 C32 C27 124.1(7) . . ?
C31 C32 C27 117.6(7) . . ?
N4 C23 C22 122.1(8) . . ?
N4 C23 C24 114.7(7) . . ?
C22 C23 C24 123.2(8) . . ?
N6 C26 C27 119.7(6) . . ?
N6 C26 C25 120.4(7) . . ?
C27 C26 C25 119.8(7) . . ?
N5 C24 O7 126.5(7) . . ?
N5 C24 C23 115.8(6) . . ?
O7 C24 C23 117.7(7) . . ?
O6 C18 O5 124.8(8) . . ?
O6 C18 C19 126.0(7) . . ?
O5 C18 C19 109.2(7) . . ?
N4 C19 C20 122.8(8) . . ?
N4 C19 C18 117.5(7) . . ?
C20 C19 C18 119.6(8) . . ?
C21 C20 C19 119.0(8) . . ?
C28 C27 C32 117.1(7) . . ?
C28 C27 C26 118.1(7) . . ?
C32 C27 C26 124.7(7) . . ?
C20 C21 C22 119.2(8) . . ?
C23 C22 C21 118.5(8) . . ?
C29 C28 C27 124.7(7) . . ?
C30 C31 C32 122.1(7) . . ?
C28 C29 C30 117.5(7) . . ?
C29 C30 C31 120.8(8) . . ?
C64 O16 Mn3 134.3(6) . . ?
N13 C66 C65 178.5(10) . . ?
C40 N8 N9 111.2(6) . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_Cu_grid
_database_code_depnum_ccdc_archive 'CCDC 1816086'
loop_
_audit_author_name
_audit_author_address
'Akhilesh Kumar Singh' 'School of Basic Sciences, IIT Bhubaneswar, 752050.'
_audit_update_record             
;
2018-01-10 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H53 Cl3 Cu4 N12 O16'
_chemical_formula_weight         1618.70

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'
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'
Cu Cu 0.3201 1.2651 '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'

_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                   17.691(3)
_cell_length_b                   25.597(4)
_cell_length_c                   14.797(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.578(5)
_cell_angle_gamma                90
_cell_volume                     6454.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    15386
_cell_measurement_theta_min      2.241
_cell_measurement_theta_max      28.362

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             3288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.505
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   empirical
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145390
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15386
_reflns_number_gt                10706
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+6.8046P] 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         15386
_refine_ls_number_parameters     909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Cu1 Cu 0.30076(2) 0.62352(2) 1.10896(2) 0.02054(9) Uani 1 1 d . . . . .
Cu2 Cu 0.09455(2) 0.62157(2) 0.91309(2) 0.02211(9) Uani 1 1 d . . . . .
Cu4 Cu 0.39816(2) 0.63624(2) 0.89714(2) 0.02146(9) Uani 1 1 d . . . . .
Cu3 Cu 0.20667(2) 0.57488(2) 0.72305(2) 0.02248(9) Uani 1 1 d . . . . .
C1 C 0.1933(2) 0.20876(16) 0.6308(3) 0.0561(10) Uani 1 1 d . . . . .
H1 H 0.1808 0.1944 0.6880 0.067 Uiso 1 1 calc R U . . .
C15 C 0.08098(16) 0.54004(11) 1.05591(19) 0.0238(6) Uani 1 1 d . . . . .
C14 C 0.08568(16) 0.49137(11) 1.0971(2) 0.0267(6) Uani 1 1 d . . . . .
H14 H 0.0648 0.4854 1.1490 0.032 Uiso 1 1 calc R U . . .
C10 C 0.17000(16) 0.52345(10) 0.86261(19) 0.0228(6) Uani 1 1 d . . . . .
C16 C 0.04211(16) 0.58483(11) 1.09146(19) 0.0252(6) Uani 1 1 d . . . . .
C13 C 0.12147(17) 0.45148(11) 1.0611(2) 0.0282(6) Uani 1 1 d . . . . .
H13 H 0.1252 0.4175 1.0878 0.034 Uiso 1 1 calc R U . . .
C12 C 0.15153(17) 0.46131(11) 0.9864(2) 0.0275(6) Uani 1 1 d . . . . .
H12 H 0.1779 0.4346 0.9622 0.033 Uiso 1 1 calc R U . . .
C11 C 0.14277(16) 0.51110(10) 0.94657(19) 0.0231(6) Uani 1 1 d . . . . .
C7 C 0.29465(19) 0.48191(12) 0.6366(2) 0.0336(7) Uani 1 1 d . . . . .
C17 C -0.0293(2) 0.60625(13) 1.2007(2) 0.0398(8) Uani 1 1 d . . . . .
H17A H 0.0079 0.6238 1.2531 0.060 Uiso 1 1 calc R U . . .
H17B H -0.0695 0.5885 1.2238 0.060 Uiso 1 1 calc R U . . .
H17C H -0.0542 0.6322 1.1534 0.060 Uiso 1 1 calc R U . . .
C2 C 0.29197(17) 0.53350(12) 0.5996(2) 0.0288(7) Uani 1 1 d . . . . .
C8 C 0.25864(17) 0.46630(11) 0.7098(2) 0.0281(6) Uani 1 1 d . . . . .
C3 C 0.3329(2) 0.54286(14) 0.5309(2) 0.0384(8) Uani 1 1 d . . . . .
H3 H 0.3302 0.5767 0.5037 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3762(3) 0.50523(17) 0.5022(3) 0.0584(11) Uani 1 1 d . . . . .
H4 H 0.4045 0.5134 0.4578 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3387(3) 0.44397(16) 0.6033(3) 0.0625(12) Uani 1 1 d . . . . .
H6 H 0.3405 0.4094 0.6270 0.075 Uiso 1 1 calc R U . . .
C9 C 0.2567(2) 0.40952(12) 0.7365(2) 0.0396(8) Uani 1 1 d . . . . .
H9A H 0.3097 0.3981 0.7701 0.059 Uiso 1 1 calc R U . . .
H9B H 0.2376 0.3884 0.6797 0.059 Uiso 1 1 calc R U . . .
H9C H 0.2215 0.4051 0.7771 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3787(3) 0.45472(18) 0.5387(3) 0.0810(17) Uani 1 1 d . . . . .
H5 H 0.4080 0.4281 0.5186 0.097 Uiso 1 1 calc R U . . .
C26 C 0.35517(15) 0.54948(10) 1.01660(18) 0.0205(6) Uani 1 1 d . . . . .
C19 C 0.19269(18) 0.63145(12) 1.3240(2) 0.0301(7) Uani 1 1 d . . . . .
H19 H 0.1896 0.6684 1.3276 0.036 Uiso 1 1 calc R U . . .
C27 C 0.39251(15) 0.52379(10) 0.94898(18) 0.0204(6) Uani 1 1 d . . . . .
C28 C 0.40786(16) 0.47037(10) 0.95019(19) 0.0243(6) Uani 1 1 d . . . . .
H28 H 0.3920 0.4481 0.9932 0.029 Uiso 1 1 calc R U . . .
C18 C 0.23124(17) 0.60919(11) 1.26120(19) 0.0245(6) Uani 1 1 d . . . . .
C24 C 0.27991(16) 0.52530(10) 1.20183(19) 0.0226(6) Uani 1 1 d . . . . .
C29 C 0.44611(17) 0.45018(11) 0.8886(2) 0.0263(6) Uani 1 1 d . . . . .
H29 H 0.4580 0.4140 0.8892 0.032 Uiso 1 1 calc R U . . .
C23 C 0.23920(16) 0.55389(11) 1.26069(19) 0.0233(6) Uani 1 1 d . . . . .
C25 C 0.29893(18) 0.46839(11) 1.2206(2) 0.0312(7) Uani 1 1 d . . . . .
H25A H 0.2504 0.4479 1.2030 0.047 Uiso 1 1 calc R U . . .
H25B H 0.3246 0.4634 1.2875 0.047 Uiso 1 1 calc R U . . .
H25C H 0.3342 0.4568 1.1835 0.047 Uiso 1 1 calc R U . . .
C30 C 0.46715(17) 0.48337(11) 0.82547(19) 0.0266(6) Uani 1 1 d . . . . .
H30 H 0.4932 0.4703 0.7817 0.032 Uiso 1 1 calc R U . . .
C31 C 0.44946(16) 0.53581(11) 0.82747(19) 0.0233(6) Uani 1 1 d . . . . .
C20 C 0.15952(18) 0.60135(13) 1.3800(2) 0.0331(7) Uani 1 1 d . . . . .
H20 H 0.1330 0.6176 1.4205 0.040 Uiso 1 1 calc R U . . .
C32 C 0.46914(17) 0.57517(11) 0.7624(2) 0.0274(6) Uani 1 1 d . . . . .
C21 C 0.16461(19) 0.54731(13) 1.3777(2) 0.0356(7) Uani 1 1 d . . . . .
H21 H 0.1405 0.5262 1.4149 0.043 Uiso 1 1 calc R U . . .
C22 C 0.20511(18) 0.52492(12) 1.3208(2) 0.0305(7) Uani 1 1 d . . . . .
H22 H 0.2105 0.4880 1.3218 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5255(3) 0.59062(16) 0.6407(3) 0.0569(11) Uani 1 1 d . . . . .
H33A H 0.4768 0.6052 0.6005 0.085 Uiso 1 1 calc R U . . .
H33B H 0.5544 0.5727 0.6018 0.085 Uiso 1 1 calc R U . . .
H33C H 0.5579 0.6189 0.6757 0.085 Uiso 1 1 calc R U . . .
C42 C 0.26883(16) 0.68193(10) 0.79120(18) 0.0199(6) Uani 1 1 d . . . . .
C43 C 0.19227(15) 0.68974(10) 0.72142(18) 0.0192(5) Uani 1 1 d . . . . .
C40 C 0.42497(16) 0.75014(11) 0.92313(18) 0.0224(6) Uani 1 1 d . . . . .
C45 C 0.09265(17) 0.74415(11) 0.6253(2) 0.0261(6) Uani 1 1 d . . . . .
H45 H 0.0718 0.7777 0.6052 0.031 Uiso 1 1 calc R U . . .
C46 C 0.05308(17) 0.69955(11) 0.5863(2) 0.0267(6) Uani 1 1 d . . . . .
H46 H 0.0042 0.7019 0.5399 0.032 Uiso 1 1 calc R U . . .
C44 C 0.16229(17) 0.73959(10) 0.69329(19) 0.0237(6) Uani 1 1 d . . . . .
H44 H 0.1899 0.7699 0.7211 0.028 Uiso 1 1 calc R U . . .
C34 C 0.53731(17) 0.68889(11) 1.00211(19) 0.0271(6) Uani 1 1 d . . . . .
C48 C 0.04725(17) 0.60107(12) 0.5765(2) 0.0272(6) Uani 1 1 d . . . . .
C41 C 0.39858(17) 0.80559(10) 0.8993(2) 0.0277(6) Uani 1 1 d . . . . .
H41A H 0.3505 0.8056 0.8475 0.042 Uiso 1 1 calc R U . . .
H41B H 0.4398 0.8249 0.8805 0.042 Uiso 1 1 calc R U . . .
H41C H 0.3883 0.8224 0.9543 0.042 Uiso 1 1 calc R U . . .
C35 C 0.61622(18) 0.68553(13) 1.0573(2) 0.0343(7) Uani 1 1 d . . . . .
H35 H 0.6406 0.6522 1.0674 0.041 Uiso 1 1 calc R U . . .
C39 C 0.50354(17) 0.73987(11) 0.98457(19) 0.0250(6) Uani 1 1 d . . . . .
C38 C 0.54941(18) 0.78264(12) 1.0277(2) 0.0333(7) Uani 1 1 d . . . . .
H38 H 0.5270 0.8166 1.0180 0.040 Uiso 1 1 calc R U . . .
C47 C 0.08589(16) 0.65146(11) 0.61592(18) 0.0225(6) Uani 1 1 d . . . . .
C36 C 0.65849(19) 0.72830(14) 1.0966(2) 0.0391(8) Uani 1 1 d . . . . .
H36 H 0.7111 0.7243 1.1335 0.047 Uiso 1 1 calc R U . . .
C37 C 0.62493(19) 0.77756(14) 1.0831(2) 0.0419(8) Uani 1 1 d . . . . .
H37 H 0.6537 0.8073 1.1116 0.050 Uiso 1 1 calc R U . . .
C62 C 0.44904(16) 0.69120(11) 1.19629(19) 0.0251(6) Uani 1 1 d . . . . .
C57 C 0.19136(15) 0.70027(10) 0.98308(18) 0.0199(6) Uani 1 1 d . . . . .
C59 C 0.26229(17) 0.78437(11) 1.04235(19) 0.0241(6) Uani 1 1 d . . . . .
H59 H 0.2197 0.8041 1.0051 0.029 Uiso 1 1 calc R U . . .
C58 C 0.26047(16) 0.72981(10) 1.03970(18) 0.0211(6) Uani 1 1 d . . . . .
C60 C 0.32644(17) 0.80922(11) 1.09954(19) 0.0257(6) Uani 1 1 d . . . . .
H60 H 0.3276 0.8462 1.1044 0.031 Uiso 1 1 calc R U . . .
C61 C 0.38911(17) 0.77977(11) 1.14980(19) 0.0251(6) Uani 1 1 d . . . . .
H61 H 0.4349 0.7961 1.1878 0.030 Uiso 1 1 calc R U . . .
C55 C 0.01660(16) 0.71665(11) 0.81998(19) 0.0247(6) Uani 1 1 d . . . . .
C53 C -0.10220(18) 0.70925(13) 0.6860(2) 0.0339(7) Uani 1 1 d . . . . .
H53 H -0.1003 0.7461 0.6800 0.041 Uiso 1 1 calc R U . . .
C54 C -0.04466(17) 0.68455(11) 0.7590(2) 0.0265(6) Uani 1 1 d . . . . .
C63 C 0.57733(18) 0.69044(14) 1.2966(2) 0.0406(8) Uani 1 1 d . . . . .
H63A H 0.5602 0.6626 1.3321 0.061 Uiso 1 1 calc R U . . .
H63B H 0.6132 0.7139 1.3402 0.061 Uiso 1 1 calc R U . . .
H63C H 0.6044 0.6751 1.2533 0.061 Uiso 1 1 calc R U . . .
C56 C 0.01028(19) 0.77492(11) 0.8157(2) 0.0344(7) Uani 1 1 d . . . . .
H56A H 0.0477 0.7901 0.8707 0.052 Uiso 1 1 calc R U . . .
H56B H -0.0431 0.7854 0.8152 0.052 Uiso 1 1 calc R U . . .
H56C H 0.0221 0.7875 0.7585 0.052 Uiso 1 1 calc R U . . .
C49 C -0.04821(17) 0.62920(11) 0.7662(2) 0.0275(6) Uani 1 1 d . . . . .
C50 C -0.1077(2) 0.60285(14) 0.6996(2) 0.0411(8) Uani 1 1 d . . . . .
H50 H -0.1099 0.5658 0.7027 0.049 Uiso 1 1 calc R U . . .
C52 C -0.1602(2) 0.68236(14) 0.6238(2) 0.0421(8) Uani 1 1 d . . . . .
H52 H -0.1983 0.7005 0.5767 0.051 Uiso 1 1 calc R U . . .
C51 C -0.1629(2) 0.62820(14) 0.6302(2) 0.0448(9) Uani 1 1 d . . . . .
H51 H -0.2025 0.6089 0.5870 0.054 Uiso 1 1 calc R U . . .
O2 O 0.19128(11) 0.65027(7) 0.99420(13) 0.0237(4) Uani 1 1 d . . . . .
O10 O 0.34805(11) 0.59951(7) 1.01144(12) 0.0221(4) Uani 1 1 d . . . . .
O14 O 0.16268(11) 0.57074(7) 0.83151(13) 0.0248(4) Uani 1 1 d . . . . .
O9 O 0.25896(12) 0.64175(7) 1.20950(14) 0.0284(5) Uani 1 1 d . . . . .
O5 O 0.50253(12) 0.64491(8) 0.97117(15) 0.0320(5) Uani 1 1 d . . . . .
O6 O 0.29434(11) 0.63452(7) 0.80703(13) 0.0227(4) Uani 1 1 d . . . . .
O15 O 0.03788(12) 0.62855(7) 1.06082(15) 0.0319(5) Uani 1 1 d . . . . .
O11 O 0.45193(13) 0.62029(8) 0.76141(15) 0.0357(5) Uani 1 1 d . . . . .
O12 O 0.50719(14) 0.55395(9) 0.70573(15) 0.0416(6) Uani 1 1 d . . . . .
O1 O -0.00118(12) 0.60044(8) 0.83054(14) 0.0311(5) Uani 1 1 d . . . . .
O7 O 0.07070(13) 0.55864(8) 0.60593(15) 0.0354(5) Uani 1 1 d . . . . .
O4 O 0.50982(12) 0.71949(8) 1.24414(15) 0.0330(5) Uani 1 1 d . . . . .
O3 O 0.44593(12) 0.64425(8) 1.19589(14) 0.0318(5) Uani 1 1 d . . . . .
O16 O 0.01206(13) 0.56845(8) 1.15943(14) 0.0325(5) Uani 1 1 d . . . . .
O8 O -0.01405(13) 0.60960(9) 0.50352(16) 0.0400(6) Uani 1 1 d . . . . .
N10 N 0.31982(13) 0.70117(8) 1.09141(15) 0.0198(5) Uani 1 1 d . . . . .
N6 N 0.29976(13) 0.54905(8) 1.13396(15) 0.0201(5) Uani 1 1 d . . . . .
N9 N 0.37877(13) 0.71150(8) 0.88826(15) 0.0207(5) Uani 1 1 d . . . . .
N12 N 0.07722(13) 0.69464(9) 0.87676(16) 0.0223(5) Uani 1 1 d . . . . .
N4 N 0.41327(13) 0.55611(8) 0.88859(15) 0.0207(5) Uani 1 1 d . . . . .
N5 N 0.33431(13) 0.51902(8) 1.07671(16) 0.0226(5) Uani 1 1 d . . . . .
N3 N 0.22823(14) 0.50152(9) 0.75337(16) 0.0246(5) Uani 1 1 d . . . . .
N11 N 0.13646(13) 0.72782(9) 0.92691(16) 0.0239(5) Uani 1 1 d . . . . .
N8 N 0.30514(13) 0.72417(8) 0.82834(15) 0.0213(5) Uani 1 1 d . . . . .
N1 N 0.10799(13) 0.55014(8) 0.98098(15) 0.0219(5) Uani 1 1 d . . . . .
N2 N 0.20061(14) 0.48436(9) 0.82772(16) 0.0261(5) Uani 1 1 d . . . . .
N7 N 0.15436(13) 0.64630(9) 0.68253(15) 0.0210(5) Uani 1 1 d . . . . .
C64 C 0.38350(16) 0.72597(10) 1.14348(18) 0.0215(6) Uani 1 1 d . . . . .
C65 C -0.0564(2) 0.56361(14) 0.4612(3) 0.0558(11) Uani 1 1 d . . . . .
H65A H -0.0206 0.5399 0.4410 0.084 Uiso 1 1 calc R U . . .
H65B H -0.0991 0.5739 0.4068 0.084 Uiso 1 1 calc R U . . .
H65C H -0.0783 0.5458 0.5071 0.084 Uiso 1 1 calc R U . . .
O17 O 0.25369(12) 0.57269(7) 0.62208(14) 0.0303(5) Uani 1 1 d . . . . .
Cl8 Cl 0.20345(7) 0.27671(4) 0.64457(8) 0.0640(3) Uani 1 1 d . . . . .
Cl7 Cl 0.11414(7) 0.19404(4) 0.53362(8) 0.0669(3) Uani 1 1 d . . . . .
Cl9 Cl 0.28002(9) 0.18030(6) 0.62285(13) 0.1036(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O9 1.8891(19) . ?
Cu1 N6 1.943(2) . ?
Cu1 O10 1.9515(18) . ?
Cu1 N10 2.044(2) . ?
Cu1 O2 2.3102(19) . ?
Cu2 O1 1.882(2) . ?
Cu2 N12 1.947(2) . ?
Cu2 O2 1.9508(19) . ?
Cu2 N1 2.069(2) . ?
Cu2 O14 2.3203(19) . ?
Cu4 O5 1.890(2) . ?
Cu4 N9 1.955(2) . ?
Cu4 O6 1.9590(19) . ?
Cu4 N4 2.077(2) . ?
Cu4 O10 2.3099(18) . ?
Cu3 O17 1.896(2) . ?
Cu3 N3 1.944(2) . ?
Cu3 O14 1.9654(19) . ?
Cu3 N7 2.064(2) . ?
Cu3 O6 2.2904(19) . ?
C1 Cl9 1.730(4) . ?
C1 Cl8 1.755(4) . ?
C1 Cl7 1.757(4) . ?
C15 N1 1.345(4) . ?
C15 C14 1.379(4) . ?
C15 C16 1.503(4) . ?
C14 C13 1.381(4) . ?
C10 O14 1.289(3) . ?
C10 N2 1.308(4) . ?
C10 C11 1.482(4) . ?
C16 O15 1.202(3) . ?
C16 O16 1.326(3) . ?
C13 C12 1.372(4) . ?
C12 C11 1.395(4) . ?
C11 N1 1.343(4) . ?
C7 C6 1.415(5) . ?
C7 C2 1.426(4) . ?
C7 C8 1.452(4) . ?
C17 O16 1.444(4) . ?
C2 O17 1.303(3) . ?
C2 C3 1.418(4) . ?
C8 N3 1.305(4) . ?
C8 C9 1.509(4) . ?
C3 C4 1.367(5) . ?
C4 C5 1.397(6) . ?
C6 C5 1.361(6) . ?
C26 O10 1.287(3) . ?
C26 N5 1.308(3) . ?
C26 C27 1.492(4) . ?
C19 C20 1.373(4) . ?
C19 C18 1.412(4) . ?
C27 N4 1.339(3) . ?
C27 C28 1.393(4) . ?
C28 C29 1.374(4) . ?
C18 O9 1.312(3) . ?
C18 C23 1.423(4) . ?
C24 N6 1.300(3) . ?
C24 C23 1.466(4) . ?
C24 C25 1.504(4) . ?
C29 C30 1.385(4) . ?
C23 C22 1.412(4) . ?
C30 C31 1.380(4) . ?
C31 N4 1.345(3) . ?
C31 C32 1.498(4) . ?
C20 C21 1.387(5) . ?
C32 O11 1.193(3) . ?
C32 O12 1.324(3) . ?
C21 C22 1.370(4) . ?
C33 O12 1.442(4) . ?
C42 O6 1.294(3) . ?
C42 N8 1.301(3) . ?
C42 C43 1.480(4) . ?
C43 N7 1.345(3) . ?
C43 C44 1.402(4) . ?
C40 N9 1.298(4) . ?
C40 C39 1.466(4) . ?
C40 C41 1.506(4) . ?
C45 C44 1.370(4) . ?
C45 C46 1.382(4) . ?
C46 C47 1.381(4) . ?
C34 O5 1.305(3) . ?
C34 C35 1.418(4) . ?
C34 C39 1.430(4) . ?
C48 O7 1.201(3) . ?
C48 O8 1.327(3) . ?
C48 C47 1.502(4) . ?
C35 C36 1.365(5) . ?
C39 C38 1.409(4) . ?
C38 C37 1.373(5) . ?
C47 N7 1.347(3) . ?
C36 C37 1.385(5) . ?
C62 O3 1.203(3) . ?
C62 O4 1.332(3) . ?
C62 C64 1.503(4) . ?
C57 O2 1.290(3) . ?
C57 N11 1.303(3) . ?
C57 C58 1.489(4) . ?
C59 C60 1.376(4) . ?
C59 C58 1.397(4) . ?
C58 N10 1.339(4) . ?
C60 C61 1.381(4) . ?
C61 C64 1.382(4) . ?
C55 N12 1.300(4) . ?
C55 C54 1.462(4) . ?
C55 C56 1.496(4) . ?
C53 C52 1.366(5) . ?
C53 C54 1.419(4) . ?
C54 C49 1.423(4) . ?
C63 O4 1.444(4) . ?
C49 O1 1.310(3) . ?
C49 C50 1.406(4) . ?
C50 C51 1.375(5) . ?
C52 C51 1.391(5) . ?
O8 C65 1.445(4) . ?
N10 C64 1.341(4) . ?
N6 N5 1.400(3) . ?
N9 N8 1.403(3) . ?
N12 N11 1.397(3) . ?
N3 N2 1.390(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Cu1 N6 93.84(9) . . ?
O9 Cu1 O10 175.08(8) . . ?
N6 Cu1 O10 81.92(8) . . ?
O9 Cu1 N10 88.44(8) . . ?
N6 Cu1 N10 171.29(9) . . ?
O10 Cu1 N10 95.40(8) . . ?
O9 Cu1 O2 94.44(8) . . ?
N6 Cu1 O2 112.47(8) . . ?
O10 Cu1 O2 89.49(7) . . ?
N10 Cu1 O2 75.68(8) . . ?
O1 Cu2 N12 92.83(9) . . ?
O1 Cu2 O2 174.50(8) . . ?
N12 Cu2 O2 81.68(9) . . ?
O1 Cu2 N1 91.56(8) . . ?
N12 Cu2 N1 166.36(9) . . ?
O2 Cu2 N1 93.82(8) . . ?
O1 Cu2 O14 90.22(8) . . ?
N12 Cu2 O14 117.40(8) . . ?
O2 Cu2 O14 92.22(8) . . ?
N1 Cu2 O14 75.47(8) . . ?
O5 Cu4 N9 92.86(9) . . ?
O5 Cu4 O6 171.32(8) . . ?
N9 Cu4 O6 82.00(8) . . ?
O5 Cu4 N4 91.69(9) . . ?
N9 Cu4 N4 172.88(9) . . ?
O6 Cu4 N4 92.80(8) . . ?
O5 Cu4 O10 97.51(8) . . ?
N9 Cu4 O10 110.82(8) . . ?
O6 Cu4 O10 90.87(7) . . ?
N4 Cu4 O10 73.95(8) . . ?
O17 Cu3 N3 93.03(9) . . ?
O17 Cu3 O14 174.58(8) . . ?
N3 Cu3 O14 81.71(9) . . ?
O17 Cu3 N7 93.13(8) . . ?
N3 Cu3 N7 165.31(10) . . ?
O14 Cu3 N7 92.29(8) . . ?
O17 Cu3 O6 94.05(8) . . ?
N3 Cu3 O6 117.14(8) . . ?
O14 Cu3 O6 87.24(7) . . ?
N7 Cu3 O6 75.68(8) . . ?
Cl9 C1 Cl8 111.1(2) . . ?
Cl9 C1 Cl7 112.4(2) . . ?
Cl8 C1 Cl7 110.0(2) . . ?
N1 C15 C14 123.0(3) . . ?
N1 C15 C16 116.1(2) . . ?
C14 C15 C16 120.9(3) . . ?
C15 C14 C13 118.5(3) . . ?
O14 C10 N2 126.2(3) . . ?
O14 C10 C11 118.4(2) . . ?
N2 C10 C11 115.5(2) . . ?
O15 C16 O16 125.7(3) . . ?
O15 C16 C15 124.5(3) . . ?
O16 C16 C15 109.8(2) . . ?
C12 C13 C14 119.5(3) . . ?
C13 C12 C11 119.0(3) . . ?
N1 C11 C12 122.0(3) . . ?
N1 C11 C10 116.4(2) . . ?
C12 C11 C10 121.6(3) . . ?
C6 C7 C2 117.8(3) . . ?
C6 C7 C8 117.7(3) . . ?
C2 C7 C8 124.5(3) . . ?
O17 C2 C3 117.0(3) . . ?
O17 C2 C7 125.5(3) . . ?
C3 C2 C7 117.5(3) . . ?
N3 C8 C7 120.0(3) . . ?
N3 C8 C9 119.6(3) . . ?
C7 C8 C9 120.4(3) . . ?
C4 C3 C2 122.7(3) . . ?
C3 C4 C5 119.6(4) . . ?
C5 C6 C7 123.0(4) . . ?
C6 C5 C4 119.3(3) . . ?
O10 C26 N5 126.3(2) . . ?
O10 C26 C27 116.9(2) . . ?
N5 C26 C27 116.7(2) . . ?
C20 C19 C18 122.1(3) . . ?
N4 C27 C28 121.8(2) . . ?
N4 C27 C26 115.2(2) . . ?
C28 C27 C26 122.9(2) . . ?
C29 C28 C27 119.3(3) . . ?
O9 C18 C19 116.7(3) . . ?
O9 C18 C23 125.2(3) . . ?
C19 C18 C23 118.1(3) . . ?
N6 C24 C23 120.2(2) . . ?
N6 C24 C25 120.1(3) . . ?
C23 C24 C25 119.7(2) . . ?
C28 C29 C30 119.1(3) . . ?
C22 C23 C18 117.4(3) . . ?
C22 C23 C24 118.2(3) . . ?
C18 C23 C24 124.4(2) . . ?
C31 C30 C29 118.6(3) . . ?
N4 C31 C30 122.8(3) . . ?
N4 C31 C32 114.0(2) . . ?
C30 C31 C32 123.2(3) . . ?
C19 C20 C21 120.2(3) . . ?
O11 C32 O12 124.1(3) . . ?
O11 C32 C31 123.8(3) . . ?
O12 C32 C31 112.1(2) . . ?
C22 C21 C20 118.7(3) . . ?
C21 C22 C23 123.4(3) . . ?
O6 C42 N8 126.4(3) . . ?
O6 C42 C43 117.5(2) . . ?
N8 C42 C43 116.0(2) . . ?
N7 C43 C44 121.3(2) . . ?
N7 C43 C42 116.4(2) . . ?
C44 C43 C42 122.2(2) . . ?
N9 C40 C39 120.1(2) . . ?
N9 C40 C41 120.1(3) . . ?
C39 C40 C41 119.8(2) . . ?
C44 C45 C46 119.4(3) . . ?
C47 C46 C45 118.8(3) . . ?
C45 C44 C43 119.3(3) . . ?
O5 C34 C35 116.6(3) . . ?
O5 C34 C39 126.1(3) . . ?
C35 C34 C39 117.3(3) . . ?
O7 C48 O8 124.8(3) . . ?
O7 C48 C47 124.0(3) . . ?
O8 C48 C47 111.2(2) . . ?
C36 C35 C34 122.6(3) . . ?
C38 C39 C34 117.7(3) . . ?
C38 C39 C40 118.4(3) . . ?
C34 C39 C40 123.8(3) . . ?
C37 C38 C39 123.1(3) . . ?
N7 C47 C46 122.6(3) . . ?
N7 C47 C48 115.2(2) . . ?
C46 C47 C48 122.2(3) . . ?
C35 C36 C37 120.3(3) . . ?
C38 C37 C36 118.9(3) . . ?
O3 C62 O4 125.1(3) . . ?
O3 C62 C64 124.1(3) . . ?
O4 C62 C64 110.8(2) . . ?
O2 C57 N11 126.3(2) . . ?
O2 C57 C58 117.4(2) . . ?
N11 C57 C58 116.3(2) . . ?
C60 C59 C58 119.2(3) . . ?
N10 C58 C59 121.5(3) . . ?
N10 C58 C57 116.3(2) . . ?
C59 C58 C57 122.2(3) . . ?
C59 C60 C61 119.3(3) . . ?
C60 C61 C64 118.3(3) . . ?
N12 C55 C54 120.1(3) . . ?
N12 C55 C56 119.9(3) . . ?
C54 C55 C56 120.0(3) . . ?
C52 C53 C54 123.0(3) . . ?
C53 C54 C49 117.6(3) . . ?
C53 C54 C55 118.7(3) . . ?
C49 C54 C55 123.6(3) . . ?
O1 C49 C50 116.7(3) . . ?
O1 C49 C54 125.6(3) . . ?
C50 C49 C54 117.7(3) . . ?
C51 C50 C49 123.0(3) . . ?
C53 C52 C51 119.3(3) . . ?
C50 C51 C52 119.4(3) . . ?
C57 O2 Cu2 109.02(16) . . ?
C57 O2 Cu1 111.00(16) . . ?
Cu2 O2 Cu1 139.85(9) . . ?
C26 O10 Cu1 108.91(16) . . ?
C26 O10 Cu4 113.44(16) . . ?
Cu1 O10 Cu4 137.58(9) . . ?
C10 O14 Cu3 108.56(17) . . ?
C10 O14 Cu2 110.93(17) . . ?
Cu3 O14 Cu2 140.30(9) . . ?
C18 O9 Cu1 126.08(18) . . ?
C34 O5 Cu4 126.83(19) . . ?
C42 O6 Cu4 108.65(16) . . ?
C42 O6 Cu3 111.99(16) . . ?
Cu4 O6 Cu3 139.36(9) . . ?
C32 O12 C33 113.5(2) . . ?
C49 O1 Cu2 126.55(18) . . ?
C62 O4 C63 116.1(2) . . ?
C16 O16 C17 117.4(2) . . ?
C48 O8 C65 115.7(3) . . ?
C58 N10 C64 118.5(2) . . ?
C58 N10 Cu1 118.30(18) . . ?
C64 N10 Cu1 121.92(18) . . ?
C24 N6 N5 117.6(2) . . ?
C24 N6 Cu1 128.61(19) . . ?
N5 N6 Cu1 113.31(16) . . ?
C40 N9 N8 117.0(2) . . ?
C40 N9 Cu4 130.0(2) . . ?
N8 N9 Cu4 112.75(16) . . ?
C55 N12 N11 116.8(2) . . ?
C55 N12 Cu2 129.5(2) . . ?
N11 N12 Cu2 113.40(16) . . ?
C27 N4 C31 118.4(2) . . ?
C27 N4 Cu4 120.44(18) . . ?
C31 N4 Cu4 121.00(18) . . ?
C26 N5 N6 109.4(2) . . ?
C8 N3 N2 116.9(2) . . ?
C8 N3 Cu3 129.4(2) . . ?
N2 N3 Cu3 113.52(17) . . ?
C57 N11 N12 109.5(2) . . ?
C42 N8 N9 110.1(2) . . ?
C11 N1 C15 118.0(2) . . ?
C11 N1 Cu2 118.55(18) . . ?
C15 N1 Cu2 123.38(19) . . ?
C10 N2 N3 110.0(2) . . ?
C43 N7 C47 118.6(2) . . ?
C43 N7 Cu3 118.34(18) . . ?
C47 N7 Cu3 122.97(18) . . ?
N10 C64 C61 123.0(3) . . ?
N10 C64 C62 115.5(2) . . ?
C61 C64 C62 121.6(3) . . ?
C2 O17 Cu3 126.34(19) . . ?

_refine_diff_density_max         1.316
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.089

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

data_Zn_grid
_database_code_depnum_ccdc_archive 'CCDC 1816087'
loop_
_audit_author_name
_audit_author_address
'Akhilesh Kumar Singh' 'School of Basic Sciences, IIT Bhubaneswar, 752050.'
_audit_update_record             
;
2018-01-10 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H52 N12 O16 Zn4'
_chemical_formula_weight         1506.65

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

_space_group_crystal_system      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                   25.8770(14)
_cell_length_b                   12.4849(6)
_cell_length_c                   20.9258(11)
_cell_angle_alpha                90
_cell_angle_beta                 112.903(2)
_cell_angle_gamma                90
_cell_volume                     6227.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7516
_cell_measurement_theta_min      2.139
_cell_measurement_theta_max      28.330

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.603
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_process_details   empirical
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71018
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.139
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7516
_reflns_number_gt                4347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.0093P] 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         7516
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_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
Zn1 Zn 0.00841(2) 0.76872(3) 0.12683(2) 0.04062(16) Uani 1 1 d . . . . .
Zn2 Zn 0.11134(2) 0.83638(3) 0.31581(2) 0.04379(17) Uani 1 1 d . . . . .
C12 C -0.04135(19) 1.1361(3) 0.0518(2) 0.0569(11) Uani 1 1 d . . . . .
H12 H -0.0488 1.2090 0.0383 0.068 Uiso 1 1 calc R U . . .
C9 C 0.04624(15) 0.9679(3) 0.20530(19) 0.0390(8) Uani 1 1 d . . . . .
C14 C -0.05538(15) 0.9509(3) 0.02743(18) 0.0378(8) Uani 1 1 d . . . . .
C13 C -0.06777(17) 1.0558(3) 0.0057(2) 0.0485(10) Uani 1 1 d . . . . .
H13 H -0.0938 1.0719 -0.0398 0.058 Uiso 1 1 calc R U . . .
C7 C 0.13789(18) 1.0695(3) 0.3588(2) 0.0502(10) Uani 1 1 d . . . . .
C2 C 0.2304(2) 0.9029(4) 0.5132(2) 0.0734(14) Uani 1 1 d . . . . .
H2 H 0.2429 0.8315 0.5254 0.088 Uiso 1 1 calc R U . . .
C6 C 0.17583(16) 1.0338(3) 0.4273(2) 0.0477(10) Uani 1 1 d . . . . .
C10 C 0.00665(15) 1.0037(3) 0.13572(18) 0.0382(9) Uani 1 1 d . . . . .
C15 C -0.08046(18) 0.8569(3) -0.0170(2) 0.0473(10) Uani 1 1 d . . . . .
C4 C 0.2323(2) 1.0842(4) 0.5468(2) 0.0712(14) Uani 1 1 d . . . . .
H4 H 0.2446 1.1381 0.5815 0.085 Uiso 1 1 calc R U . . .
C3 C 0.2496(2) 0.9823(5) 0.5626(2) 0.0735(14) Uani 1 1 d . . . . .
H3 H 0.2752 0.9651 0.6082 0.088 Uiso 1 1 calc R U . . .
C11 C -0.00418(18) 1.1104(3) 0.1174(2) 0.0512(11) Uani 1 1 d . . . . .
H11 H 0.0139 1.1652 0.1499 0.061 Uiso 1 1 calc R U . . .
C5 C 0.19690(18) 1.1102(4) 0.4804(2) 0.0574(11) Uani 1 1 d . . . . .
H5 H 0.1862 1.1829 0.4700 0.069 Uiso 1 1 calc R U . . .
C1 C 0.19276(18) 0.9252(4) 0.4452(2) 0.0553(11) Uani 1 1 d . . . . .
C8 C 0.1345(3) 1.1869(4) 0.3407(3) 0.0844(18) Uani 1 1 d . . . . .
H8A H 0.1215 1.1950 0.2903 0.127 Uiso 1 1 calc R U . . .
H8B H 0.1718 1.2194 0.3630 0.127 Uiso 1 1 calc R U . . .
H8C H 0.1082 1.2225 0.3570 0.127 Uiso 1 1 calc R U . . .
O2 O 0.05057(10) 0.86525(17) 0.21594(12) 0.0414(6) Uani 1 1 d . . . . .
O3 O -0.06571(14) 0.7662(2) 0.00148(15) 0.0656(9) Uani 1 1 d . . . . .
O1 O 0.17708(14) 0.8451(2) 0.40112(16) 0.0772(10) Uani 1 1 d . . . . .
N1 N 0.10793(13) 1.0002(2) 0.31250(15) 0.0436(8) Uani 1 1 d . . . . .
N3 N -0.01821(13) 0.9253(2) 0.09107(15) 0.0368(7) Uani 1 1 d . . . . .
N2 N 0.07263(13) 1.0434(2) 0.24870(16) 0.0459(8) Uani 1 1 d . . . . .
N5 N -0.03437(14) 0.5625(2) 0.15423(16) 0.0449(8) Uani 1 1 d . . . . .
C25 C -0.06262(15) 0.6389(3) 0.16777(18) 0.0396(9) Uani 1 1 d . . . . .
C17 C 0.09222(17) 0.6693(3) 0.08226(19) 0.0455(9) Uani 1 1 d . . . . .
C22 C 0.07042(16) 0.5634(3) 0.07788(19) 0.0438(9) Uani 1 1 d . . . . .
C24 C 0.0130(2) 0.4151(3) 0.1054(3) 0.0618(12) Uani 1 1 d . . . . .
H24A H 0.0094 0.3992 0.1494 0.093 Uiso 1 1 calc R U . . .
H24B H 0.0424 0.3701 0.1010 0.093 Uiso 1 1 calc R U . . .
H24C H -0.0228 0.4003 0.0668 0.093 Uiso 1 1 calc R U . . .
C23 C 0.02814(16) 0.5321(3) 0.10398(18) 0.0422(9) Uani 1 1 d . . . . .
O6 O -0.05805(11) 0.74072(18) 0.15806(13) 0.0434(6) Uani 1 1 d . . . . .
O5 O 0.07458(13) 0.7530(2) 0.10464(15) 0.0541(7) Uani 1 1 d . . . . .
C30 C 0.16461(17) 0.6632(3) 0.2539(2) 0.0507(10) Uani 1 1 d . . . . .
C31 C 0.19534(19) 0.7530(4) 0.2381(3) 0.0634(12) Uani 1 1 d . . . . .
C26 C -0.10225(16) 0.6051(3) 0.19945(18) 0.0406(9) Uani 1 1 d . . . . .
C21 C 0.0929(2) 0.4833(4) 0.0489(3) 0.0676(13) Uani 1 1 d . . . . .
H21 H 0.0782 0.4128 0.0448 0.081 Uiso 1 1 calc R U . . .
C27 C -0.10942(18) 0.4994(3) 0.2146(2) 0.0530(11) Uani 1 1 d . . . . .
H27 H -0.0899 0.4433 0.2029 0.064 Uiso 1 1 calc R U . . .
C18 C 0.13693(19) 0.6839(4) 0.0613(2) 0.0599(12) Uani 1 1 d . . . . .
H18 H 0.1530 0.7533 0.0656 0.072 Uiso 1 1 calc R U . . .
C19 C 0.1585(2) 0.6039(4) 0.0352(3) 0.0799(16) Uani 1 1 d . . . . .
H19 H 0.1896 0.6173 0.0229 0.096 Uiso 1 1 calc R U . . .
C20 C 0.1347(3) 0.5025(5) 0.0264(3) 0.0894(18) Uani 1 1 d . . . . .
H20 H 0.1475 0.4472 0.0050 0.107 Uiso 1 1 calc R U . . .
N4 N 0.00323(13) 0.6030(2) 0.12759(15) 0.0417(8) Uani 1 1 d . . . . .
C28 C 0.1454(2) 0.4777(4) 0.2529(2) 0.0649(13) Uani 1 1 d . . . . .
H28 H 0.1513 0.4059 0.2425 0.078 Uiso 1 1 calc R U . . .
C29 C 0.1725(2) 0.5593(4) 0.2359(2) 0.0621(12) Uani 1 1 d . . . . .
H29 H 0.1965 0.5454 0.2121 0.075 Uiso 1 1 calc R U . . .
N6 N 0.12967(13) 0.6855(3) 0.28551(15) 0.0415(7) Uani 1 1 d . . . . .
C16 C -0.1495(3) 0.7962(4) -0.1217(3) 0.105(2) Uani 1 1 d . . . . .
H16A H -0.1617 0.7448 -0.0950 0.157 Uiso 1 1 calc R U . . .
H16B H -0.1247 0.7604 -0.1404 0.157 Uiso 1 1 calc R U . . .
H16C H -0.1824 0.8245 -0.1600 0.157 Uiso 1 1 calc R U . . .
O4 O -0.11950(14) 0.8838(2) -0.07671(15) 0.0682(9) Uani 1 1 d . . . . .
O8 O 0.17364(13) 0.8479(3) 0.24502(19) 0.0763(10) Uani 1 1 d . . . . .
O7 O 0.23381(15) 0.7438(3) 0.2211(2) 0.0984(13) Uani 1 1 d . . . . .
C32 C 0.1968(3) 0.9428(6) 0.2279(5) 0.162(4) Uani 1 1 d . . . . .
H32A H 0.2003 0.9327 0.1833 0.243 Uiso 1 1 calc R U . . .
H32B H 0.2339 0.9569 0.2641 0.243 Uiso 1 1 calc R U . . .
H32C H 0.1720 1.0037 0.2246 0.243 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.951(3) . ?
Zn1 N4 2.074(3) . ?
Zn1 O6 2.093(3) . ?
Zn1 N3 2.111(3) . ?
Zn1 O2 2.130(2) . ?
Zn2 O1 1.931(3) . ?
Zn2 N1 2.048(3) . ?
Zn2 O6 2.053(2) 2 ?
Zn2 N6 2.099(3) . ?
Zn2 O2 2.101(2) . ?
C12 C11 1.373(6) . ?
C12 C13 1.375(6) . ?
C9 O2 1.298(4) . ?
C9 N2 1.303(4) . ?
C9 C10 1.486(5) . ?
C14 N3 1.343(5) . ?
C14 C13 1.383(5) . ?
C14 C15 1.480(5) . ?
C7 N1 1.305(5) . ?
C7 C6 1.457(6) . ?
C7 C8 1.508(6) . ?
C2 C3 1.378(7) . ?
C2 C1 1.404(6) . ?
C6 C5 1.403(5) . ?
C6 C1 1.429(6) . ?
C10 N3 1.332(4) . ?
C10 C11 1.385(5) . ?
C15 O3 1.209(5) . ?
C15 O4 1.309(5) . ?
C4 C3 1.346(7) . ?
C4 C5 1.372(7) . ?
C1 O1 1.313(5) . ?
N1 N2 1.399(4) . ?
N5 C25 1.298(5) . ?
N5 N4 1.391(4) . ?
C25 O6 1.300(4) . ?
C25 C26 1.483(5) . ?
C17 O5 1.298(4) . ?
C17 C18 1.399(6) . ?
C17 C22 1.427(5) . ?
C22 C21 1.408(6) . ?
C22 C23 1.454(6) . ?
C24 C23 1.517(5) . ?
C23 N4 1.300(5) . ?
O6 Zn2 2.053(2) 2 ?
C30 N6 1.341(5) . ?
C30 C29 1.388(6) . ?
C30 C31 1.484(6) . ?
C31 O7 1.185(5) . ?
C31 O8 1.342(5) . ?
C26 N6 1.336(5) 2 ?
C26 C27 1.387(5) . ?
C21 C20 1.357(7) . ?
C27 C28 1.377(6) 2 ?
C18 C19 1.358(7) . ?
C19 C20 1.389(7) . ?
C28 C29 1.361(7) . ?
C28 C27 1.377(6) 2 ?
N6 C26 1.336(5) 2 ?
C16 O4 1.455(5) . ?
O8 C32 1.435(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 N4 88.08(11) . . ?
O5 Zn1 O6 164.03(10) . . ?
N4 Zn1 O6 76.56(11) . . ?
O5 Zn1 N3 101.81(11) . . ?
N4 Zn1 N3 156.01(12) . . ?
O6 Zn1 N3 94.07(10) . . ?
O5 Zn1 O2 93.87(11) . . ?
N4 Zn1 O2 124.78(10) . . ?
O6 Zn1 O2 91.39(10) . . ?
N3 Zn1 O2 76.80(10) . . ?
O1 Zn2 N1 89.20(12) . . ?
O1 Zn2 O6 103.17(13) . 2 ?
N1 Zn2 O6 124.45(11) . 2 ?
O1 Zn2 N6 96.22(12) . . ?
N1 Zn2 N6 153.87(13) . . ?
O6 Zn2 N6 79.21(11) 2 . ?
O1 Zn2 O2 163.58(13) . . ?
N1 Zn2 O2 77.83(10) . . ?
O6 Zn2 O2 92.54(10) 2 . ?
N6 Zn2 O2 91.32(10) . . ?
C11 C12 C13 119.6(4) . . ?
O2 C9 N2 127.5(3) . . ?
O2 C9 C10 116.4(3) . . ?
N2 C9 C10 116.1(3) . . ?
N3 C14 C13 122.4(3) . . ?
N3 C14 C15 113.9(3) . . ?
C13 C14 C15 123.7(3) . . ?
C12 C13 C14 118.2(4) . . ?
N1 C7 C6 120.4(4) . . ?
N1 C7 C8 119.8(4) . . ?
C6 C7 C8 119.7(4) . . ?
C3 C2 C1 121.6(5) . . ?
C5 C6 C1 116.9(4) . . ?
C5 C6 C7 118.5(4) . . ?
C1 C6 C7 124.6(3) . . ?
N3 C10 C11 121.4(3) . . ?
N3 C10 C9 115.3(3) . . ?
C11 C10 C9 123.3(3) . . ?
O3 C15 O4 125.2(4) . . ?
O3 C15 C14 122.3(4) . . ?
O4 C15 C14 112.5(3) . . ?
C3 C4 C5 119.9(4) . . ?
C4 C3 C2 120.4(5) . . ?
C12 C11 C10 119.3(4) . . ?
C4 C5 C6 122.8(4) . . ?
O1 C1 C2 117.7(4) . . ?
O1 C1 C6 124.0(4) . . ?
C2 C1 C6 118.2(4) . . ?
C9 O2 Zn2 108.7(2) . . ?
C9 O2 Zn1 115.3(2) . . ?
Zn2 O2 Zn1 134.75(11) . . ?
C1 O1 Zn2 127.8(3) . . ?
C7 N1 N2 115.6(3) . . ?
C7 N1 Zn2 129.2(3) . . ?
N2 N1 Zn2 114.9(2) . . ?
C10 N3 C14 119.0(3) . . ?
C10 N3 Zn1 115.4(2) . . ?
C14 N3 Zn1 125.5(2) . . ?
C9 N2 N1 110.9(3) . . ?
C25 N5 N4 111.2(3) . . ?
N5 C25 O6 126.2(3) . . ?
N5 C25 C26 115.8(3) . . ?
O6 C25 C26 118.0(3) . . ?
O5 C17 C18 117.3(4) . . ?
O5 C17 C22 125.7(4) . . ?
C18 C17 C22 117.1(4) . . ?
C21 C22 C17 117.8(4) . . ?
C21 C22 C23 118.0(4) . . ?
C17 C22 C23 124.2(3) . . ?
N4 C23 C22 121.1(3) . . ?
N4 C23 C24 118.5(4) . . ?
C22 C23 C24 120.3(3) . . ?
C25 O6 Zn2 114.6(2) . 2 ?
C25 O6 Zn1 110.4(2) . . ?
Zn2 O6 Zn1 134.81(11) 2 . ?
C17 O5 Zn1 129.2(3) . . ?
N6 C30 C29 121.8(4) . . ?
N6 C30 C31 118.4(4) . . ?
C29 C30 C31 119.8(4) . . ?
O7 C31 O8 123.6(5) . . ?
O7 C31 C30 125.3(5) . . ?
O8 C31 C30 111.1(4) . . ?
N6 C26 C27 122.0(4) 2 . ?
N6 C26 C25 114.5(3) 2 . ?
C27 C26 C25 123.4(4) . . ?
C20 C21 C22 122.9(5) . . ?
C28 C27 C26 118.5(4) 2 . ?
C19 C18 C17 123.3(4) . . ?
C18 C19 C20 119.6(5) . . ?
C21 C20 C19 119.1(5) . . ?
C23 N4 N5 115.6(3) . . ?
C23 N4 Zn1 129.3(3) . . ?
N5 N4 Zn1 115.0(2) . . ?
C29 C28 C27 119.9(4) . 2 ?
C28 C29 C30 118.9(4) . . ?
C26 N6 C30 118.8(3) 2 . ?
C26 N6 Zn2 113.6(2) 2 . ?
C30 N6 Zn2 127.6(3) . . ?
C15 O4 C16 116.4(4) . . ?
C31 O8 C32 118.0(4) . . ?

_refine_diff_density_max         1.141
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.075

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

data_Co_grid
_database_code_depnum_ccdc_archive 'CCDC 1816085'
loop_
_audit_author_name
_audit_author_address
'Akhilesh Kumar Singh' 'School of Basic Sciences, IIT Bhubaneswar, 752050.'
_audit_update_record             
;
2018-01-10 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H53 Cl3 Co4 N12 O16'
_chemical_formula_weight         1600.26

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

_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                   17.5451(11)
_cell_length_b                   25.8075(16)
_cell_length_c                   14.7655(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.727(2)
_cell_angle_gamma                90
_cell_volume                     6435.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    16151
_cell_measurement_theta_min      1.986
_cell_measurement_theta_max      28.420

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             3256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.219
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   empirical
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            199078
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         28.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16151
_reflns_number_gt                11326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16151
_refine_ls_number_parameters     909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_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 0.29557(2) 0.37224(2) 0.59736(3) 0.02268(11) Uani 1 1 d . . . . .
Co2 Co 0.39459(2) 0.36996(2) 0.39592(3) 0.02321(11) Uani 1 1 d . . . . .
Co3 Co 0.20645(3) 0.42133(2) 0.22082(3) 0.02596(12) Uani 1 1 d . . . . .
Co4 Co 0.09763(2) 0.38367(2) 0.40707(3) 0.02492(12) Uani 1 1 d . . . . .
O6 O 0.19679(12) 0.34820(8) 0.48913(14) 0.0259(5) Uani 1 1 d . . . . .
O2 O 0.28594(12) 0.36640(7) 0.29840(14) 0.0238(5) Uani 1 1 d . . . . .
O1 O 0.50533(13) 0.35644(9) 0.46060(17) 0.0350(5) Uani 1 1 d . . . . .
O7 O 0.43723(13) 0.35328(8) 0.68497(15) 0.0307(5) Uani 1 1 d . . . . .
O8 O 0.50661(13) 0.28146(9) 0.74336(16) 0.0338(5) Uani 1 1 d . . . . .
O5 O -0.00290(14) 0.40248(9) 0.32104(17) 0.0397(6) Uani 1 1 d . . . . .
O3 O 0.07136(14) 0.43921(9) 0.10796(18) 0.0412(6) Uani 1 1 d . . . . .
O4 O -0.01975(15) 0.39308(10) 0.00218(19) 0.0483(7) Uani 1 1 d . . . . .
N1 N 0.37477(14) 0.29150(9) 0.38694(17) 0.0224(5) Uani 1 1 d . . . . .
N4 N 0.07486(15) 0.30803(10) 0.37062(18) 0.0252(6) Uani 1 1 d . . . . .
N3 N 0.14762(14) 0.35169(10) 0.17766(17) 0.0240(5) Uani 1 1 d . . . . .
N6 N 0.31762(14) 0.29427(9) 0.58563(17) 0.0221(5) Uani 1 1 d . . . . .
N2 N 0.30107(14) 0.27760(9) 0.32575(18) 0.0233(5) Uani 1 1 d . . . . .
N5 N 0.13232(15) 0.27312(10) 0.42150(18) 0.0261(6) Uani 1 1 d . . . . .
C24 C 0.25766(17) 0.26661(11) 0.5344(2) 0.0221(6) Uani 1 1 d . . . . .
C23 C 0.19058(18) 0.29795(11) 0.4775(2) 0.0231(6) Uani 1 1 d . . . . .
C9 C 0.18559(18) 0.30848(11) 0.2157(2) 0.0226(6) Uani 1 1 d . . . . .
C1 C 0.53769(19) 0.31303(13) 0.4980(2) 0.0295(7) Uani 1 1 d . . . . .
C8 C 0.26279(17) 0.31803(11) 0.2858(2) 0.0212(6) Uani 1 1 d . . . . .
C29 C 0.44431(18) 0.30653(13) 0.6915(2) 0.0290(7) Uani 1 1 d . . . . .
C6 C 0.42180(18) 0.25289(11) 0.4204(2) 0.0239(6) Uani 1 1 d . . . . .
C25 C 0.25811(19) 0.21219(12) 0.5384(2) 0.0263(7) Uani 1 1 d . . . . .
H25 H 0.2149 0.1927 0.5012 0.032 Uiso 1 1 calc R U . . .
C28 C 0.38076(17) 0.26984(12) 0.6400(2) 0.0234(6) Uani 1 1 d . . . . .
C20 C -0.04993(19) 0.31883(13) 0.2552(2) 0.0312(7) Uani 1 1 d . . . . .
C27 C 0.38522(19) 0.21669(12) 0.6483(2) 0.0280(7) Uani 1 1 d . . . . .
H27 H 0.4305 0.2004 0.6883 0.034 Uiso 1 1 calc R U . . .
C12 C 0.04500(19) 0.30018(13) 0.0804(2) 0.0310(7) Uani 1 1 d . . . . .
H12 H -0.0043 0.2982 0.0337 0.037 Uiso 1 1 calc R U . . .
C11 C 0.08491(19) 0.25569(13) 0.1187(2) 0.0304(7) Uani 1 1 d . . . . .
H11 H 0.0633 0.2226 0.0981 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6166(2) 0.31581(14) 0.5555(2) 0.0377(8) Uani 1 1 d . . . . .
H2 H 0.6425 0.3485 0.5646 0.045 Uiso 1 1 calc R U . . .
C7 C 0.39653(19) 0.19825(12) 0.3941(2) 0.0286(7) Uani 1 1 d . . . . .
H7A H 0.3840 0.1811 0.4474 0.043 Uiso 1 1 calc R U . . .
H7B H 0.4395 0.1796 0.3776 0.043 Uiso 1 1 calc R U . . .
H7C H 0.3495 0.1984 0.3400 0.043 Uiso 1 1 calc R U . . .
C14 C 0.04274(19) 0.39825(13) 0.0747(2) 0.0327(7) Uani 1 1 d . . . . .
C21 C 0.01138(19) 0.28656(12) 0.3164(2) 0.0294(7) Uani 1 1 d . . . . .
C10 C 0.15604(18) 0.25952(12) 0.1868(2) 0.0272(7) Uani 1 1 d . . . . .
H10 H 0.1843 0.2293 0.2133 0.033 Uiso 1 1 calc R U . . .
C5 C 0.50013(18) 0.26299(12) 0.4830(2) 0.0252(7) Uani 1 1 d . . . . .
C26 C 0.3220(2) 0.18769(12) 0.5970(2) 0.0301(7) Uani 1 1 d . . . . .
H26 H 0.3229 0.1510 0.6023 0.036 Uiso 1 1 calc R U . . .
C19 C -0.1100(2) 0.29379(15) 0.1835(3) 0.0409(9) Uani 1 1 d . . . . .
H19 H -0.1092 0.2571 0.1788 0.049 Uiso 1 1 calc R U . . .
C13 C 0.07851(18) 0.34736(13) 0.1116(2) 0.0278(7) Uani 1 1 d . . . . .
C30 C 0.5715(2) 0.31373(16) 0.7940(3) 0.0437(9) Uani 1 1 d . . . . .
H30A H 0.6001 0.3270 0.7503 0.066 Uiso 1 1 calc R U . . .
H30B H 0.6076 0.2932 0.8432 0.066 Uiso 1 1 calc R U . . .
H30C H 0.5508 0.3428 0.8227 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5448(2) 0.22070(14) 0.5306(2) 0.0352(8) Uani 1 1 d . . . . .
H4 H 0.5212 0.1873 0.5225 0.042 Uiso 1 1 calc R U . . .
C15 C -0.05191(19) 0.37368(14) 0.2594(2) 0.0337(8) Uani 1 1 d . . . . .
C16 C -0.1128(2) 0.39921(16) 0.1916(3) 0.0493(10) Uani 1 1 d . . . . .
H16 H -0.1142 0.4360 0.1923 0.059 Uiso 1 1 calc R U . . .
C18 C -0.1688(2) 0.32079(17) 0.1212(3) 0.0479(10) Uani 1 1 d . . . . .
H18 H -0.2086 0.3028 0.0757 0.057 Uiso 1 1 calc R U . . .
C17 C -0.1699(2) 0.37337(17) 0.1247(3) 0.0514(11) Uani 1 1 d . . . . .
H17 H -0.2101 0.3922 0.0811 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6569(2) 0.27286(16) 0.5985(3) 0.0428(9) Uani 1 1 d . . . . .
H3 H 0.7101 0.2761 0.6359 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0022(2) 0.22914(14) 0.3152(3) 0.0418(9) Uani 1 1 d . . . . .
H22A H 0.0140 0.2150 0.2590 0.063 Uiso 1 1 calc R U . . .
H22B H -0.0523 0.2203 0.3144 0.063 Uiso 1 1 calc R U . . .
H22C H 0.0388 0.2143 0.3715 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6205(2) 0.22539(16) 0.5876(3) 0.0449(9) Uani 1 1 d . . . . .
H31 H 0.6475 0.1959 0.6194 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1992(3) 0.7084(2) 0.6310(4) 0.0782(16) Uani 1 1 d . . . . .
H32 H 0.1853 0.6954 0.6883 0.094 Uiso 1 1 calc R U . . .
Cl1 Cl 0.11844(9) 0.69340(5) 0.53309(9) 0.0787(4) Uani 1 1 d . . . . .
Cl2 Cl 0.20931(8) 0.77546(5) 0.64263(10) 0.0762(4) Uani 1 1 d . . . . .
O10 O 0.16294(13) 0.43028(8) 0.33689(15) 0.0281(5) Uani 1 1 d . . . . .
O14 O 0.34763(12) 0.40260(8) 0.50036(14) 0.0239(5) Uani 1 1 d . . . . .
O11 O 0.04259(14) 0.37387(8) 0.55322(17) 0.0353(6) Uani 1 1 d . . . . .
O15 O 0.44246(13) 0.38390(9) 0.26172(16) 0.0323(5) Uani 1 1 d . . . . .
O13 O 0.25584(14) 0.35565(9) 0.70456(15) 0.0327(5) Uani 1 1 d . . . . .
O16 O 0.50894(14) 0.44479(9) 0.20611(16) 0.0382(6) Uani 1 1 d . . . . .
O9 O 0.25419(14) 0.42804(9) 0.11712(16) 0.0365(6) Uani 1 1 d . . . . .
O12 O 0.01400(14) 0.42874(9) 0.65804(16) 0.0359(6) Uani 1 1 d . . . . .
N12 N 0.41286(14) 0.44909(9) 0.38538(17) 0.0229(5) Uani 1 1 d . . . . .
N10 N 0.29660(14) 0.44872(9) 0.62884(17) 0.0219(5) Uani 1 1 d . . . . .
N9 N 0.10942(14) 0.45350(10) 0.48214(18) 0.0260(6) Uani 1 1 d . . . . .
N11 N 0.33231(14) 0.48001(9) 0.57356(17) 0.0221(5) Uani 1 1 d . . . . .
N7 N 0.22906(15) 0.49754(10) 0.25292(18) 0.0271(6) Uani 1 1 d . . . . .
N8 N 0.20177(15) 0.51593(10) 0.32646(18) 0.0293(6) Uani 1 1 d . . . . .
C58 C 0.39204(17) 0.48023(11) 0.4476(2) 0.0222(6) Uani 1 1 d . . . . .
C57 C 0.35424(16) 0.45257(11) 0.5115(2) 0.0221(6) Uani 1 1 d . . . . .
C50 C 0.1905(2) 0.36623(13) 0.8214(2) 0.0326(8) Uani 1 1 d . . . . .
H50 H 0.1871 0.3296 0.8251 0.039 Uiso 1 1 calc R U . . .
C41 C 0.17109(18) 0.47847(12) 0.3645(2) 0.0272(7) Uani 1 1 d . . . . .
C49 C 0.22898(18) 0.38815(12) 0.7576(2) 0.0265(7) Uani 1 1 d . . . . .
C55 C 0.27920(16) 0.47132(11) 0.6991(2) 0.0224(6) Uani 1 1 d . . . . .
C47 C 0.04466(18) 0.41651(13) 0.5890(2) 0.0303(7) Uani 1 1 d . . . . .
C42 C 0.14379(17) 0.49202(11) 0.4478(2) 0.0265(7) Uani 1 1 d . . . . .
C59 C 0.40931(17) 0.53315(12) 0.4501(2) 0.0263(7) Uani 1 1 d . . . . .
H59 H 0.3942 0.5552 0.4937 0.032 Uiso 1 1 calc R U . . .
C54 C 0.23790(17) 0.44282(12) 0.7578(2) 0.0253(7) Uani 1 1 d . . . . .
C38 C 0.2957(2) 0.51771(14) 0.1354(2) 0.0349(8) Uani 1 1 d . . . . .
C46 C 0.08190(17) 0.46212(12) 0.5567(2) 0.0269(7) Uani 1 1 d . . . . .
C60 C 0.44844(18) 0.55283(12) 0.3887(2) 0.0290(7) Uani 1 1 d . . . . .
H60 H 0.4611 0.5887 0.3902 0.035 Uiso 1 1 calc R U . . .
C62 C 0.44933(17) 0.46871(12) 0.3251(2) 0.0249(7) Uani 1 1 d . . . . .
C43 C 0.15200(19) 0.54130(12) 0.4880(2) 0.0312(7) Uani 1 1 d . . . . .
H43 H 0.1779 0.5682 0.4638 0.037 Uiso 1 1 calc R U . . .
C56 C 0.30113(19) 0.52695(12) 0.7231(2) 0.0325(7) Uani 1 1 d . . . . .
H56A H 0.3384 0.5386 0.6884 0.049 Uiso 1 1 calc R U . . .
H56B H 0.3260 0.5301 0.7908 0.049 Uiso 1 1 calc R U . . .
H56C H 0.2534 0.5485 0.7057 0.049 Uiso 1 1 calc R U . . .
C61 C 0.46931(18) 0.52045(13) 0.3250(2) 0.0295(7) Uani 1 1 d . . . . .
H61 H 0.4966 0.5334 0.2823 0.035 Uiso 1 1 calc R U . . .
C63 C 0.46606(18) 0.42793(13) 0.2611(2) 0.0286(7) Uani 1 1 d . . . . .
C52 C 0.1643(2) 0.44938(14) 0.8760(2) 0.0363(8) Uani 1 1 d . . . . .
H52 H 0.1413 0.4704 0.9144 0.044 Uiso 1 1 calc R U . . .
C45 C 0.08583(18) 0.51004(12) 0.5987(2) 0.0294(7) Uani 1 1 d . . . . .
H45 H 0.0644 0.5154 0.6505 0.035 Uiso 1 1 calc R U . . .
C44 C 0.12176(19) 0.55018(13) 0.5636(2) 0.0334(8) Uani 1 1 d . . . . .
H44 H 0.1255 0.5836 0.5914 0.040 Uiso 1 1 calc R U . . .
C51 C 0.1579(2) 0.39621(14) 0.8778(2) 0.0340(8) Uani 1 1 d . . . . .
H51 H 0.1308 0.3803 0.9181 0.041 Uiso 1 1 calc R U . . .
C33 C 0.29371(19) 0.46725(14) 0.0967(2) 0.0329(8) Uani 1 1 d . . . . .
C39 C 0.25837(19) 0.53293(13) 0.2073(2) 0.0322(8) Uani 1 1 d . . . . .
C53 C 0.20449(19) 0.47159(13) 0.8181(2) 0.0326(7) Uani 1 1 d . . . . .
H53 H 0.2100 0.5082 0.8188 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3363(2) 0.45868(16) 0.0289(2) 0.0432(9) Uani 1 1 d . . . . .
H34 H 0.3332 0.4255 0.0002 0.052 Uiso 1 1 calc R U . . .
C48 C -0.0247(2) 0.38851(16) 0.6959(3) 0.0493(10) Uani 1 1 d . . . . .
H48A H -0.0509 0.3646 0.6454 0.074 Uiso 1 1 calc R U . . .
H48B H -0.0642 0.4039 0.7237 0.074 Uiso 1 1 calc R U . . .
H48C H 0.0146 0.3695 0.7444 0.074 Uiso 1 1 calc R U . . .
C37 C 0.3421(3) 0.55611(18) 0.1054(3) 0.0598(13) Uani 1 1 d . . . . .
H37 H 0.3439 0.5902 0.1303 0.072 Uiso 1 1 calc R U . . .
C40 C 0.2535(2) 0.58953(13) 0.2322(3) 0.0419(9) Uani 1 1 d . . . . .
H40A H 0.2101 0.5945 0.2614 0.063 Uiso 1 1 calc R U . . .
H40B H 0.2438 0.6106 0.1749 0.063 Uiso 1 1 calc R U . . .
H40C H 0.3035 0.6002 0.2763 0.063 Uiso 1 1 calc R U . . .
C64 C 0.5271(2) 0.40523(17) 0.1451(3) 0.0528(11) Uani 1 1 d . . . . .
H64A H 0.5557 0.3767 0.1834 0.079 Uiso 1 1 calc R U . . .
H64B H 0.5601 0.4202 0.1078 0.079 Uiso 1 1 calc R U . . .
H64C H 0.4778 0.3921 0.1029 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3844(3) 0.5452(2) 0.0413(3) 0.0739(16) Uani 1 1 d . . . . .
H36 H 0.4155 0.5715 0.0236 0.089 Uiso 1 1 calc R U . . .
C35 C 0.3818(3) 0.49619(19) 0.0028(3) 0.0572(12) Uani 1 1 d . . . . .
H35 H 0.4110 0.4885 -0.0410 0.069 Uiso 1 1 calc R U . . .
C65 C -0.0588(3) 0.44065(17) -0.0384(3) 0.0694(15) Uani 1 1 d . . . . .
H65A H -0.0856 0.4563 0.0051 0.104 Uiso 1 1 calc R U . . .
H65B H -0.0979 0.4328 -0.0981 0.104 Uiso 1 1 calc R U . . .
H65C H -0.0194 0.4649 -0.0497 0.104 Uiso 1 1 calc R U . . .
Cl5 Cl 0.28417(11) 0.67827(8) 0.62704(15) 0.1238(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O13 1.942(2) . ?
Co1 N10 2.027(2) . ?
Co1 O14 2.052(2) . ?
Co1 N6 2.065(2) . ?
Co1 O6 2.107(2) . ?
Co2 O1 1.950(2) . ?
Co2 N1 2.053(2) . ?
Co2 O2 2.056(2) . ?
Co2 N12 2.079(2) . ?
Co2 O14 2.111(2) . ?
Co2 O15 2.380(2) . ?
Co3 O9 1.942(2) . ?
Co3 N7 2.037(3) . ?
Co3 O10 2.070(2) . ?
Co3 N3 2.084(3) . ?
Co3 O2 2.098(2) . ?
Co4 O5 1.935(2) . ?
Co4 N4 2.035(2) . ?
Co4 O6 2.047(2) . ?
Co4 N9 2.096(3) . ?
Co4 O10 2.116(2) . ?
O6 C23 1.309(3) . ?
O2 C8 1.310(3) . ?
O1 C1 1.309(4) . ?
O7 C29 1.214(4) . ?
O8 C29 1.321(4) . ?
O8 C30 1.445(4) . ?
O5 C15 1.302(4) . ?
O3 C14 1.215(4) . ?
O4 C14 1.315(4) . ?
O4 C65 1.454(5) . ?
N1 C6 1.303(4) . ?
N1 N2 1.408(3) . ?
N4 C21 1.306(4) . ?
N4 N5 1.408(4) . ?
N3 C13 1.339(4) . ?
N3 C9 1.342(4) . ?
N6 C24 1.325(4) . ?
N6 C28 1.337(4) . ?
N2 C8 1.293(4) . ?
N5 C23 1.297(4) . ?
C24 C25 1.406(4) . ?
C24 C23 1.487(4) . ?
C9 C10 1.389(4) . ?
C9 C8 1.485(4) . ?
C1 C2 1.416(5) . ?
C1 C5 1.439(5) . ?
C29 C28 1.503(4) . ?
C6 C5 1.457(4) . ?
C6 C7 1.497(4) . ?
C25 C26 1.371(4) . ?
C28 C27 1.377(4) . ?
C20 C15 1.418(5) . ?
C20 C19 1.431(4) . ?
C20 C21 1.463(5) . ?
C27 C26 1.381(5) . ?
C12 C13 1.376(4) . ?
C12 C11 1.383(5) . ?
C11 C10 1.377(4) . ?
C2 C3 1.375(5) . ?
C14 C13 1.493(5) . ?
C21 C22 1.490(5) . ?
C5 C4 1.414(4) . ?
C19 C18 1.371(5) . ?
C4 C31 1.372(5) . ?
C15 C16 1.413(5) . ?
C16 C17 1.374(5) . ?
C18 C17 1.358(6) . ?
C3 C31 1.371(5) . ?
C32 Cl5 1.697(5) . ?
C32 Cl2 1.743(5) . ?
C32 Cl1 1.771(5) . ?
O10 C41 1.304(4) . ?
O14 C57 1.301(4) . ?
O11 C47 1.217(4) . ?
O15 C63 1.210(4) . ?
O13 C49 1.319(4) . ?
O16 C63 1.321(4) . ?
O16 C64 1.453(4) . ?
O9 C33 1.307(4) . ?
O12 C47 1.314(4) . ?
O12 C48 1.434(4) . ?
N12 C62 1.329(4) . ?
N12 C58 1.343(4) . ?
N10 C55 1.297(4) . ?
N10 N11 1.410(3) . ?
N9 C42 1.332(4) . ?
N9 C46 1.335(4) . ?
N11 C57 1.296(4) . ?
N7 C39 1.319(4) . ?
N7 N8 1.384(4) . ?
N8 C41 1.305(4) . ?
C58 C59 1.397(4) . ?
C58 C57 1.476(4) . ?
C50 C51 1.370(5) . ?
C50 C49 1.417(5) . ?
C41 C42 1.478(5) . ?
C49 C54 1.420(4) . ?
C55 C54 1.469(4) . ?
C55 C56 1.503(4) . ?
C47 C46 1.486(5) . ?
C42 C43 1.394(4) . ?
C59 C60 1.374(4) . ?
C54 C53 1.404(4) . ?
C38 C33 1.419(5) . ?
C38 C37 1.427(5) . ?
C38 C39 1.445(5) . ?
C46 C45 1.377(4) . ?
C60 C61 1.380(5) . ?
C62 C61 1.381(4) . ?
C62 C63 1.496(4) . ?
C43 C44 1.379(5) . ?
C52 C53 1.373(5) . ?
C52 C51 1.378(5) . ?
C45 C44 1.384(5) . ?
C33 C34 1.419(5) . ?
C39 C40 1.514(5) . ?
C34 C35 1.374(5) . ?
C37 C36 1.381(6) . ?
C36 C35 1.383(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
O13 Co1 N10 90.61(10) . . ?
O13 Co1 O14 168.27(9) . . ?
N10 Co1 O14 79.05(9) . . ?
O13 Co1 N6 88.30(9) . . ?
N10 Co1 N6 167.93(10) . . ?
O14 Co1 N6 100.65(9) . . ?
O13 Co1 O6 98.63(9) . . ?
N10 Co1 O6 114.52(9) . . ?
O14 Co1 O6 90.77(8) . . ?
N6 Co1 O6 77.51(9) . . ?
O1 Co2 N1 89.08(9) . . ?
O1 Co2 O2 161.17(9) . . ?
N1 Co2 O2 78.58(9) . . ?
O1 Co2 N12 93.39(9) . . ?
N1 Co2 N12 172.19(10) . . ?
O2 Co2 N12 97.12(8) . . ?
O1 Co2 O14 104.36(9) . . ?
N1 Co2 O14 110.36(9) . . ?
O2 Co2 O14 93.33(8) . . ?
N12 Co2 O14 76.20(9) . . ?
O1 Co2 O15 84.56(9) . . ?
N1 Co2 O15 100.79(9) . . ?
O2 Co2 O15 83.87(8) . . ?
N12 Co2 O15 72.11(9) . . ?
O14 Co2 O15 147.54(8) . . ?
O9 Co3 N7 89.94(10) . . ?
O9 Co3 O10 167.90(9) . . ?
N7 Co3 O10 77.98(9) . . ?
O9 Co3 N3 96.86(10) . . ?
N7 Co3 N3 162.33(10) . . ?
O10 Co3 N3 94.95(9) . . ?
O9 Co3 O2 97.23(9) . . ?
N7 Co3 O2 117.82(9) . . ?
O10 Co3 O2 87.89(8) . . ?
N3 Co3 O2 77.59(9) . . ?
O5 Co4 N4 89.33(10) . . ?
O5 Co4 O6 167.91(9) . . ?
N4 Co4 O6 78.58(9) . . ?
O5 Co4 N9 94.20(9) . . ?
N4 Co4 N9 161.51(11) . . ?
O6 Co4 N9 97.20(9) . . ?
O5 Co4 O10 93.10(10) . . ?
N4 Co4 O10 120.61(9) . . ?
O6 Co4 O10 93.32(8) . . ?
N9 Co4 O10 77.36(9) . . ?
C23 O6 Co4 109.77(18) . . ?
C23 O6 Co1 114.42(18) . . ?
Co4 O6 Co1 135.20(10) . . ?
C8 O2 Co2 109.57(17) . . ?
C8 O2 Co3 115.57(17) . . ?
Co2 O2 Co3 134.84(10) . . ?
C1 O1 Co2 128.4(2) . . ?
C29 O8 C30 115.5(3) . . ?
C15 O5 Co4 128.8(2) . . ?
C14 O4 C65 116.5(3) . . ?
C6 N1 N2 115.2(2) . . ?
C6 N1 Co2 130.6(2) . . ?
N2 N1 Co2 113.74(17) . . ?
C21 N4 N5 115.1(3) . . ?
C21 N4 Co4 130.0(2) . . ?
N5 N4 Co4 114.33(18) . . ?
C13 N3 C9 119.0(3) . . ?
C13 N3 Co3 124.8(2) . . ?
C9 N3 Co3 116.10(19) . . ?
C24 N6 C28 119.3(3) . . ?
C24 N6 Co1 115.77(19) . . ?
C28 N6 Co1 123.6(2) . . ?
C8 N2 N1 111.1(2) . . ?
C23 N5 N4 110.5(2) . . ?
N6 C24 C25 121.3(3) . . ?
N6 C24 C23 114.5(3) . . ?
C25 C24 C23 124.2(3) . . ?
N5 C23 O6 126.6(3) . . ?
N5 C23 C24 117.3(3) . . ?
O6 C23 C24 116.1(3) . . ?
N3 C9 C10 121.7(3) . . ?
N3 C9 C8 114.2(3) . . ?
C10 C9 C8 124.0(3) . . ?
O1 C1 C2 116.8(3) . . ?
O1 C1 C5 125.1(3) . . ?
C2 C1 C5 118.1(3) . . ?
N2 C8 O2 126.9(3) . . ?
N2 C8 C9 116.5(3) . . ?
O2 C8 C9 116.5(3) . . ?
O7 C29 O8 125.7(3) . . ?
O7 C29 C28 122.7(3) . . ?
O8 C29 C28 111.6(3) . . ?
N1 C6 C5 119.7(3) . . ?
N1 C6 C7 120.6(3) . . ?
C5 C6 C7 119.7(3) . . ?
C26 C25 C24 118.8(3) . . ?
N6 C28 C27 122.8(3) . . ?
N6 C28 C29 112.8(3) . . ?
C27 C28 C29 124.5(3) . . ?
C15 C20 C19 117.5(3) . . ?
C15 C20 C21 124.3(3) . . ?
C19 C20 C21 118.1(3) . . ?
C28 C27 C26 118.2(3) . . ?
C13 C12 C11 118.3(3) . . ?
C10 C11 C12 119.8(3) . . ?
C3 C2 C1 122.2(3) . . ?
O3 C14 O4 125.4(3) . . ?
O3 C14 C13 122.1(3) . . ?
O4 C14 C13 112.5(3) . . ?
N4 C21 C20 119.9(3) . . ?
N4 C21 C22 120.1(3) . . ?
C20 C21 C22 120.0(3) . . ?
C11 C10 C9 118.6(3) . . ?
C4 C5 C1 116.5(3) . . ?
C4 C5 C6 118.5(3) . . ?
C1 C5 C6 124.9(3) . . ?
C25 C26 C27 119.6(3) . . ?
C18 C19 C20 122.4(4) . . ?
N3 C13 C12 122.5(3) . . ?
N3 C13 C14 113.6(3) . . ?
C12 C13 C14 123.9(3) . . ?
C31 C4 C5 123.4(3) . . ?
O5 C15 C16 117.2(3) . . ?
O5 C15 C20 125.5(3) . . ?
C16 C15 C20 117.2(3) . . ?
C17 C16 C15 123.1(4) . . ?
C17 C18 C19 119.9(4) . . ?
C18 C17 C16 119.8(4) . . ?
C31 C3 C2 120.1(3) . . ?
C3 C31 C4 119.6(3) . . ?
Cl5 C32 Cl2 113.0(3) . . ?
Cl5 C32 Cl1 112.8(3) . . ?
Cl2 C32 Cl1 109.6(3) . . ?
C41 O10 Co3 109.3(2) . . ?
C41 O10 Co4 114.7(2) . . ?
Co3 O10 Co4 135.43(10) . . ?
C57 O14 Co1 109.37(18) . . ?
C57 O14 Co2 116.66(18) . . ?
Co1 O14 Co2 133.90(10) . . ?
C63 O15 Co2 110.3(2) . . ?
C49 O13 Co1 127.5(2) . . ?
C63 O16 C64 114.0(3) . . ?
C33 O9 Co3 128.3(2) . . ?
C47 O12 C48 117.7(3) . . ?
C62 N12 C58 120.0(3) . . ?
C62 N12 Co2 122.4(2) . . ?
C58 N12 Co2 117.4(2) . . ?
C55 N10 N11 116.3(2) . . ?
C55 N10 Co1 129.2(2) . . ?
N11 N10 Co1 113.75(18) . . ?
C42 N9 C46 119.5(3) . . ?
C42 N9 Co4 115.5(2) . . ?
C46 N9 Co4 125.0(2) . . ?
C57 N11 N10 111.1(2) . . ?
C39 N7 N8 115.4(3) . . ?
C39 N7 Co3 128.9(2) . . ?
N8 N7 Co3 115.26(19) . . ?
C41 N8 N7 110.7(3) . . ?
N12 C58 C59 120.4(3) . . ?
N12 C58 C57 113.6(2) . . ?
C59 C58 C57 126.0(3) . . ?
N11 C57 O14 126.7(3) . . ?
N11 C57 C58 117.3(3) . . ?
O14 C57 C58 116.0(3) . . ?
C51 C50 C49 122.1(3) . . ?
O10 C41 N8 126.5(3) . . ?
O10 C41 C42 116.9(3) . . ?
N8 C41 C42 116.6(3) . . ?
O13 C49 C50 116.9(3) . . ?
O13 C49 C54 125.2(3) . . ?
C50 C49 C54 117.9(3) . . ?
N10 C55 C54 120.5(3) . . ?
N10 C55 C56 121.1(3) . . ?
C54 C55 C56 118.4(3) . . ?
O11 C47 O12 125.7(3) . . ?
O11 C47 C46 122.8(3) . . ?
O12 C47 C46 111.5(3) . . ?
N9 C42 C43 121.6(3) . . ?
N9 C42 C41 115.0(3) . . ?
C43 C42 C41 123.4(3) . . ?
C60 C59 C58 119.1(3) . . ?
C53 C54 C49 117.5(3) . . ?
C53 C54 C55 117.8(3) . . ?
C49 C54 C55 124.6(3) . . ?
C33 C38 C37 117.8(3) . . ?
C33 C38 C39 125.4(3) . . ?
C37 C38 C39 116.7(3) . . ?
N9 C46 C45 122.4(3) . . ?
N9 C46 C47 114.9(3) . . ?
C45 C46 C47 122.7(3) . . ?
C59 C60 C61 119.9(3) . . ?
N12 C62 C61 122.5(3) . . ?
N12 C62 C63 111.6(3) . . ?
C61 C62 C63 125.9(3) . . ?
C44 C43 C42 118.6(3) . . ?
C60 C61 C62 118.1(3) . . ?
O15 C63 O16 124.6(3) . . ?
O15 C63 C62 122.0(3) . . ?
O16 C63 C62 113.5(3) . . ?
C53 C52 C51 119.0(3) . . ?
C46 C45 C44 118.4(3) . . ?
C43 C44 C45 119.5(3) . . ?
C50 C51 C52 120.1(3) . . ?
O9 C33 C38 125.1(3) . . ?
O9 C33 C34 117.1(3) . . ?
C38 C33 C34 117.8(3) . . ?
N7 C39 C38 120.3(3) . . ?
N7 C39 C40 119.3(3) . . ?
C38 C39 C40 120.4(3) . . ?
C52 C53 C54 123.2(3) . . ?
C35 C34 C33 123.0(4) . . ?
C36 C37 C38 121.9(4) . . ?
C37 C36 C35 120.2(4) . . ?
C34 C35 C36 119.1(4) . . ?

_refine_diff_density_max         1.646
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.095

