# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_MC_NiII_L1
_database_code_depnum_ccdc_archive 'CCDC 1562608'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H47 N7 Ni O5, 2(Cl O4), 2(C H3 O H), H2 O'
_chemical_formula_sum            'C42 H57 Cl2 N7 Ni O16'
_chemical_formula_weight         1045.55

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   13.4733(8)
_cell_length_b                   18.3502(10)
_cell_length_c                   19.0508(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4710.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3846
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      17.22

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.603
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37485
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.541
_diffrn_reflns_theta_max         20.725
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.539
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.539
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.527
_reflns_number_total             4883
_reflns_number_gt                3823
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.512

_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       'BRUKER APEX 2'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SXHELXTL'
_computing_publication_material  'Bruker SXHELXTL'

_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)+(0.1295P)²+10.7435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1353 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.025(14)
_chemical_absolute_configuration 
;
The Model has Chirality at N2 centre is R 
The Model has Chirality at N4 centre is S 
;
_refine_ls_number_reflns         4883
_refine_ls_number_parameters     615
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2168
_refine_ls_wR_factor_gt          0.1962
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.032
_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
Ni1 Ni 1.06209(14) 0.39821(10) 0.15347(11) 0.0541(7) Uani 1 1 d . . . . .
C25 C 0.6928(11) 0.2648(8) 0.2066(9) 0.050(4) Uani 1 1 d . . . . .
C22 C 0.8807(10) 0.2464(7) 0.1493(8) 0.038(3) Uani 1 1 d . . . . .
C29 C 0.4383(14) 0.3133(8) 0.2567(12) 0.062(4) Uani 1 1 d . . . . .
C27 C 0.8051(12) 0.2740(8) 0.1087(8) 0.051(4) Uani 1 1 d . . . . .
H27 H 0.8171 0.2870 0.0623 0.061 Uiso 1 1 calc R U . . .
C23 C 0.8614(11) 0.2273(8) 0.2183(9) 0.052(4) Uani 1 1 d . . . . .
H23 H 0.9125 0.2083 0.2455 0.063 Uiso 1 1 calc R U . . .
C7 C 0.4195(12) 0.6089(10) 0.3377(11) 0.081(6) Uani 1 1 d . . . . .
H7A H 0.4001 0.6159 0.2891 0.097 Uiso 1 1 calc R U . . .
H7B H 0.3973 0.6513 0.3637 0.097 Uiso 1 1 calc R U . . .
C24 C 0.7705(11) 0.2355(7) 0.2472(8) 0.045(4) Uani 1 1 d . . . . .
H24 H 0.7593 0.2218 0.2935 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6841(12) 0.6058(10) 0.3984(8) 0.064(5) Uani 1 1 d . . . . .
H9A H 0.7140 0.6415 0.4294 0.077 Uiso 1 1 calc R U . . .
H9B H 0.7023 0.5576 0.4148 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5691(13) 0.6144(7) 0.3990(11) 0.056(4) Uani 1 1 d . . . . .
C28 C 0.5198(11) 0.2981(9) 0.2053(9) 0.056(4) Uani 1 1 d . . . . .
H28A H 0.4986 0.2613 0.1720 0.067 Uiso 1 1 calc R U . . .
H28B H 0.5359 0.3421 0.1795 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9498(15) 0.5883(8) 0.2321(10) 0.065(5) Uani 1 1 d . . . . .
H14 H 0.9741 0.5972 0.1873 0.078 Uiso 1 1 calc R U . . .
C21 C 0.9820(11) 0.2336(9) 0.1206(8) 0.054(4) Uani 1 1 d . . . . .
H21A H 1.0222 0.2120 0.1574 0.065 Uiso 1 1 calc R U . . .
H21B H 0.9769 0.1981 0.0831 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4022(11) 0.4726(9) 0.3564(9) 0.058(4) Uani 1 1 d . . . . .
H5 H 0.4607 0.4660 0.3312 0.070 Uiso 1 1 calc R U . . .
C12 C 0.9725(15) 0.5389(10) 0.3423(12) 0.077(5) Uani 1 1 d . . . . .
H12 H 1.0119 0.5129 0.3735 0.093 Uiso 1 1 calc R U . . .
C10 C 0.8200(15) 0.5948(10) 0.3178(10) 0.065(5) Uani 1 1 d . . . . .
C26 C 0.7083(11) 0.2826(7) 0.1379(9) 0.048(4) Uani 1 1 d . . . . .
H26 H 0.6564 0.3001 0.1104 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8539(16) 0.6109(9) 0.2518(10) 0.075(5) Uani 1 1 d . . . . .
H15 H 0.8140 0.6364 0.2204 0.090 Uiso 1 1 calc R U . . .
C13 C 1.0067(16) 0.5524(10) 0.2816(11) 0.072(6) Uani 1 1 d . . . . .
C11 C 0.8800(15) 0.5610(10) 0.3642(10) 0.070(5) Uani 1 1 d . . . . .
H11 H 0.8592 0.5527 0.4100 0.084 Uiso 1 1 calc R U . . .
C20 C 1.1363(12) 0.2746(9) 0.0668(10) 0.065(5) Uani 1 1 d . . . . .
H20A H 1.1622 0.2374 0.0980 0.078 Uiso 1 1 calc R U . . .
H20B H 1.1289 0.2531 0.0206 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3646(13) 0.5415(10) 0.3664(10) 0.069(5) Uani 1 1 d . . . . .
C19 C 1.2065(16) 0.3339(12) 0.0628(12) 0.091(6) Uani 1 1 d . . . . .
H19A H 1.1885 0.3660 0.0245 0.109 Uiso 1 1 calc R U . . .
H19B H 1.2722 0.3145 0.0533 0.109 Uiso 1 1 calc R U . . .
C17 C 1.2368(14) 0.4895(11) 0.1890(12) 0.088(6) Uani 1 1 d . . . . .
H17A H 1.2625 0.4654 0.2305 0.106 Uiso 1 1 calc R U . . .
H17B H 1.2670 0.5374 0.1858 0.106 Uiso 1 1 calc R U . . .
C4 C 0.3532(12) 0.4134(11) 0.3840(10) 0.072(5) Uani 1 1 d . . . . .
C30 C 0.3932(14) 0.3346(10) 0.3771(11) 0.079(6) Uani 1 1 d . . . . .
H30A H 0.4243 0.3209 0.4211 0.094 Uiso 1 1 calc R U . . .
H30B H 0.3375 0.3020 0.3697 0.094 Uiso 1 1 calc R U . . .
C18 C 1.2624(14) 0.4455(11) 0.1246(10) 0.079(6) Uani 1 1 d . . . . .
H18A H 1.2429 0.4718 0.0826 0.095 Uiso 1 1 calc R U . . .
H18B H 1.3333 0.4369 0.1226 0.095 Uiso 1 1 calc R U . . .
C16 C 1.1117(15) 0.5262(12) 0.2618(11) 0.087(6) Uani 1 1 d . . . . .
H16A H 1.1562 0.5673 0.2679 0.104 Uiso 1 1 calc R U . . .
H16B H 1.1310 0.4897 0.2960 0.104 Uiso 1 1 calc R U . . .
C3 C 0.2592(12) 0.4259(12) 0.4185(9) 0.074(6) Uani 1 1 d . . . . .
H3 H 0.2215 0.3866 0.4338 0.089 Uiso 1 1 calc R U . . .
C1 C 0.2773(14) 0.5524(13) 0.4009(10) 0.082(6) Uani 1 1 d . . . . .
H1 H 0.2528 0.5995 0.4056 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2254(16) 0.4958(14) 0.4287(11) 0.087(6) Uani 1 1 d . . . . .
H2 H 0.1678 0.5042 0.4543 0.105 Uiso 1 1 calc R U . . .
C37 C 0.9318(15) 0.3474(8) 0.3468(10) 0.064(4) Uani 1 1 d . . . . .
H37 H 0.8710 0.3595 0.3668 0.076 Uiso 1 1 calc R U . . .
C31 C 0.8861(11) 0.4075(7) 0.2306(9) 0.045(4) Uani 1 1 d . . . . .
C35 C 0.8548(14) 0.4580(9) 0.1242(10) 0.066(5) Uani 1 1 d . . . . .
H35 H 0.8774 0.4679 0.0790 0.079 Uiso 1 1 calc R U . . .
C38 C 0.9981(13) 0.3087(10) 0.3846(9) 0.059(5) Uani 1 1 d . . . . .
H38 H 0.9828 0.2955 0.4304 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7250(14) 0.4570(9) 0.2098(10) 0.062(5) Uani 1 1 d . . . . .
H33 H 0.6601 0.4671 0.2234 0.074 Uiso 1 1 calc R U . . .
C39 C 1.0915(14) 0.2876(9) 0.3552(11) 0.074(6) Uani 1 1 d . . . . .
H39 H 1.1370 0.2591 0.3796 0.089 Uiso 1 1 calc R U . . .
C32 C 0.7863(13) 0.4237(8) 0.2544(11) 0.067(5) Uani 1 1 d . . . . .
H32 H 0.7657 0.4112 0.2994 0.081 Uiso 1 1 calc R U . . .
C40 C 1.1089(14) 0.3125(10) 0.2887(10) 0.062(5) Uani 1 1 d . . . . .
H40 H 1.1698 0.3015 0.2682 0.074 Uiso 1 1 calc R U . . .
C36 C 0.9515(14) 0.3686(8) 0.2813(9) 0.061(5) Uani 1 1 d . . . . .
C34 C 0.7584(14) 0.4771(10) 0.1414(13) 0.083(7) Uani 1 1 d . . . . .
H34 H 0.7175 0.5018 0.1100 0.100 Uiso 1 1 calc R U . . .
N5 N 0.5245(10) 0.6063(7) 0.3408(7) 0.056(3) Uani 1 1 d . . . . .
H5A H 0.5583 0.5991 0.3031 0.067 Uiso 1 1 calc R U . . .
N7 N 1.0455(10) 0.3506(7) 0.2521(7) 0.054(3) Uani 1 1 d . . . . .
N1 N 0.4626(10) 0.3243(7) 0.3220(9) 0.064(4) Uani 1 1 d . . . . .
H1A H 0.5247 0.3253 0.3325 0.077 Uiso 1 1 calc R U . . .
N6 N 0.9173(9) 0.4259(7) 0.1695(8) 0.054(4) Uani 1 1 d . . . . .
N4 N 1.1303(11) 0.4967(8) 0.1944(9) 0.079(5) Uani 1 1 d . . . . .
H4 H 1.1123 0.5353 0.1612 0.094 Uiso 1 1 calc R U . . .
N2 N 1.0355(8) 0.2986(6) 0.0930(6) 0.047(3) Uani 1 1 d . . . . .
H2A H 0.9986 0.3139 0.0513 0.056 Uiso 1 1 calc R U . . .
N3 N 1.2085(9) 0.3754(8) 0.1289(7) 0.062(4) Uani 1 1 d . . . . .
H3A H 1.2377 0.3453 0.1660 0.074 Uiso 1 1 calc R U . . .
O2 O 0.6044(7) 0.2733(6) 0.2424(6) 0.058(3) Uani 1 1 d . . . . .
O3 O 0.7187(9) 0.6161(6) 0.3292(6) 0.064(3) Uani 1 1 d . . . . .
O1 O 0.3493(9) 0.3160(7) 0.2340(7) 0.080(4) Uani 1 1 d . . . . .
O4 O 0.5325(9) 0.6249(6) 0.4571(6) 0.070(3) Uani 1 1 d . . . . .
O5 O 1.0615(9) 0.4559(6) 0.0546(6) 0.075(3) Uani 1 1 d . . . . .
H5B H 1.0226 0.4959 0.0554 0.112 Uiso 1 1 d R U . . .
H5C H 1.0387 0.4278 0.0194 0.112 Uiso 1 1 d R U . . .
Cl1 Cl 0.5243(4) 0.4410(5) 0.0437(3) 0.110(2) Uani 1 1 d . . . . .
O6 O 0.5163(10) 0.4531(9) 0.1180(7) 0.101(5) Uani 1 1 d . . . . .
O7 O 0.454(2) 0.4006(15) 0.0180(13) 0.235(15) Uani 1 1 d . . . . .
O8 O 0.6145(12) 0.4025(10) 0.0271(8) 0.127(6) Uani 1 1 d . . . . .
Cl2 Cl 0.3386(4) 0.8612(4) 0.0293(3) 0.1001(18) Uani 1 1 d . . . . .
O15 O 0.5476(12) 0.5959(10) 0.1885(8) 0.114(5) Uani 1 1 d . U . . .
O13 O 0.5201(16) 0.5077(12) 0.0069(10) 0.160(8) Uani 1 1 d . . . . .
C42 C 0.584(3) 0.6380(16) 0.1427(16) 0.190(17) Uani 1 1 d . U . . .
H42A H 0.5514 0.6305 0.0985 0.285 Uiso 1 1 d R U . . .
H42B H 0.6536 0.6278 0.1377 0.285 Uiso 1 1 d R U . . .
H42C H 0.5753 0.6875 0.1574 0.285 Uiso 1 1 d R U . . .
O0AA O 0.0801(11) 0.6043(7) 0.0680(7) 0.101(4) Uani 1 1 d . . . . .
H0AD H 0.1259 0.6251 0.0913 0.151 Uiso 1 1 d R U . . .
H0AE H 0.0491 0.6358 0.0438 0.151 Uiso 1 1 d R U . . .
O1AA O 0.3353(15) 0.8364(17) 0.0976(10) 0.202(12) Uani 1 1 d . . . . .
O2AA O 0.2526(16) 0.8185(17) 0.0091(14) 0.217(13) Uani 1 1 d . . . . .
O3AA O 0.358(4) 0.9310(16) 0.016(2) 0.35(2) Uani 1 1 d . U . . .
O4AA O 0.4186(18) 0.8200(17) -0.0005(15) 0.220(13) Uani 1 1 d . U . . .
O5AA O 0.238(3) 0.6784(15) 0.0702(13) 0.258(18) Uani 1 1 d . . . . .
C0AA C 0.349(3) 0.6530(19) 0.073(2) 0.195(17) Uani 1 1 d . . . . .
H0AA H 0.3778 0.6569 0.0276 0.293 Uiso 1 1 calc R U . . .
H0AB H 0.3515 0.6033 0.0888 0.293 Uiso 1 1 calc R U . . .
H0AC H 0.3845 0.6833 0.1057 0.293 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N6 2.039(13) . ?
Ni1 N3 2.070(13) . ?
Ni1 N7 2.085(13) . ?
Ni1 O5 2.161(11) . ?
Ni1 N4 2.172(14) . ?
Ni1 N2 2.190(11) . ?
C25 C26 1.36(2) . ?
C25 O2 1.382(18) . ?
C25 C24 1.41(2) . ?
C22 C27 1.37(2) . ?
C22 C23 1.39(2) . ?
C22 C21 1.49(2) . ?
C29 O1 1.28(2) . ?
C29 N1 1.30(2) . ?
C29 C28 1.50(2) . ?
C27 C26 1.43(2) . ?
C27 H27 0.9300 . ?
C23 C24 1.35(2) . ?
C23 H23 0.9300 . ?
C7 N5 1.42(2) . ?
C7 C6 1.54(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C24 H24 0.9300 . ?
C9 O3 1.411(18) . ?
C9 C8 1.56(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 O4 1.227(18) . ?
C8 N5 1.27(2) . ?
C28 O2 1.416(18) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C14 C13 1.38(2) . ?
C14 C15 1.41(2) . ?
C14 H14 0.9300 . ?
C21 N2 1.489(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C5 C6 1.38(2) . ?
C5 C4 1.38(2) . ?
C5 H5 0.9300 . ?
C12 C13 1.27(3) . ?
C12 C11 1.37(3) . ?
C12 H12 0.9300 . ?
C10 C11 1.35(2) . ?
C10 C15 1.37(2) . ?
C10 O3 1.44(2) . ?
C26 H26 0.9300 . ?
C15 H15 0.9300 . ?
C13 C16 1.54(3) . ?
C11 H11 0.9300 . ?
C20 C19 1.44(2) . ?
C20 N2 1.511(19) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C6 C1 1.36(2) . ?
C19 N3 1.47(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 N4 1.45(2) . ?
C17 C18 1.51(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C4 C3 1.44(2) . ?
C4 C30 1.55(3) . ?
C30 N1 1.42(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C18 N3 1.48(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16 N4 1.42(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C3 C2 1.37(3) . ?
C3 H3 0.9300 . ?
C1 C2 1.36(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C37 C36 1.33(2) . ?
C37 C38 1.35(2) . ?
C37 H37 0.9300 . ?
C31 N6 1.282(19) . ?
C31 C32 1.45(2) . ?
C31 C36 1.49(2) . ?
C35 N6 1.34(2) . ?
C35 C34 1.38(2) . ?
C35 H35 0.9300 . ?
C38 C39 1.43(2) . ?
C38 H38 0.9300 . ?
C33 C32 1.33(2) . ?
C33 C34 1.43(3) . ?
C33 H33 0.9300 . ?
C39 C40 1.37(2) . ?
C39 H39 0.9300 . ?
C32 H32 0.9300 . ?
C40 N7 1.31(2) . ?
C40 H40 0.9300 . ?
C36 N7 1.42(2) . ?
C34 H34 0.9300 . ?
N5 H5A 0.8600 . ?
N1 H1A 0.8600 . ?
N4 H4 0.9800 . ?
N2 H2A 0.9800 . ?
N3 H3A 0.9800 . ?
O5 H5B 0.9024 . ?
O5 H5C 0.8990 . ?
Cl1 O7 1.29(2) . ?
Cl1 O13 1.412(18) . ?
Cl1 O8 1.440(16) . ?
Cl1 O6 1.436(14) . ?
Cl2 O3AA 1.33(3) . ?
Cl2 O1AA 1.379(18) . ?
Cl2 O4AA 1.43(2) . ?
Cl2 O2AA 1.450(19) . ?
O15 C42 1.26(3) . ?
C42 H42A 0.9604 . ?
C42 H42B 0.9601 . ?
C42 H42C 0.9594 . ?
O0AA H0AD 0.8501 . ?
O0AA H0AE 0.8504 . ?
O5AA C0AA 1.57(4) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ni1 N3 174.8(6) . . ?
N6 Ni1 N7 82.3(6) . . ?
N3 Ni1 N7 102.8(6) . . ?
N6 Ni1 O5 90.3(6) . . ?
N3 Ni1 O5 84.6(5) . . ?
N7 Ni1 O5 172.3(5) . . ?
N6 Ni1 N4 98.2(5) . . ?
N3 Ni1 N4 81.2(6) . . ?
N7 Ni1 N4 94.0(6) . . ?
O5 Ni1 N4 84.7(6) . . ?
N6 Ni1 N2 97.5(4) . . ?
N3 Ni1 N2 82.4(5) . . ?
N7 Ni1 N2 96.1(5) . . ?
O5 Ni1 N2 87.1(4) . . ?
N4 Ni1 N2 162.3(6) . . ?
C26 C25 O2 125.4(15) . . ?
C26 C25 C24 120.3(14) . . ?
O2 C25 C24 114.3(15) . . ?
C27 C22 C23 119.2(14) . . ?
C27 C22 C21 122.1(15) . . ?
C23 C22 C21 118.6(13) . . ?
O1 C29 N1 123.6(17) . . ?
O1 C29 C28 118.3(18) . . ?
N1 C29 C28 118.0(16) . . ?
C22 C27 C26 120.0(15) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C24 C23 C22 121.9(15) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
N5 C7 C6 115.9(14) . . ?
N5 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
N5 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C23 C24 C25 119.5(15) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
O3 C9 C8 108.8(14) . . ?
O3 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O4 C8 N5 128.0(16) . . ?
O4 C8 C9 115.0(16) . . ?
N5 C8 C9 116.9(15) . . ?
O2 C28 C29 108.9(14) . . ?
O2 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
O2 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C13 C14 C15 117.9(17) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
N2 C21 C22 116.5(12) . . ?
N2 C21 H21A 108.2 . . ?
C22 C21 H21A 108.2 . . ?
N2 C21 H21B 108.2 . . ?
C22 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C6 C5 C4 119.8(16) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C13 C12 C11 123(2) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C11 C10 C15 120.1(19) . . ?
C11 C10 O3 126.6(16) . . ?
C15 C10 O3 113.3(19) . . ?
C25 C26 C27 119.1(14) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C10 C15 C14 119.1(19) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C12 C13 C14 121(2) . . ?
C12 C13 C16 120(2) . . ?
C14 C13 C16 119.4(19) . . ?
C10 C11 C12 118.7(19) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C19 C20 N2 112.8(14) . . ?
C19 C20 H20A 109.0 . . ?
N2 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
N2 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C1 C6 C5 121.3(19) . . ?
C1 C6 C7 117.9(17) . . ?
C5 C6 C7 120.8(16) . . ?
C20 C19 N3 110.9(16) . . ?
C20 C19 H19A 109.5 . . ?
N3 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
N4 C17 C18 109.5(15) . . ?
N4 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N4 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C5 C4 C3 118.0(17) . . ?
C5 C4 C30 122.5(15) . . ?
C3 C4 C30 119.4(18) . . ?
N1 C30 C4 114.6(16) . . ?
N1 C30 H30A 108.6 . . ?
C4 C30 H30A 108.6 . . ?
N1 C30 H30B 108.6 . . ?
C4 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
N3 C18 C17 108.0(15) . . ?
N3 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
N3 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
N4 C16 C13 120.3(18) . . ?
N4 C16 H16A 107.3 . . ?
C13 C16 H16A 107.3 . . ?
N4 C16 H16B 107.3 . . ?
C13 C16 H16B 107.3 . . ?
H16A C16 H16B 106.9 . . ?
C2 C3 C4 120.2(19) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C2 C1 C6 121(2) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C1 C2 C3 119.2(19) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C36 C37 C38 121.4(19) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
N6 C31 C32 122.2(15) . . ?
N6 C31 C36 121.4(14) . . ?
C32 C31 C36 116.3(17) . . ?
N6 C35 C34 123.2(19) . . ?
N6 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C37 C38 C39 121.1(17) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C32 C33 C34 120.3(18) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C40 C39 C38 115.0(18) . . ?
C40 C39 H39 122.5 . . ?
C38 C39 H39 122.5 . . ?
C33 C32 C31 118.0(19) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
N7 C40 C39 124.1(18) . . ?
N7 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
C37 C36 N7 118.4(17) . . ?
C37 C36 C31 129.0(18) . . ?
N7 C36 C31 112.6(15) . . ?
C35 C34 C33 116.5(19) . . ?
C35 C34 H34 121.7 . . ?
C33 C34 H34 121.7 . . ?
C8 N5 C7 120.3(15) . . ?
C8 N5 H5A 119.8 . . ?
C7 N5 H5A 119.8 . . ?
C40 N7 C36 119.9(14) . . ?
C40 N7 Ni1 129.5(12) . . ?
C36 N7 Ni1 110.5(12) . . ?
C29 N1 C30 124.2(15) . . ?
C29 N1 H1A 117.9 . . ?
C30 N1 H1A 117.9 . . ?
C31 N6 C35 119.6(15) . . ?
C31 N6 Ni1 112.6(11) . . ?
C35 N6 Ni1 127.8(13) . . ?
C16 N4 C17 106.0(16) . . ?
C16 N4 Ni1 124.7(13) . . ?
C17 N4 Ni1 108.6(11) . . ?
C16 N4 H4 105.4 . . ?
C17 N4 H4 105.4 . . ?
Ni1 N4 H4 105.4 . . ?
C21 N2 C20 108.6(11) . . ?
C21 N2 Ni1 124.2(9) . . ?
C20 N2 Ni1 105.6(8) . . ?
C21 N2 H2A 105.7 . . ?
C20 N2 H2A 105.7 . . ?
Ni1 N2 H2A 105.7 . . ?
C19 N3 C18 114.4(14) . . ?
C19 N3 Ni1 106.4(11) . . ?
C18 N3 Ni1 107.7(11) . . ?
C19 N3 H3A 109.4 . . ?
C18 N3 H3A 109.4 . . ?
Ni1 N3 H3A 109.4 . . ?
C25 O2 C28 118.9(12) . . ?
C9 O3 C10 114.7(14) . . ?
Ni1 O5 H5B 112.7 . . ?
Ni1 O5 H5C 111.8 . . ?
H5B O5 H5C 106.3 . . ?
O7 Cl1 O13 106.2(19) . . ?
O7 Cl1 O8 104.5(15) . . ?
O13 Cl1 O8 110.5(12) . . ?
O7 Cl1 O6 114.0(12) . . ?
O13 Cl1 O6 110.6(13) . . ?
O8 Cl1 O6 110.9(9) . . ?
O3AA Cl2 O1AA 120(2) . . ?
O3AA Cl2 O4AA 107(2) . . ?
O1AA Cl2 O4AA 102.9(17) . . ?
O3AA Cl2 O2AA 128(3) . . ?
O1AA Cl2 O2AA 92.7(16) . . ?
O4AA Cl2 O2AA 102.2(16) . . ?
O15 C42 H42A 109.9 . . ?
O15 C42 H42B 109.3 . . ?
H42A C42 H42B 109.4 . . ?
O15 C42 H42C 109.3 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H0AD O0AA H0AE 109.5 . . ?
O5AA C0AA H0AA 109.5 . . ?
O5AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
O5AA C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 C22 C27 C26 0(2) . . . . ?
C21 C22 C27 C26 177.5(12) . . . . ?
C27 C22 C23 C24 -1(2) . . . . ?
C21 C22 C23 C24 -178.1(13) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C26 C25 C24 C23 2(2) . . . . ?
O2 C25 C24 C23 -177.6(12) . . . . ?
O3 C9 C8 O4 -162.4(12) . . . . ?
O3 C9 C8 N5 21(2) . . . . ?
O1 C29 C28 O2 -160.5(13) . . . . ?
N1 C29 C28 O2 20.8(19) . . . . ?
C27 C22 C21 N2 60.7(18) . . . . ?
C23 C22 C21 N2 -121.9(14) . . . . ?
O2 C25 C26 C27 177.1(13) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C22 C27 C26 C25 2(2) . . . . ?
C11 C10 C15 C14 3(2) . . . . ?
O3 C10 C15 C14 -175.6(13) . . . . ?
C13 C14 C15 C10 -2(2) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C11 C12 C13 C16 179.4(16) . . . . ?
C15 C14 C13 C12 1(2) . . . . ?
C15 C14 C13 C16 179.5(15) . . . . ?
C15 C10 C11 C12 -4(3) . . . . ?
O3 C10 C11 C12 174.4(15) . . . . ?
C13 C12 C11 C10 4(3) . . . . ?
C4 C5 C6 C1 -2(3) . . . . ?
C4 C5 C6 C7 178.5(16) . . . . ?
N5 C7 C6 C1 143.9(17) . . . . ?
N5 C7 C6 C5 -37(2) . . . . ?
N2 C20 C19 N3 50(2) . . . . ?
C6 C5 C4 C3 4(3) . . . . ?
C6 C5 C4 C30 -177.7(16) . . . . ?
C5 C4 C30 N1 -21(2) . . . . ?
C3 C4 C30 N1 157.4(16) . . . . ?
N4 C17 C18 N3 -55(2) . . . . ?
C12 C13 C16 N4 139.0(19) . . . . ?
C14 C13 C16 N4 -39(3) . . . . ?
C5 C4 C3 C2 -6(3) . . . . ?
C30 C4 C3 C2 176.1(17) . . . . ?
C5 C6 C1 C2 2(3) . . . . ?
C7 C6 C1 C2 -178.9(18) . . . . ?
C6 C1 C2 C3 -3(3) . . . . ?
C4 C3 C2 C1 5(3) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C34 C33 C32 C31 -1(2) . . . . ?
N6 C31 C32 C33 2(2) . . . . ?
C36 C31 C32 C33 -178.5(13) . . . . ?
C38 C39 C40 N7 -2(2) . . . . ?
C38 C37 C36 N7 -1(2) . . . . ?
C38 C37 C36 C31 176.1(14) . . . . ?
N6 C31 C36 C37 178.1(14) . . . . ?
C32 C31 C36 C37 -1(2) . . . . ?
N6 C31 C36 N7 -4.6(19) . . . . ?
C32 C31 C36 N7 176.1(12) . . . . ?
N6 C35 C34 C33 -4(2) . . . . ?
C32 C33 C34 C35 2(2) . . . . ?
O4 C8 N5 C7 0(2) . . . . ?
C9 C8 N5 C7 176.3(15) . . . . ?
C6 C7 N5 C8 -74(2) . . . . ?
C39 C40 N7 C36 0(2) . . . . ?
C39 C40 N7 Ni1 175.8(11) . . . . ?
C37 C36 N7 C40 2(2) . . . . ?
C31 C36 N7 C40 -175.8(12) . . . . ?
C37 C36 N7 Ni1 -174.8(11) . . . . ?
C31 C36 N7 Ni1 7.6(14) . . . . ?
O1 C29 N1 C30 6(3) . . . . ?
C28 C29 N1 C30 -175.8(15) . . . . ?
C4 C30 N1 C29 -83(2) . . . . ?
C32 C31 N6 C35 -4(2) . . . . ?
C36 C31 N6 C35 177.1(12) . . . . ?
C32 C31 N6 Ni1 178.1(10) . . . . ?
C36 C31 N6 Ni1 -1.2(16) . . . . ?
C34 C35 N6 C31 4(2) . . . . ?
C34 C35 N6 Ni1 -177.5(12) . . . . ?
C13 C16 N4 C17 170.6(18) . . . . ?
C13 C16 N4 Ni1 -62(2) . . . . ?
C18 C17 N4 C16 169.4(16) . . . . ?
C18 C17 N4 Ni1 33(2) . . . . ?
C22 C21 N2 C20 179.8(13) . . . . ?
C22 C21 N2 Ni1 54.9(16) . . . . ?
C19 C20 N2 C21 -158.9(15) . . . . ?
C19 C20 N2 Ni1 -23.7(18) . . . . ?
C20 C19 N3 C18 -168.0(15) . . . . ?
C20 C19 N3 Ni1 -49.2(18) . . . . ?
C17 C18 N3 C19 166.2(16) . . . . ?
C17 C18 N3 Ni1 48.2(16) . . . . ?
C26 C25 O2 C28 4(2) . . . . ?
C24 C25 O2 C28 -176.1(12) . . . . ?
C29 C28 O2 C25 -171.8(12) . . . . ?
C8 C9 O3 C10 -167.4(12) . . . . ?
C11 C10 O3 C9 6(2) . . . . ?
C15 C10 O3 C9 -175.0(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C28 H28B O6 0.97 2.37 3.30(2) 160.6 .
C26 H26 O8 0.93 2.52 3.30(2) 141.1 .
C11 H11 O8 0.93 2.40 3.18(2) 140.5 2_665
C19 H19A O5 0.97 2.44 2.98(3) 114.1 .
C30 H30A O4AA 0.97 2.60 3.47(3) 148.9 3_645
C18 H18A O5 0.97 2.52 3.02(2) 112.3 .
C18 H18B Cl1 0.97 2.98 3.85(2) 150.0 1_655
C18 H18B O6 0.97 2.48 3.43(2) 163.7 1_655
C35 H35 O5 0.93 2.53 3.08(2) 118.2 .
C35 H35 O3AA 0.93 2.60 3.36(4) 138.4 4_565
C40 H40 O1 0.93 2.52 3.40(2) 158.8 1_655
N5 H5A O15 0.86 2.19 2.92(2) 143.4 .
N1 H1A O1AA 0.86 2.32 3.13(3) 157.8 3_645
N4 H4 O0AA 0.98 2.22 3.19(2) 167.3 1_655
N2 H2A O4 0.98 2.16 3.086(17) 157.4 2_664
N3 H3A O1 0.98 2.06 2.965(18) 153.6 1_655
O5 H5B O0AA 0.90 2.15 2.747(18) 123.1 1_655
O5 H5C O4 0.90 1.81 2.693(16) 167.9 2_664
C42 H42C N1 0.96 2.59 3.54(3) 170.8 3_655
O0AA H0AD O5AA 0.85 1.84 2.52(5) 136.0 .
O0AA H0AE O4AA 0.85 2.10 2.89(3) 152.4 4_465

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4

# start Validation Reply Form
_vrf_THETM01_MC_NiII_L1          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is caused by weakly diffracting thin crystal resulting 
in very few spots at larger Bragg?s angle. Despite long exposure times, 
the crystals did not exhibit observable intensity to a higher resolution. 
The situation did not improve even after re-crystallization and full 
set of fresh data collection. The data were collected to a completeness 
that allows for the confirmation of the structure.
;
_vrf_REFNR01_MC_NiII_L1          
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: ...
;
_vrf_PLAT090_MC_NiII_L1          
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.49 Note  
RESPONSE: This is caused by weakly diffracting thin crystal resulting 
in very few spots at larger Bragg?s angle. Despite long exposure times, 
the crystals did not exhibit observable intensity to a higher resolution. 
The situation did not improve even after re-crystallization and full 
set of fresh data collection. The data were collected to a completeness 
that allows for the confirmation of the structure.
;
_vrf_PLAT341_MC_NiII_L1          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02657 Ang.  
RESPONSE: This is caused by weakly diffracting thin crystal resulting 
in very few spots at larger Bragg?s angle. Despite long exposure times, 
the crystals did not exhibit observable intensity to a higher resolution. 
The situation did not improve even after re-crystallization and full 
set of fresh data collection. The data were collected to a completeness 
that allows for the confirmation of the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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data_MC_ZnII_L1
_database_code_depnum_ccdc_archive 'CCDC 1562609'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C40 H45 N7 O4 Zn), 1.68(H2 O), 4(Cl O4), 3.33(H2 O)'
_chemical_formula_sum            'C80 H100 Cl4 N14 O29 Zn2'
_chemical_formula_weight         1994.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.714(5)
_cell_length_b                   12.905(5)
_cell_length_c                   20.081(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.561(5)
_cell_angle_gamma                90
_cell_volume                     4597(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45297
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.296
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5988
_reflns_number_total             8571
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1205P)²+0.5749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Sof(O2)=Sof(O4AA)=1-FVAR(1)
 Sof(O0AA)=Sof(O2AA)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N2(H), N1(HB), N3(HK)
3.b Secondary CH2 refined with riding coordinates:
 C29(HF,HG), C5(HI,HJ), C0AA(HP,HQ), C30(HS,HT), C33(HU,HV), C43(HX,HY),
 C1(H1AA,H2AA), C18(H5AA,H6AA), C4(H9AA,H0BA), C37(H5BA,H6BA)
3.c Aromatic/amide H refined with riding coordinates:
 N7(HA), C10(HC), C11(HD), C7(HE), C8(HH), C19(HL), C13(HM), N8(HN), C16(HO),
 C22(HR), C20(HW), C14(HZ), C35(H0AA), C28(H3AA), C25(H4AA), C17(H7AA),
 C27(H8AA), C38(H1BA), C40(H2BA), C26(H3BA), C21(H4BA), C39(H7BA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.03345(2) 0.00222(3) 0.28682(2) 0.04559(18) Uani 1 1 d . . . . .
Cl1 Cl 0.68488(6) 0.35595(9) 0.11573(6) 0.0661(3) Uani 1 1 d . . . . .
Cl2 Cl 0.21218(8) 0.54003(11) 0.29744(9) 0.0915(5) Uani 1 1 d . . . . .
O3AA O 0.90590(16) 0.4638(2) 0.29492(17) 0.0630(8) Uani 1 1 d . . . . .
N5 N 0.92131(16) 0.0293(2) 0.23834(15) 0.0426(7) Uani 1 1 d . . . . .
O8 O 0.64007(19) 0.4482(3) 0.10352(19) 0.0854(10) Uani 1 1 d . . . . .
O3 O 0.89088(15) 0.2221(3) -0.01167(16) 0.0731(9) Uani 1 1 d . . . . .
C6 C 0.99972(19) 0.1912(3) 0.39512(18) 0.0450(8) Uani 1 1 d . . . . .
N2 N 1.08065(16) 0.0374(2) 0.39418(15) 0.0466(7) Uani 1 1 d . . . . .
H H 1.1248 0.0841 0.3996 0.056 Uiso 1 1 calc R . . . .
N7 N 0.83524(18) 0.5817(3) 0.19104(17) 0.0552(8) Uani 1 1 d . . . . .
HA H 0.8268 0.5150 0.1942 0.066 Uiso 1 1 calc R . . . .
O1AA O 0.91846(16) 0.7114(2) 0.22690(17) 0.0678(8) Uani 1 1 d . . . . .
N1 N 1.03583(18) -0.1570(2) 0.32634(18) 0.0553(8) Uani 1 1 d . . . . .
HB H 0.9848 -0.1890 0.3064 0.066 Uiso 1 1 calc R . . . .
C9 C 0.9414(2) 0.3777(3) 0.33070(19) 0.0490(9) Uani 1 1 d . . . . .
C31 C 0.8992(2) 0.6217(3) 0.2322(2) 0.0514(9) Uani 1 1 d . . . . .
C10 C 0.8942(2) 0.2974(3) 0.3336(2) 0.0529(9) Uani 1 1 d . . . . .
HC H 0.8412 0.3055 0.3135 0.064 Uiso 1 1 calc R . . . .
C23 C 0.9028(2) 0.1224(3) 0.20750(18) 0.0472(8) Uani 1 1 d . . . . .
C11 C 0.9231(2) 0.2061(3) 0.3652(2) 0.0509(9) Uani 1 1 d . . . . .
HD H 0.8896 0.1514 0.3666 0.061 Uiso 1 1 calc R . . . .
C24 C 0.9670(2) 0.1907(3) 0.20943(18) 0.0489(9) Uani 1 1 d . . . . .
C7 C 1.0462(2) 0.2737(3) 0.3929(2) 0.0541(9) Uani 1 1 d . . . . .
HE H 1.0992 0.2661 0.4138 0.065 Uiso 1 1 calc R . . . .
N4 N 1.03481(19) 0.1544(2) 0.24417(16) 0.0515(8) Uani 1 1 d . . . . .
C29 C 0.9495(2) 0.5502(3) 0.2858(2) 0.0581(10) Uani 1 1 d . . . . .
HF H 0.9915 0.5260 0.2698 0.070 Uiso 1 1 calc R . . . .
HG H 0.9710 0.5871 0.3310 0.070 Uiso 1 1 calc R . . . .
C8 C 1.0180(2) 0.3672(3) 0.3612(2) 0.0539(9) Uani 1 1 d . . . . .
HH H 1.0510 0.4229 0.3605 0.065 Uiso 1 1 calc R . . . .
C5 C 1.0303(2) 0.0889(3) 0.4284(2) 0.0522(9) Uani 1 1 d . . . . .
HI H 1.0587 0.1004 0.4786 0.063 Uiso 1 1 calc R . . . .
HJ H 0.9876 0.0421 0.4259 0.063 Uiso 1 1 calc R . . . .
N3 N 1.09745(19) -0.0645(3) 0.23055(19) 0.0599(9) Uani 1 1 d . . . . .
HK H 1.1338 -0.0112 0.2249 0.072 Uiso 1 1 calc R . . . .
O6 O 0.7567(2) 0.3776(3) 0.1634(3) 0.145(2) Uani 1 1 d . . . . .
C19 C 0.8654(2) -0.0376(3) 0.2367(2) 0.0554(10) Uani 1 1 d . . . . .
HL H 0.8779 -0.1040 0.2574 0.067 Uiso 1 1 calc R . . . .
C13 C 0.9327(3) -0.0256(4) 0.0843(3) 0.0683(12) Uani 1 1 d . . . . .
HM H 0.9076 -0.0843 0.0948 0.082 Uiso 1 1 calc R . . . .
N8 N 0.8381(2) 0.4068(4) -0.0502(2) 0.0820(12) Uani 1 1 d . . . . .
HN H 0.8833 0.3921 -0.0214 0.098 Uiso 1 1 calc R . . . .
C16 C 1.0033(2) 0.1415(4) 0.0517(2) 0.0613(11) Uani 1 1 d . . . . .
HO H 1.0283 0.1992 0.0398 0.074 Uiso 1 1 calc R . . . .
C0AA C 1.1098(2) -0.0618(3) 0.4302(2) 0.0592(10) Uani 1 1 d . . . . .
HP H 1.1191 -0.0541 0.4813 0.071 Uiso 1 1 calc R . . . .
HQ H 1.1582 -0.0792 0.4228 0.071 Uiso 1 1 calc R . . . .
C12 C 1.0093(3) -0.0195(4) 0.1114(2) 0.0628(11) Uani 1 1 d . . . . .
C15 C 0.9258(2) 0.1373(4) 0.0269(2) 0.0584(11) Uani 1 1 d . . . . .
O4 O 0.72020(18) 0.3488(4) -0.09919(18) 0.1002(13) Uani 1 1 d . . . . .
C22 C 0.8290(2) 0.1501(4) 0.1760(2) 0.0663(12) Uani 1 1 d . . . . .
HR H 0.8169 0.2160 0.1543 0.080 Uiso 1 1 calc R . . . .
C30 C 0.8102(2) 0.2280(4) -0.0352(3) 0.0751(14) Uani 1 1 d . . . . .
HS H 0.7911 0.2136 0.0045 0.090 Uiso 1 1 calc R . . . .
HT H 0.7891 0.1753 -0.0720 0.090 Uiso 1 1 calc R . . . .
C36 C 0.8135(2) 0.5946(4) -0.0336(3) 0.0716(13) Uani 1 1 d . . . . .
C33 C 0.7783(2) 0.6446(4) 0.1407(3) 0.0716(13) Uani 1 1 d . . . . .
HU H 0.7762 0.7131 0.1622 0.086 Uiso 1 1 calc R . . . .
HV H 0.7286 0.6111 0.1320 0.086 Uiso 1 1 calc R . . . .
C20 C 0.7906(3) -0.0120(4) 0.2055(3) 0.0751(14) Uani 1 1 d . . . . .
HW H 0.7520 -0.0602 0.2049 0.090 Uiso 1 1 calc R . . . .
C43 C 1.0911(3) -0.2167(3) 0.3030(3) 0.0694(12) Uani 1 1 d . . . . .
HX H 1.0638 -0.2646 0.2649 0.083 Uiso 1 1 calc R . . . .
HY H 1.1227 -0.2588 0.3427 0.083 Uiso 1 1 calc R . . . .
C32 C 0.7857(3) 0.3332(4) -0.0639(2) 0.0713(13) Uani 1 1 d . . . . .
C14 C 0.8909(3) 0.0514(4) 0.0420(2) 0.0654(12) Uani 1 1 d . . . . .
HZ H 0.8376 0.0450 0.0232 0.079 Uiso 1 1 calc R . . . .
C34 C 0.7912(2) 0.6616(4) 0.0705(2) 0.0629(11) Uani 1 1 d . . . . .
C35 C 0.8055(2) 0.5805(4) 0.0323(2) 0.0648(11) Uani 1 1 d . . . . .
H0AA H 0.8100 0.5126 0.0515 0.078 Uiso 1 1 calc R . . . .
C1 C 1.0545(3) -0.1473(3) 0.4023(2) 0.0618(11) Uani 1 1 d . . . . .
H1AA H 1.0761 -0.2134 0.4249 0.074 Uiso 1 1 calc R . . . .
H2AA H 1.0080 -0.1332 0.4142 0.074 Uiso 1 1 calc R . . . .
C28 C 1.0961(3) 0.2119(4) 0.2477(2) 0.0683(12) Uani 1 1 d . . . . .
H3AA H 1.1447 0.1867 0.2737 0.082 Uiso 1 1 calc R . . . .
C25 C 0.9574(3) 0.2875(3) 0.1764(2) 0.0696(12) Uani 1 1 d . . . . .
H4AA H 0.9085 0.3134 0.1523 0.084 Uiso 1 1 calc R . . . .
C18 C 1.0542(3) -0.1033(4) 0.1599(3) 0.0758(13) Uani 1 1 d . . . . .
H5AA H 1.0192 -0.1581 0.1647 0.091 Uiso 1 1 calc R . . . .
H6AA H 1.0896 -0.1351 0.1382 0.091 Uiso 1 1 calc R . . . .
O9 O 0.2446(3) 0.4593(6) 0.2761(5) 0.206(4) Uani 1 1 d . . . . .
C17 C 1.0443(3) 0.0662(4) 0.0922(2) 0.0640(11) Uani 1 1 d . . . . .
H7AA H 1.0978 0.0710 0.1080 0.077 Uiso 1 1 calc R . . . .
C27 C 1.0899(4) 0.3059(4) 0.2144(3) 0.0806(15) Uani 1 1 d . . . . .
H8AA H 1.1338 0.3439 0.2156 0.097 Uiso 1 1 calc R . . . .
C4 C 1.1411(3) -0.1471(4) 0.2769(3) 0.0717(12) Uani 1 1 d . . . . .
H9AA H 1.1795 -0.1151 0.3176 0.086 Uiso 1 1 calc R . . . .
H0BA H 1.1677 -0.1890 0.2508 0.086 Uiso 1 1 calc R . . . .
O7 O 0.6509(3) 0.2814(3) 0.1450(3) 0.1410(19) Uani 1 1 d . . . . .
C38 C 0.8061(3) 0.6961(5) -0.0604(3) 0.0869(17) Uani 1 1 d . . . . .
H1BA H 0.8108 0.7090 -0.1054 0.104 Uiso 1 1 calc R . . . .
O10 O 0.2554(3) 0.6308(4) 0.3077(3) 0.1428(19) Uani 1 1 d . . . . .
O11 O 0.1428(3) 0.5539(5) 0.2481(4) 0.191(4) Uani 1 1 d . . . . .
O5 O 0.6942(3) 0.3166(5) 0.0552(2) 0.152(2) Uani 1 1 d . . . . .
C40 C 0.7843(3) 0.7582(4) 0.0427(3) 0.0846(15) Uani 1 1 d . . . . .
H2BA H 0.7737 0.8147 0.0684 0.101 Uiso 1 1 calc R . . . .
C26 C 1.0206(4) 0.3441(4) 0.1798(3) 0.0887(17) Uani 1 1 d . . . . .
H3BA H 1.0157 0.4100 0.1578 0.106 Uiso 1 1 calc R . . . .
C21 C 0.7730(3) 0.0822(5) 0.1761(3) 0.0829(15) Uani 1 1 d . . . . .
H4BA H 0.7217 0.1015 0.1554 0.099 Uiso 1 1 calc R . . . .
C37 C 0.8248(4) 0.5090(5) -0.0797(3) 0.0954(19) Uani 1 1 d . . . . .
H5BA H 0.7797 0.5060 -0.1220 0.115 Uiso 1 1 calc R . . . .
H6BA H 0.8681 0.5279 -0.0955 0.115 Uiso 1 1 calc R . . . .
C39 C 0.7922(4) 0.7758(4) -0.0221(3) 0.100(2) Uani 1 1 d . . . . .
H7BA H 0.7880 0.8443 -0.0403 0.119 Uiso 1 1 calc R . . . .
O12 O 0.1913(8) 0.5278(8) 0.3568(6) 0.277(6) Uani 1 1 d . . . . .
O1 O 0.0000 0.5000 0.0000 0.228(6) Uiso 1 2 d S T P . .
O2 O 0.9996(6) 0.6457(9) 0.1013(6) 0.192(5) Uiso 0.665(11) 1 d . . . A 2
O0AA O 0.9925(7) 0.5679(10) 0.0494(7) 0.106(6) Uiso 0.335(11) 1 d . . . A 1
O2AA O 0.6488(15) 0.0100(17) 0.0139(13) 0.181(10) Uiso 0.335(11) 1 d . . . A 1
O4AA O 0.586(2) -0.069(3) -0.0122(17) 0.452(16) Uiso 0.665(11) 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.043(3) . ?
Zn1 N2 2.103(3) . ?
Zn1 N1 2.198(3) . ?
Zn1 N4 2.145(3) . ?
Zn1 N3 2.077(3) . ?
Cl1 O8 1.431(3) . ?
Cl1 O6 1.408(4) . ?
Cl1 O7 1.383(4) . ?
Cl1 O5 1.377(4) . ?
Cl2 O9 1.343(5) . ?
Cl2 O10 1.401(5) . ?
Cl2 O11 1.372(6) . ?
Cl2 O12 1.376(8) . ?
O3AA C9 1.375(4) . ?
O3AA C29 1.426(5) . ?
N5 C23 1.345(5) . ?
N5 C19 1.348(5) . ?
O3 C15 1.379(5) . ?
O3 C30 1.434(5) . ?
C6 C11 1.380(5) . ?
C6 C7 1.385(5) . ?
C6 C5 1.509(5) . ?
N2 H 1.0000 . ?
N2 C5 1.487(5) . ?
N2 C0AA 1.486(5) . ?
N7 HA 0.8800 . ?
N7 C31 1.324(5) . ?
N7 C33 1.459(5) . ?
O1AA C31 1.226(5) . ?
N1 HB 1.0000 . ?
N1 C43 1.480(5) . ?
N1 C1 1.459(5) . ?
C9 C10 1.374(5) . ?
C9 C8 1.374(5) . ?
C31 C29 1.501(5) . ?
C10 HC 0.9500 . ?
C10 C11 1.366(5) . ?
C23 C24 1.482(5) . ?
C23 C22 1.370(5) . ?
C11 HD 0.9500 . ?
C24 N4 1.324(5) . ?
C24 C25 1.398(5) . ?
C7 HE 0.9500 . ?
C7 C8 1.388(5) . ?
N4 C28 1.350(5) . ?
C29 HF 0.9900 . ?
C29 HG 0.9900 . ?
C8 HH 0.9500 . ?
C5 HI 0.9900 . ?
C5 HJ 0.9900 . ?
N3 HK 1.0000 . ?
N3 C18 1.479(6) . ?
N3 C4 1.478(5) . ?
C19 HL 0.9500 . ?
C19 C20 1.381(6) . ?
C13 HM 0.9500 . ?
C13 C12 1.365(7) . ?
C13 C14 1.379(7) . ?
N8 HN 0.8800 . ?
N8 C32 1.330(7) . ?
N8 C37 1.434(7) . ?
C16 HO 0.9500 . ?
C16 C15 1.376(6) . ?
C16 C17 1.341(6) . ?
C0AA HP 0.9900 . ?
C0AA HQ 0.9900 . ?
C0AA C1 1.494(6) . ?
C12 C18 1.517(7) . ?
C12 C17 1.401(7) . ?
C15 C14 1.369(6) . ?
O4 C32 1.221(5) . ?
C22 HR 0.9500 . ?
C22 C21 1.366(7) . ?
C30 HS 0.9900 . ?
C30 HT 0.9900 . ?
C30 C32 1.489(8) . ?
C36 C35 1.390(7) . ?
C36 C38 1.406(7) . ?
C36 C37 1.500(8) . ?
C33 HU 0.9900 . ?
C33 HV 0.9900 . ?
C33 C34 1.520(7) . ?
C20 HW 0.9500 . ?
C20 C21 1.346(7) . ?
C43 HX 0.9900 . ?
C43 HY 0.9900 . ?
C43 C4 1.506(6) . ?
C14 HZ 0.9500 . ?
C34 C35 1.373(7) . ?
C34 C40 1.355(6) . ?
C35 H0AA 0.9500 . ?
C1 H1AA 0.9900 . ?
C1 H2AA 0.9900 . ?
C28 H3AA 0.9500 . ?
C28 C27 1.372(7) . ?
C25 H4AA 0.9500 . ?
C25 C26 1.373(8) . ?
C18 H5AA 0.9900 . ?
C18 H6AA 0.9900 . ?
C17 H7AA 0.9500 . ?
C27 H8AA 0.9500 . ?
C27 C26 1.354(8) . ?
C4 H9AA 0.9900 . ?
C4 H0BA 0.9900 . ?
C38 H1BA 0.9500 . ?
C38 C39 1.357(8) . ?
C40 H2BA 0.9500 . ?
C40 C39 1.375(7) . ?
C26 H3BA 0.9500 . ?
C21 H4BA 0.9500 . ?
C37 H5BA 0.9900 . ?
C37 H6BA 0.9900 . ?
C39 H7BA 0.9500 . ?
O1 O0AA 1.364(14) 3_665 ?
O1 O0AA 1.364(14) 1_455 ?
O0AA O1 1.364(14) 1_655 ?

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
N5 Zn1 N2 118.95(12) . . ?
N5 Zn1 N1 103.41(12) . . ?
N5 Zn1 N4 78.10(12) . . ?
N5 Zn1 N3 119.64(13) . . ?
N2 Zn1 N1 83.00(12) . . ?
N2 Zn1 N4 99.04(12) . . ?
N4 Zn1 N1 176.54(12) . . ?
N3 Zn1 N2 121.37(13) . . ?
N3 Zn1 N1 81.93(13) . . ?
N3 Zn1 N4 94.61(13) . . ?
O6 Cl1 O8 109.4(2) . . ?
O7 Cl1 O8 109.1(3) . . ?
O7 Cl1 O6 108.6(4) . . ?
O5 Cl1 O8 112.8(3) . . ?
O5 Cl1 O6 108.1(3) . . ?
O5 Cl1 O7 108.8(4) . . ?
O9 Cl2 O10 113.4(4) . . ?
O9 Cl2 O11 106.9(4) . . ?
O9 Cl2 O12 118.0(7) . . ?
O11 Cl2 O10 111.5(4) . . ?
O11 Cl2 O12 100.2(7) . . ?
O12 Cl2 O10 106.2(5) . . ?
C9 O3AA C29 119.8(3) . . ?
C23 N5 Zn1 116.6(2) . . ?
C23 N5 C19 118.4(3) . . ?
C19 N5 Zn1 125.0(3) . . ?
C15 O3 C30 119.2(4) . . ?
C11 C6 C7 117.1(3) . . ?
C11 C6 C5 120.6(3) . . ?
C7 C6 C5 122.2(3) . . ?
Zn1 N2 H 107.7 . . ?
C5 N2 Zn1 116.7(2) . . ?
C5 N2 H 107.7 . . ?
C0AA N2 Zn1 106.4(2) . . ?
C0AA N2 H 107.7 . . ?
C0AA N2 C5 110.4(3) . . ?
C31 N7 HA 119.0 . . ?
C31 N7 C33 122.0(3) . . ?
C33 N7 HA 119.0 . . ?
Zn1 N1 HB 109.5 . . ?
C43 N1 Zn1 107.9(2) . . ?
C43 N1 HB 109.5 . . ?
C1 N1 Zn1 105.5(2) . . ?
C1 N1 HB 109.5 . . ?
C1 N1 C43 114.7(3) . . ?
O3AA C9 C8 125.0(3) . . ?
C10 C9 O3AA 114.9(3) . . ?
C10 C9 C8 120.1(3) . . ?
N7 C31 C29 116.3(3) . . ?
O1AA C31 N7 123.2(4) . . ?
O1AA C31 C29 120.6(4) . . ?
C9 C10 HC 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 HC 119.8 . . ?
N5 C23 C24 115.5(3) . . ?
N5 C23 C22 121.3(4) . . ?
C22 C23 C24 123.2(4) . . ?
C6 C11 HD 119.2 . . ?
C10 C11 C6 121.6(3) . . ?
C10 C11 HD 119.2 . . ?
N4 C24 C23 115.9(3) . . ?
N4 C24 C25 121.5(4) . . ?
C25 C24 C23 122.6(4) . . ?
C6 C7 HE 118.9 . . ?
C6 C7 C8 122.1(3) . . ?
C8 C7 HE 118.9 . . ?
C24 N4 Zn1 113.8(2) . . ?
C24 N4 C28 119.3(4) . . ?
C28 N4 Zn1 126.9(3) . . ?
O3AA C29 C31 108.6(3) . . ?
O3AA C29 HF 110.0 . . ?
O3AA C29 HG 110.0 . . ?
C31 C29 HF 110.0 . . ?
C31 C29 HG 110.0 . . ?
HF C29 HG 108.3 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 HH 120.7 . . ?
C7 C8 HH 120.7 . . ?
C6 C5 HI 108.9 . . ?
C6 C5 HJ 108.9 . . ?
N2 C5 C6 113.2(3) . . ?
N2 C5 HI 108.9 . . ?
N2 C5 HJ 108.9 . . ?
HI C5 HJ 107.8 . . ?
Zn1 N3 HK 107.9 . . ?
C18 N3 Zn1 115.4(3) . . ?
C18 N3 HK 107.9 . . ?
C18 N3 C4 112.6(4) . . ?
C4 N3 Zn1 104.8(3) . . ?
C4 N3 HK 107.9 . . ?
N5 C19 HL 119.2 . . ?
N5 C19 C20 121.7(4) . . ?
C20 C19 HL 119.2 . . ?
C12 C13 HM 119.3 . . ?
C12 C13 C14 121.5(5) . . ?
C14 C13 HM 119.3 . . ?
C32 N8 HN 118.3 . . ?
C32 N8 C37 123.5(5) . . ?
C37 N8 HN 118.3 . . ?
C15 C16 HO 119.2 . . ?
C17 C16 HO 119.2 . . ?
C17 C16 C15 121.7(4) . . ?
N2 C0AA HP 109.5 . . ?
N2 C0AA HQ 109.5 . . ?
N2 C0AA C1 110.5(3) . . ?
HP C0AA HQ 108.1 . . ?
C1 C0AA HP 109.5 . . ?
C1 C0AA HQ 109.5 . . ?
C13 C12 C18 120.8(5) . . ?
C13 C12 C17 117.4(5) . . ?
C17 C12 C18 121.9(4) . . ?
C16 C15 O3 115.4(4) . . ?
C14 C15 O3 126.3(4) . . ?
C14 C15 C16 118.3(4) . . ?
C23 C22 HR 120.3 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 HR 120.3 . . ?
O3 C30 HS 109.7 . . ?
O3 C30 HT 109.7 . . ?
O3 C30 C32 109.8(4) . . ?
HS C30 HT 108.2 . . ?
C32 C30 HS 109.7 . . ?
C32 C30 HT 109.7 . . ?
C35 C36 C38 117.4(5) . . ?
C35 C36 C37 124.8(5) . . ?
C38 C36 C37 117.8(5) . . ?
N7 C33 HU 108.5 . . ?
N7 C33 HV 108.5 . . ?
N7 C33 C34 115.3(4) . . ?
HU C33 HV 107.5 . . ?
C34 C33 HU 108.5 . . ?
C34 C33 HV 108.5 . . ?
C19 C20 HW 120.5 . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 HW 120.5 . . ?
N1 C43 HX 109.2 . . ?
N1 C43 HY 109.2 . . ?
N1 C43 C4 112.0(3) . . ?
HX C43 HY 107.9 . . ?
C4 C43 HX 109.2 . . ?
C4 C43 HY 109.2 . . ?
N8 C32 C30 117.1(4) . . ?
O4 C32 N8 122.7(5) . . ?
O4 C32 C30 120.2(5) . . ?
C13 C14 HZ 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 HZ 119.9 . . ?
C35 C34 C33 121.6(4) . . ?
C40 C34 C33 119.5(5) . . ?
C40 C34 C35 118.8(5) . . ?
C36 C35 H0AA 119.0 . . ?
C34 C35 C36 122.1(4) . . ?
C34 C35 H0AA 119.0 . . ?
N1 C1 C0AA 111.2(3) . . ?
N1 C1 H1AA 109.4 . . ?
N1 C1 H2AA 109.4 . . ?
C0AA C1 H1AA 109.4 . . ?
C0AA C1 H2AA 109.4 . . ?
H1AA C1 H2AA 108.0 . . ?
N4 C28 H3AA 119.3 . . ?
N4 C28 C27 121.4(5) . . ?
C27 C28 H3AA 119.3 . . ?
C24 C25 H4AA 120.9 . . ?
C26 C25 C24 118.2(5) . . ?
C26 C25 H4AA 120.9 . . ?
N3 C18 C12 113.4(4) . . ?
N3 C18 H5AA 108.9 . . ?
N3 C18 H6AA 108.9 . . ?
C12 C18 H5AA 108.9 . . ?
C12 C18 H6AA 108.9 . . ?
H5AA C18 H6AA 107.7 . . ?
C16 C17 C12 120.8(4) . . ?
C16 C17 H7AA 119.6 . . ?
C12 C17 H7AA 119.6 . . ?
C28 C27 H8AA 120.3 . . ?
C26 C27 C28 119.4(5) . . ?
C26 C27 H8AA 120.3 . . ?
N3 C4 C43 111.6(3) . . ?
N3 C4 H9AA 109.3 . . ?
N3 C4 H0BA 109.3 . . ?
C43 C4 H9AA 109.3 . . ?
C43 C4 H0BA 109.3 . . ?
H9AA C4 H0BA 108.0 . . ?
C36 C38 H1BA 119.9 . . ?
C39 C38 C36 120.1(5) . . ?
C39 C38 H1BA 119.9 . . ?
C34 C40 H2BA 119.5 . . ?
C34 C40 C39 121.1(5) . . ?
C39 C40 H2BA 119.5 . . ?
C25 C26 H3BA 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H3BA 120.0 . . ?
C22 C21 H4BA 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H4BA 120.0 . . ?
N8 C37 C36 117.5(5) . . ?
N8 C37 H5BA 107.9 . . ?
N8 C37 H6BA 107.9 . . ?
C36 C37 H5BA 107.9 . . ?
C36 C37 H6BA 107.9 . . ?
H5BA C37 H6BA 107.2 . . ?
C38 C39 C40 120.6(5) . . ?
C38 C39 H7BA 119.7 . . ?
C40 C39 H7BA 119.7 . . ?
O0AA O1 O0AA 180.0(11) 3_665 1_455 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N5 C23 C24 3.4(4) . . . . ?
Zn1 N5 C23 C22 -177.3(3) . . . . ?
Zn1 N5 C19 C20 177.0(3) . . . . ?
Zn1 N2 C5 C6 -59.4(4) . . . . ?
Zn1 N2 C0AA C1 -43.0(4) . . . . ?
Zn1 N1 C43 C4 14.4(4) . . . . ?
Zn1 N1 C1 C0AA -36.7(4) . . . . ?
Zn1 N4 C28 C27 175.8(3) . . . . ?
Zn1 N3 C18 C12 60.1(5) . . . . ?
Zn1 N3 C4 C43 51.0(4) . . . . ?
O3AA C9 C10 C11 177.3(3) . . . . ?
O3AA C9 C8 C7 -177.1(4) . . . . ?
N5 C23 C24 N4 -3.2(4) . . . . ?
N5 C23 C24 C25 176.4(3) . . . . ?
N5 C23 C22 C21 0.3(6) . . . . ?
N5 C19 C20 C21 0.0(7) . . . . ?
O3 C15 C14 C13 -176.7(4) . . . . ?
O3 C30 C32 N8 -13.6(6) . . . . ?
O3 C30 C32 O4 165.4(4) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
N2 C0AA C1 N1 55.8(4) . . . . ?
N7 C31 C29 O3AA -18.2(5) . . . . ?
N7 C33 C34 C35 50.5(6) . . . . ?
N7 C33 C34 C40 -133.3(4) . . . . ?
O1AA C31 C29 O3AA 163.2(4) . . . . ?
N1 C43 C4 N3 -44.5(5) . . . . ?
C9 O3AA C29 C31 167.3(3) . . . . ?
C9 C10 C11 C6 0.1(6) . . . . ?
C31 N7 C33 C34 83.8(5) . . . . ?
C10 C9 C8 C7 1.6(6) . . . . ?
C23 N5 C19 C20 -1.3(6) . . . . ?
C23 C24 N4 Zn1 1.5(4) . . . . ?
C23 C24 N4 C28 179.4(3) . . . . ?
C23 C24 C25 C26 -178.5(4) . . . . ?
C23 C22 C21 C20 -1.5(8) . . . . ?
C11 C6 C7 C8 -1.1(6) . . . . ?
C11 C6 C5 N2 119.0(4) . . . . ?
C24 C23 C22 C21 179.5(4) . . . . ?
C24 N4 C28 C27 -1.8(6) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C7 C6 C11 C10 1.2(6) . . . . ?
C7 C6 C5 N2 -60.9(5) . . . . ?
N4 C24 C25 C26 1.1(6) . . . . ?
N4 C28 C27 C26 2.9(7) . . . . ?
C29 O3AA C9 C10 -177.2(4) . . . . ?
C29 O3AA C9 C8 1.6(6) . . . . ?
C8 C9 C10 C11 -1.6(6) . . . . ?
C5 C6 C11 C10 -178.7(4) . . . . ?
C5 C6 C7 C8 178.8(4) . . . . ?
C5 N2 C0AA C1 84.5(4) . . . . ?
C19 N5 C23 C24 -178.2(3) . . . . ?
C19 N5 C23 C22 1.1(5) . . . . ?
C19 C20 C21 C22 1.4(8) . . . . ?
C13 C12 C18 N3 -119.1(5) . . . . ?
C13 C12 C17 C16 3.4(6) . . . . ?
C16 C15 C14 C13 3.6(6) . . . . ?
C0AA N2 C5 C6 179.0(3) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C15 O3 C30 C32 169.8(4) . . . . ?
C15 C16 C17 C12 -0.7(6) . . . . ?
C22 C23 C24 N4 177.5(3) . . . . ?
C22 C23 C24 C25 -2.9(6) . . . . ?
C30 O3 C15 C16 -175.4(4) . . . . ?
C30 O3 C15 C14 4.8(6) . . . . ?
C36 C38 C39 C40 -0.8(9) . . . . ?
C33 N7 C31 O1AA -6.7(6) . . . . ?
C33 N7 C31 C29 174.7(4) . . . . ?
C33 C34 C35 C36 176.6(4) . . . . ?
C33 C34 C40 C39 -177.1(5) . . . . ?
C43 N1 C1 C0AA 81.9(4) . . . . ?
C32 N8 C37 C36 102.5(6) . . . . ?
C14 C13 C12 C18 177.9(4) . . . . ?
C14 C13 C12 C17 -2.6(6) . . . . ?
C34 C40 C39 C38 1.1(9) . . . . ?
C35 C36 C38 C39 0.4(7) . . . . ?
C35 C36 C37 N8 -8.5(8) . . . . ?
C35 C34 C40 C39 -0.8(7) . . . . ?
C1 N1 C43 C4 -102.8(4) . . . . ?
C28 C27 C26 C25 -1.9(7) . . . . ?
C25 C24 N4 Zn1 -178.1(3) . . . . ?
C25 C24 N4 C28 -0.2(5) . . . . ?
C18 N3 C4 C43 -75.1(5) . . . . ?
C18 C12 C17 C16 -177.1(4) . . . . ?
C17 C16 C15 O3 177.4(4) . . . . ?
C17 C16 C15 C14 -2.8(6) . . . . ?
C17 C12 C18 N3 61.4(5) . . . . ?
C4 N3 C18 C12 -179.7(4) . . . . ?
C38 C36 C35 C34 -0.2(6) . . . . ?
C38 C36 C37 N8 175.3(5) . . . . ?
C40 C34 C35 C36 0.4(6) . . . . ?
C37 N8 C32 O4 -5.2(8) . . . . ?
C37 N8 C32 C30 173.8(5) . . . . ?
C37 C36 C35 C34 -176.5(5) . . . . ?
C37 C36 C38 C39 176.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT430_MC_ZnII_L1          
;
PROBLEM: Short Inter D...A Contact  O1     ..  O2      ..       2.77 Ang.  
RESPONSE: Since the H-atoms attached with the O atom of the
solvents cannot be located within Fourier difference map, we are unable to
fix them. It is mentioned in the text that these crystals are isolated very
hardly from the mixture of multiple components as facile ternary
complexation is not occuring. For this reason, SQUEZZE operation is
avoided because sufficient amount of crystals can not be isolated for TGA
and DSC studies to support the SQUEZZE operation. Although, the calculated 
moiety formula is written as 
"2(C40 H45 N7 O4 Zn), 2(O0.84), 4(Cl O4), 3.33(O)" 
in the CIF the naked O-atoms written within the parenthesis does not indicate 
the presence of oxide ions. These are three water molecules. 
The metal ion is present in the +2 oxidation state, where
the two perchlorate counter anions are balancing the di positive charge. 
We have adjusted the value and reported it in the crystallographic information 
table as well as in modified CIF upon 
introducing non-refined H-atom in the reported moiety and sum formula.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_MC_CuII_L3
_database_code_depnum_ccdc_archive 'CCDC 1562607'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_audit_creation_date             2017-07-13
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.07.04 svn.r3433 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H59 Cu N9 O6, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C48 H63 Cl2 Cu N9 O16'
_chemical_formula_weight         1156.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4266(13)
_cell_length_b                   13.2646(15)
_cell_length_c                   18.043(2)
_cell_angle_alpha                95.793(3)
_cell_angle_beta                 100.492(3)
_cell_angle_gamma                100.063(3)
_cell_volume                     2622.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5313
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27801
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.481
_diffrn_reflns_theta_min         1.574
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'bruker apex-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7008
_reflns_number_total             10602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         10602
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+0.3153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H14D-O5_$1
 1 with sigma of 0.1
 H14C-O10
 1 with sigma of 0.1
 Cl1-O8A \\sim Cl1A-O8B
 with sigma of 0.02
 Cl1-O6A \\sim Cl1A-O6B
 with sigma of 0.02
 Cl1-O10A \\sim Cl1A-O10B
 with sigma of 0.02
 Cl1-O12A \\sim Cl1A-O12B
 with sigma of 0.02
 O8A-O6A \\sim O8B-O6B
 with sigma of 0.04
 O8A-O10A \\sim O8B-O10B
 with sigma of 0.04
 O8A-O12A \\sim O8B-O12B
 with sigma of 0.04
 O6A-O10A \\sim O6B-O10B
 with sigma of 0.04
 O6A-O12A \\sim O6B-O12B
 with sigma of 0.04
 O10A-O12A \\sim O10B-O12B
 with sigma of 0.04
 C34-C35 \\sim C34-C35A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C34-C36 \\sim C34-C36A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Rigid body (RIGU) restrains
 C34, C35A, C36A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10B, Cl1A, O8B, O6B, O12B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Cl1A)=Sof(O8B)=Sof(O6B)=Sof(O10B)=Sof(O12B)=1-FVAR(1)
 Sof(Cl1)=Sof(O8A)=Sof(O6A)=Sof(O10A)=Sof(O12A)=FVAR(1)
 Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(2)
6.a Free rotating group:
 O14(H14C,H14D), O1B(H1BA,H1BB)
6.b Ternary CH refined with riding coordinates:
 N6(H6), N7(H7), N5(H5)
6.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C5(H5A,H5B), C16(H16A,H16B), C24(H24A,H24B), C4(H4A,H4B),
 C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C11(H11A,H11B), C14(H14A,H14B),
  C34(H34A,H34B), C34(H34C,H34D), C44(H44A,H44B), C35(H35A,H35B), C43(H43A,
 H43B), C35A(H35C,H35D)
6.d Aromatic/amide H refined with riding coordinates:
 C41(H41), C22(H22), C8(H8), C18(H18), C7(H7A), C19(H19), C26(H26), C21(H21),
 C10(H10), C27(H27), C1(H1), C2(H2), C38(H38), C30(H30), C29(H29), C39(H39),
 C32(H32), N2(H2A), N1(H1A), N3(H3), N4(H4), C47(H47)
6.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C1A(H1AA,H1AB,H1AC), C36A(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52327(3) 0.81339(3) 0.75256(2) 0.03584(13) Uani 1 1 d . . . . .
Cl3 Cl 0.23056(11) 0.33106(9) 0.46865(6) 0.0707(3) Uani 1 1 d . . . . .
O4 O -0.0611(2) 0.54255(17) 0.77392(13) 0.0483(6) Uani 1 1 d . . . . .
N8 N 0.3988(2) 0.68632(18) 0.71362(14) 0.0324(6) Uani 1 1 d . . . . .
C41 C 0.3504(3) 0.6256(2) 0.75947(17) 0.0345(7) Uani 1 1 d . . . . .
H41 H 0.375041 0.644972 0.811773 0.041 Uiso 1 1 calc R . . . .
C17 C 0.1872(3) 0.8016(2) 0.75244(19) 0.0412(8) Uani 1 1 d . . . . .
O6 O 0.3745(2) 0.26924(18) 0.77264(13) 0.0527(6) Uani 1 1 d . . . . .
N6 N 0.6486(2) 0.9411(2) 0.79649(16) 0.0470(7) Uani 1 1 d . . . . .
H6 H 0.668995 0.977917 0.754689 0.056 Uiso 1 1 calc R . . . .
C6 C 0.4489(3) 0.3565(3) 0.7611(2) 0.0440(8) Uani 1 1 d . . . . .
C42 C 0.2107(3) 0.4652(2) 0.7835(2) 0.0400(7) Uani 1 1 d . . . . .
O11A O 0.1311(2) 0.39108(18) 0.75581(15) 0.0576(7) Uani 1 1 d . . . . .
C20 C 0.0171(3) 0.6282(2) 0.76321(19) 0.0394(7) Uani 1 1 d . . . . .
N9 N 0.5100(2) 0.80912(19) 0.63061(14) 0.0379(6) Uani 1 1 d . . . . .
N7 N 0.4027(2) 0.89951(19) 0.79120(15) 0.0421(7) Uani 1 1 d . . . . .
H7 H 0.391864 0.877941 0.840282 0.051 Uiso 1 1 calc R . . . .
C31 C 0.5536(3) 0.8611(2) 0.51385(18) 0.0401(7) Uani 1 1 d . . . . .
O9A O -0.2459(3) 0.3032(2) 0.68734(16) 0.0739(8) Uani 1 1 d . . . . .
C22 C 0.1135(3) 0.7411(3) 0.6887(2) 0.0488(9) Uani 1 1 d . . . . .
H22 H 0.121268 0.758977 0.641019 0.059 Uiso 1 1 calc R . . . .
O7A O 0.5816(2) 0.9405(2) 0.40476(14) 0.0582(7) Uani 1 1 d . . . . .
C23 C -0.1181(3) 0.4671(3) 0.7094(2) 0.0475(8) Uani 1 1 d . . . . .
H23A H -0.057453 0.449825 0.681692 0.057 Uiso 1 1 calc R . . . .
H23B H -0.176545 0.495068 0.675623 0.057 Uiso 1 1 calc R . . . .
C8 C 0.5344(3) 0.4742(3) 0.6841(2) 0.0484(9) Uani 1 1 d . . . . .
H8 H 0.541825 0.490838 0.636130 0.058 Uiso 1 1 calc R . . . .
C3 C 0.0340(3) 0.1347(2) 0.88923(19) 0.0424(8) Uani 1 1 d . . . . .
C25 C -0.1307(3) 0.2270(2) 0.88597(19) 0.0433(8) Uani 1 1 d . . . . .
C18 C 0.1694(3) 0.7746(3) 0.82302(19) 0.0461(8) Uani 1 1 d . . . . .
H18 H 0.214942 0.815421 0.867286 0.055 Uiso 1 1 calc R . . . .
C7 C 0.4613(3) 0.3816(3) 0.6899(2) 0.0460(8) Uani 1 1 d . . . . .
H7A H 0.420706 0.336702 0.646255 0.055 Uiso 1 1 calc R . . . .
C19 C 0.0862(3) 0.6892(3) 0.82826(19) 0.0454(8) Uani 1 1 d . . . . .
H19 H 0.076139 0.672231 0.875797 0.055 Uiso 1 1 calc R . . . .
C9 C 0.5962(3) 0.5419(3) 0.7470(2) 0.0466(8) Uani 1 1 d . . . . .
C26 C -0.0435(3) 0.1909(2) 0.85220(19) 0.0438(8) Uani 1 1 d . . . . .
H26 H -0.037198 0.204816 0.803438 0.053 Uiso 1 1 calc R . . . .
C21 C 0.0290(3) 0.6557(3) 0.6928(2) 0.0478(8) Uani 1 1 d . . . . .
H21 H -0.019606 0.616745 0.648691 0.057 Uiso 1 1 calc R . . . .
C5 C 0.2828(3) 0.2149(3) 0.71048(19) 0.0457(8) Uani 1 1 d . . . . .
H5A H 0.318384 0.173814 0.676396 0.055 Uiso 1 1 calc R . . . .
H5B H 0.245618 0.263541 0.682224 0.055 Uiso 1 1 calc R . . . .
C16 C 0.2784(3) 0.8946(3) 0.7460(2) 0.0531(9) Uani 1 1 d . . . . .
H16A H 0.282968 0.895123 0.692864 0.064 Uiso 1 1 calc R . . . .
H16B H 0.249902 0.956174 0.762484 0.064 Uiso 1 1 calc R . . . .
C10 C 0.5852(3) 0.5125(3) 0.8186(2) 0.0537(9) Uani 1 1 d . . . . .
H10 H 0.628159 0.556081 0.862312 0.064 Uiso 1 1 calc R . . . .
C27 C -0.1389(3) 0.2052(3) 0.9589(2) 0.0523(9) Uani 1 1 d . . . . .
H27 H -0.197084 0.228594 0.982306 0.063 Uiso 1 1 calc R . . . .
C24 C -0.2185(3) 0.2856(3) 0.8451(2) 0.0548(9) Uani 1 1 d . . . . .
H24A H -0.278300 0.237544 0.806662 0.066 Uiso 1 1 calc R . . . .
H24B H -0.260990 0.314682 0.881296 0.066 Uiso 1 1 calc R . . . .
C1 C -0.0635(4) 0.1503(3) 0.9962(2) 0.0611(10) Uani 1 1 d . . . . .
H1 H -0.071083 0.135007 1.044465 0.073 Uiso 1 1 calc R . . . .
C2 C 0.0251(4) 0.1169(3) 0.9621(2) 0.0533(9) Uani 1 1 d . . . . .
H2 H 0.079194 0.081984 0.988877 0.064 Uiso 1 1 calc R . . . .
C4 C 0.1221(4) 0.0850(3) 0.8518(2) 0.0560(10) Uani 1 1 d . . . . .
H4A H 0.173154 0.056659 0.890098 0.067 Uiso 1 1 calc R . . . .
H4B H 0.076092 0.027762 0.814100 0.067 Uiso 1 1 calc R . . . .
C12 C 0.7761(3) 0.8163(3) 0.7956(3) 0.0738(13) Uani 1 1 d . . . . .
H12A H 0.845195 0.793337 0.823645 0.089 Uiso 1 1 calc R . . . .
H12B H 0.791995 0.828502 0.745953 0.089 Uiso 1 1 calc R . . . .
C13 C 0.7588(4) 0.9121(3) 0.8368(3) 0.0705(12) Uani 1 1 d . . . . .
H13A H 0.828453 0.966869 0.839556 0.085 Uiso 1 1 calc R . . . .
H13B H 0.750918 0.901701 0.888240 0.085 Uiso 1 1 calc R . . . .
C15 C 0.4694(4) 1.0077(3) 0.8080(3) 0.0648(11) Uani 1 1 d . . . . .
H15A H 0.430761 1.047886 0.840744 0.078 Uiso 1 1 calc R . . . .
H15B H 0.468871 1.037859 0.761228 0.078 Uiso 1 1 calc R . . . .
C11 C 0.6770(3) 0.6407(3) 0.7394(3) 0.0603(11) Uani 1 1 d . . . . .
H11A H 0.760681 0.632666 0.752627 0.072 Uiso 1 1 calc R . . . .
H11B H 0.661290 0.651770 0.686484 0.072 Uiso 1 1 calc R . . . .
C14 C 0.5962(4) 1.0089(3) 0.8465(2) 0.0663(11) Uani 1 1 d . . . . .
H14A H 0.643473 1.078777 0.855311 0.080 Uiso 1 1 calc R . . . .
H14B H 0.597264 0.983756 0.895278 0.080 Uiso 1 1 calc R . . . .
C37 C 0.3646(3) 0.6592(2) 0.63750(17) 0.0355(7) Uani 1 1 d . . . . .
C40 C 0.2656(3) 0.5354(2) 0.73304(18) 0.0358(7) Uani 1 1 d . . . . .
C38 C 0.2789(3) 0.5707(2) 0.60742(19) 0.0432(8) Uani 1 1 d . . . . .
H38 H 0.254266 0.553382 0.554944 0.052 Uiso 1 1 calc R . . . .
C33 C 0.6232(3) 0.9329(3) 0.47131(19) 0.0450(8) Uani 1 1 d . . . . .
C28 C 0.4258(3) 0.7286(2) 0.59108(17) 0.0366(7) Uani 1 1 d . . . . .
C30 C 0.4643(3) 0.7799(3) 0.47368(19) 0.0483(9) Uani 1 1 d . . . . .
H30 H 0.446991 0.771081 0.420760 0.058 Uiso 1 1 calc R . . . .
C29 C 0.4013(3) 0.7126(3) 0.51214(19) 0.0479(8) Uani 1 1 d . . . . .
H29 H 0.342785 0.656737 0.485573 0.057 Uiso 1 1 calc R . . . .
C39 C 0.2298(3) 0.5082(3) 0.65475(19) 0.0437(8) Uani 1 1 d . . . . .
H39 H 0.173021 0.448066 0.634513 0.052 Uiso 1 1 calc R . . . .
C32 C 0.5727(3) 0.8723(2) 0.59215(18) 0.0411(8) Uani 1 1 d . . . . .
H32 H 0.632295 0.926744 0.619687 0.049 Uiso 1 1 calc R . . . .
C34 C 0.8042(4) 1.0596(4) 0.4700(3) 0.0791(14) Uani 1 1 d D U . . .
H34A H 0.758271 1.110897 0.453030 0.095 Uiso 0.758(12) 1 calc R . P A 1
H34B H 0.818822 1.021119 0.425059 0.095 Uiso 0.758(12) 1 calc R . P A 1
H34C H 0.754804 1.090246 0.432387 0.095 Uiso 0.242(12) 1 calc R . P A 2
H34D H 0.859221 1.025782 0.446048 0.095 Uiso 0.242(12) 1 calc R . P A 2
C44 C 0.1924(6) 0.4776(4) 0.9796(3) 0.114(2) Uani 1 1 d . . . . .
H44A H 0.140916 0.526771 0.966499 0.136 Uiso 1 1 calc R . . . .
H44B H 0.270523 0.516715 1.007508 0.136 Uiso 1 1 calc R . . . .
C35 C 0.9251(6) 1.1152(6) 0.5178(4) 0.071(2) Uani 0.758(12) 1 d D U P A 1
H35A H 0.965713 1.066409 0.543735 0.085 Uiso 0.758(12) 1 calc R . P A 1
H35B H 0.976215 1.146178 0.485353 0.085 Uiso 0.758(12) 1 calc R . P A 1
C43 C 0.2094(5) 0.4243(3) 0.9114(2) 0.0788(14) Uani 1 1 d . . . . .
H43A H 0.132633 0.380241 0.885951 0.095 Uiso 1 1 calc R . . . .
H43B H 0.266633 0.379785 0.924578 0.095 Uiso 1 1 calc R . . . .
C36 C 0.9061(8) 1.1961(6) 0.5740(5) 0.093(3) Uani 0.758(12) 1 d D U P A 1
H36A H 0.866096 1.244329 0.548056 0.140 Uiso 0.758(12) 1 calc GR . P A 1
H36B H 0.983088 1.231736 0.604110 0.140 Uiso 0.758(12) 1 calc GR . P A 1
H36C H 0.856620 1.164984 0.606510 0.140 Uiso 0.758(12) 1 calc GR . P A 1
O5 O 0.1076(2) 0.0850(2) 0.69499(15) 0.0690(8) Uani 1 1 d D . . . .
O10 O 0.1973(3) 0.2573(3) 0.40257(18) 0.0979(11) Uani 1 1 d D . . . .
O9 O 0.2532(4) 0.2839(4) 0.5328(2) 0.1418(17) Uani 1 1 d . . . . .
O7 O 0.3374(6) 0.3964(4) 0.4671(3) 0.195(3) Uani 1 1 d . . . . .
O8 O 0.1388(4) 0.3859(4) 0.4744(2) 0.168(2) Uani 1 1 d . . . . .
N2 N 0.1991(3) 0.1533(2) 0.81537(16) 0.0464(7) Uani 1 1 d . . . . .
H2A H 0.254471 0.201149 0.843530 0.056 Uiso 1 1 calc R . . . .
N1 N -0.1611(3) 0.3682(2) 0.80903(17) 0.0512(7) Uani 1 1 d . . . . .
H1A H -0.110392 0.418775 0.837870 0.061 Uiso 1 1 calc R . . . .
C45 C 0.1884(3) 0.1457(3) 0.7401(2) 0.0462(8) Uani 1 1 d . . . . .
C46 C -0.1813(3) 0.3712(3) 0.7349(2) 0.0488(9) Uani 1 1 d . . . . .
N3 N 0.2527(3) 0.4888(2) 0.85810(17) 0.0549(8) Uani 1 1 d . . . . .
H3 H 0.307080 0.543856 0.875135 0.066 Uiso 1 1 calc R . . . .
N4 N 0.7299(3) 0.9887(2) 0.50734(17) 0.0591(8) Uani 1 1 d . . . . .
H4 H 0.756039 0.982791 0.554198 0.071 Uiso 1 1 calc R . . . .
N5 N 0.6631(2) 0.7347(2) 0.78683(17) 0.0500(7) Uani 1 1 d . . . . .
H5 H 0.657208 0.716360 0.837490 0.060 Uiso 1 1 calc R . . . .
C47 C 0.5133(3) 0.4217(3) 0.8256(2) 0.0496(9) Uani 1 1 d . . . . .
H47 H 0.507643 0.403854 0.873574 0.059 Uiso 1 1 calc R . . . .
Cl1 Cl 0.5054(6) 0.7634(5) 0.9832(3) 0.0660(14) Uani 0.627(10) 1 d D U P B 1
O8A O 0.5746(15) 0.7608(10) 0.9283(8) 0.236(9) Uani 0.627(10) 1 d D . P B 1
O6A O 0.5716(11) 0.7909(8) 1.0517(4) 0.157(5) Uani 0.627(10) 1 d D . P B 1
O10A O 0.4176(11) 0.6773(9) 0.9762(7) 0.191(6) Uani 0.627(10) 1 d D . P B 1
O12A O 0.4420(8) 0.8456(7) 0.9682(6) 0.171(5) Uani 0.627(10) 1 d D . P B 1
C1A C 0.1374(5) 0.4105(4) 1.0307(3) 0.0978(18) Uani 1 1 d . . . . .
H1AA H 0.055136 0.379304 1.006657 0.147 Uiso 1 1 calc GR . . . .
H1AB H 0.138201 0.451525 1.077829 0.147 Uiso 1 1 calc GR . . . .
H1AC H 0.183276 0.357492 1.040428 0.147 Uiso 1 1 calc GR . . . .
O14 O 0.1245(3) 0.0462(3) 0.3392(2) 0.1008(11) Uani 1 1 d . . . . .
H14C H 0.116831 0.105469 0.358154 0.151 Uiso 1 1 d DG . . . .
H14D H 0.052942 0.010021 0.329857 0.151 Uiso 1 1 d DG . . . .
O1B O 0.6463(3) 1.0973(2) 0.69011(17) 0.0746(8) Uani 1 1 d . . . . .
H1BA H 0.583555 1.096973 0.656423 0.112 Uiso 1 1 d G . . . .
H1BB H 0.695119 1.152382 0.687304 0.112 Uiso 1 1 d G . . . .
Cl1A Cl 0.5238(11) 0.7556(9) 0.9814(5) 0.067(2) Uani 0.373(10) 1 d D U P B 2
O8B O 0.5104(15) 0.7860(11) 0.9144(5) 0.106(5) Uani 0.373(10) 1 d D U P B 2
O6B O 0.6311(12) 0.7722(14) 1.0228(9) 0.137(5) Uani 0.373(10) 1 d D U P B 2
O10B O 0.4879(14) 0.6458(9) 0.9667(9) 0.112(4) Uani 0.373(10) 1 d D U P B 2
O12B O 0.4496(17) 0.7863(15) 1.0314(9) 0.169(6) Uani 0.373(10) 1 d D U P B 2
C35A C 0.873(3) 1.1406(19) 0.5388(12) 0.097(10) Uani 0.242(12) 1 d D U P A 2
H35C H 0.814787 1.156980 0.568423 0.116 Uiso 0.242(12) 1 calc R . P A 2
H35D H 0.929485 1.107744 0.570409 0.116 Uiso 0.242(12) 1 calc R . P A 2
C36A C 0.942(2) 1.2384(17) 0.5250(16) 0.120(11) Uani 0.242(12) 1 d D U P A 2
H36D H 0.897513 1.262117 0.482005 0.180 Uiso 0.242(12) 1 calc GR . P A 2
H36E H 1.019230 1.228242 0.514718 0.180 Uiso 0.242(12) 1 calc GR . P A 2
H36F H 0.955145 1.289059 0.569088 0.180 Uiso 0.242(12) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N8 1.979(2) . ?
Cu1 N6 2.004(3) . ?
Cu1 N9 2.172(2) . ?
Cu1 N7 2.104(3) . ?
Cu1 N5 2.093(3) . ?
Cl3 O10 1.412(3) . ?
Cl3 O9 1.375(4) . ?
Cl3 O7 1.374(5) . ?
Cl3 O8 1.390(4) . ?
O4 C20 1.371(4) . ?
O4 C23 1.429(4) . ?
N8 C41 1.336(4) . ?
N8 C37 1.351(4) . ?
C41 C40 1.382(4) . ?
C17 C22 1.379(5) . ?
C17 C18 1.397(5) . ?
C17 C16 1.498(5) . ?
O6 C6 1.370(4) . ?
O6 C5 1.421(4) . ?
N6 C13 1.468(5) . ?
N6 C14 1.484(5) . ?
C6 C7 1.385(5) . ?
C6 C47 1.381(5) . ?
C42 O11A 1.211(4) . ?
C42 C40 1.505(4) . ?
C42 N3 1.329(4) . ?
C20 C19 1.379(5) . ?
C20 C21 1.380(5) . ?
N9 C28 1.346(4) . ?
N9 C32 1.336(4) . ?
N7 C16 1.491(4) . ?
N7 C15 1.475(4) . ?
C31 C33 1.494(5) . ?
C31 C30 1.385(5) . ?
C31 C32 1.378(4) . ?
O9A C46 1.214(4) . ?
C22 C21 1.372(5) . ?
O7A C33 1.229(4) . ?
C23 C46 1.506(5) . ?
C8 C7 1.384(5) . ?
C8 C9 1.369(5) . ?
C3 C26 1.380(5) . ?
C3 C2 1.378(5) . ?
C3 C4 1.514(5) . ?
C25 C26 1.387(5) . ?
C25 C27 1.391(5) . ?
C25 C24 1.507(5) . ?
C18 C19 1.369(5) . ?
C9 C10 1.407(5) . ?
C9 C11 1.499(5) . ?
C5 C45 1.500(5) . ?
C10 C47 1.366(5) . ?
C27 C1 1.353(5) . ?
C24 N1 1.451(4) . ?
C1 C2 1.389(5) . ?
C4 N2 1.442(4) . ?
C12 C13 1.468(6) . ?
C12 N5 1.506(5) . ?
C15 C14 1.486(6) . ?
C11 N5 1.488(5) . ?
C37 C38 1.382(4) . ?
C37 C28 1.477(4) . ?
C40 C39 1.388(4) . ?
C38 C39 1.373(5) . ?
C33 N4 1.325(4) . ?
C28 C29 1.388(4) . ?
C30 C29 1.371(5) . ?
C34 C35 1.509(7) . ?
C34 N4 1.455(5) . ?
C34 C35A 1.548(17) . ?
C44 C43 1.419(6) . ?
C44 C1A 1.489(6) . ?
C35 C36 1.474(10) . ?
C43 N3 1.446(5) . ?
O5 C45 1.224(4) . ?
N2 C45 1.334(4) . ?
N1 C46 1.321(5) . ?
Cl1 O8A 1.376(10) . ?
Cl1 O6A 1.306(7) . ?
Cl1 O10A 1.360(8) . ?
Cl1 O12A 1.433(9) . ?
Cl1A O8B 1.303(11) . ?
Cl1A O6B 1.284(12) . ?
Cl1A O10B 1.426(12) . ?
Cl1A O12B 1.422(13) . ?
C35A C36A 1.464(18) . ?

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
N8 Cu1 N6 177.57(11) . . ?
N8 Cu1 N9 78.86(10) . . ?
N8 Cu1 N7 95.17(10) . . ?
N8 Cu1 N5 94.70(10) . . ?
N6 Cu1 N9 103.57(11) . . ?
N6 Cu1 N7 83.97(11) . . ?
N6 Cu1 N5 84.74(11) . . ?
N7 Cu1 N9 111.14(10) . . ?
N5 Cu1 N9 104.36(11) . . ?
N5 Cu1 N7 144.36(12) . . ?
O9 Cl3 O10 110.7(3) . . ?
O9 Cl3 O8 108.8(3) . . ?
O7 Cl3 O10 109.5(3) . . ?
O7 Cl3 O9 106.1(4) . . ?
O7 Cl3 O8 111.0(4) . . ?
O8 Cl3 O10 110.6(2) . . ?
C20 O4 C23 118.3(3) . . ?
C41 N8 Cu1 122.7(2) . . ?
C41 N8 C37 119.2(3) . . ?
C37 N8 Cu1 118.1(2) . . ?
N8 C41 C40 123.3(3) . . ?
C22 C17 C18 117.0(3) . . ?
C22 C17 C16 121.2(3) . . ?
C18 C17 C16 121.8(3) . . ?
C6 O6 C5 118.3(3) . . ?
C13 N6 Cu1 109.6(2) . . ?
C13 N6 C14 112.7(3) . . ?
C14 N6 Cu1 108.8(2) . . ?
O6 C6 C7 123.9(3) . . ?
O6 C6 C47 116.2(3) . . ?
C47 C6 C7 119.9(3) . . ?
O11A C42 C40 120.0(3) . . ?
O11A C42 N3 122.7(3) . . ?
N3 C42 C40 117.3(3) . . ?
O4 C20 C19 116.1(3) . . ?
O4 C20 C21 124.1(3) . . ?
C19 C20 C21 119.8(3) . . ?
C28 N9 Cu1 111.9(2) . . ?
C32 N9 Cu1 129.6(2) . . ?
C32 N9 C28 118.5(3) . . ?
C16 N7 Cu1 121.9(2) . . ?
C15 N7 Cu1 105.7(2) . . ?
C15 N7 C16 109.8(3) . . ?
C30 C31 C33 119.3(3) . . ?
C32 C31 C33 123.1(3) . . ?
C32 C31 C30 117.5(3) . . ?
C21 C22 C17 122.5(3) . . ?
O4 C23 C46 110.0(3) . . ?
C9 C8 C7 122.0(3) . . ?
C26 C3 C4 123.3(3) . . ?
C2 C3 C26 118.4(3) . . ?
C2 C3 C4 118.2(3) . . ?
C26 C25 C27 118.4(3) . . ?
C26 C25 C24 122.0(3) . . ?
C27 C25 C24 119.6(3) . . ?
C19 C18 C17 121.3(3) . . ?
C8 C7 C6 119.4(3) . . ?
C18 C19 C20 120.1(3) . . ?
C8 C9 C10 117.2(3) . . ?
C8 C9 C11 121.0(3) . . ?
C10 C9 C11 121.7(4) . . ?
C3 C26 C25 121.6(3) . . ?
C22 C21 C20 119.2(3) . . ?
O6 C5 C45 109.3(3) . . ?
N7 C16 C17 114.4(3) . . ?
C47 C10 C9 121.8(4) . . ?
C1 C27 C25 121.0(3) . . ?
N1 C24 C25 113.7(3) . . ?
C27 C1 C2 119.8(3) . . ?
C3 C2 C1 120.9(4) . . ?
N2 C4 C3 114.9(3) . . ?
C13 C12 N5 108.9(3) . . ?
C12 C13 N6 109.0(3) . . ?
N7 C15 C14 108.5(3) . . ?
N5 C11 C9 115.5(3) . . ?
N6 C14 C15 107.9(3) . . ?
N8 C37 C38 120.4(3) . . ?
N8 C37 C28 115.7(3) . . ?
C38 C37 C28 123.9(3) . . ?
C41 C40 C42 124.2(3) . . ?
C41 C40 C39 117.4(3) . . ?
C39 C40 C42 118.4(3) . . ?
C39 C38 C37 120.2(3) . . ?
O7A C33 C31 120.6(3) . . ?
O7A C33 N4 121.0(3) . . ?
N4 C33 C31 118.4(3) . . ?
N9 C28 C37 115.4(3) . . ?
N9 C28 C29 121.2(3) . . ?
C29 C28 C37 123.3(3) . . ?
C29 C30 C31 119.8(3) . . ?
C30 C29 C28 119.4(3) . . ?
C38 C39 C40 119.5(3) . . ?
N9 C32 C31 123.5(3) . . ?
N4 C34 C35 115.8(4) . . ?
N4 C34 C35A 100.7(8) . . ?
C43 C44 C1A 115.0(4) . . ?
C36 C35 C34 109.6(6) . . ?
C44 C43 N3 115.7(4) . . ?
C45 N2 C4 123.1(3) . . ?
C46 N1 C24 124.5(3) . . ?
O5 C45 C5 119.3(3) . . ?
O5 C45 N2 123.4(3) . . ?
N2 C45 C5 117.2(3) . . ?
O9A C46 C23 119.1(3) . . ?
O9A C46 N1 124.9(4) . . ?
N1 C46 C23 116.0(3) . . ?
C42 N3 C43 121.7(3) . . ?
C33 N4 C34 122.0(3) . . ?
C12 N5 Cu1 103.2(2) . . ?
C11 N5 Cu1 121.4(2) . . ?
C11 N5 C12 108.7(3) . . ?
C10 C47 C6 119.6(3) . . ?
O8A Cl1 O12A 104.1(8) . . ?
O6A Cl1 O8A 112.4(10) . . ?
O6A Cl1 O10A 114.1(8) . . ?
O6A Cl1 O12A 105.8(7) . . ?
O10A Cl1 O8A 113.8(9) . . ?
O10A Cl1 O12A 105.5(9) . . ?
O8B Cl1A O10B 104.9(11) . . ?
O8B Cl1A O12B 118.1(13) . . ?
O6B Cl1A O8B 118.3(13) . . ?
O6B Cl1A O10B 104.7(12) . . ?
O6B Cl1A O12B 104.8(12) . . ?
O12B Cl1A O10B 104.3(11) . . ?
C36A C35A C34 119.1(18) . . ?

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

data_MC_ZnII_L2
_database_code_depnum_ccdc_archive 'CCDC 1562610'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H49 N7 O4 Zn, 2(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C42 H55 Cl2 N7 O15 Zn'
_chemical_formula_weight         1034.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.565(3)
_cell_length_b                   19.148(3)
_cell_length_c                   31.764(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9467(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.80

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             4328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.707
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109156
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.282
_diffrn_reflns_theta_max         25.141
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             8443
_reflns_number_gt                5917
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1099P)²+13.4803P] 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         8443
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.2001
_refine_ls_wR_factor_gt          0.1769
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.33056(3) 0.86980(3) 0.37336(2) 0.04171(18) Uani 1 1 d . . . . .
Cl2 Cl 0.78452(8) 0.80865(7) 0.28825(4) 0.0613(3) Uani 1 1 d . . . . .
Cl1 Cl 0.23386(10) 0.57425(8) 0.44990(6) 0.0882(5) Uani 1 1 d . . . . .
C16 C 0.4205(3) 0.7628(2) 0.44952(13) 0.0440(10) Uani 1 1 d . . . . .
O1 O 0.6863(2) 0.75688(19) 0.45485(10) 0.0587(9) Uani 1 1 d . . . . .
C13 C 0.5991(3) 0.7537(2) 0.45269(13) 0.0472(11) Uani 1 1 d . . . . .
C14 C 0.5530(3) 0.7078(2) 0.42773(14) 0.0476(11) Uani 1 1 d . . . . .
H14 H 0.5811 0.6738 0.4120 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4643(3) 0.7133(2) 0.42650(14) 0.0451(10) Uani 1 1 d . . . . .
H15 H 0.4333 0.6827 0.4096 0.054 Uiso 1 1 calc R U . . .
C5 C 0.9454(3) 0.9709(2) 0.37214(13) 0.0468(11) Uani 1 1 d . . . . .
C2 C 1.0013(3) 0.9423(3) 0.45310(15) 0.0539(12) Uani 1 1 d . . . . .
H2 H 1.0210 0.9327 0.4801 0.065 Uiso 1 1 calc R U . . .
C11 C 0.8274(3) 0.7421(3) 0.42563(16) 0.0551(12) Uani 1 1 d . . . . .
C18 C 0.5558(3) 0.8017(2) 0.47713(14) 0.0513(11) Uani 1 1 d . . . . .
H18 H 0.5864 0.8316 0.4946 0.062 Uiso 1 1 calc R U . . .
C19 C 0.3245(3) 0.7678(2) 0.44699(16) 0.0535(12) Uani 1 1 d . . . . .
H19A H 0.3035 0.7338 0.4268 0.064 Uiso 1 1 calc R U . . .
H19B H 0.3001 0.7563 0.4742 0.064 Uiso 1 1 calc R U . . .
C4 C 0.9220(3) 0.9092(2) 0.39229(14) 0.0471(11) Uani 1 1 d . . . . .
H4 H 0.8871 0.8772 0.3784 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9501(3) 0.8949(2) 0.43273(14) 0.0471(10) Uani 1 1 d . . . . .
C6 C 0.9955(3) 1.0179(2) 0.39343(16) 0.0539(12) Uani 1 1 d . . . . .
H6 H 1.0106 1.0598 0.3806 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4684(3) 0.8055(2) 0.47585(14) 0.0510(11) Uani 1 1 d . . . . .
H17 H 0.4403 0.8375 0.4930 0.061 Uiso 1 1 calc R U . . .
C8 C 0.9172(3) 0.9849(3) 0.32784(15) 0.0594(13) Uani 1 1 d . . . . .
H8A H 0.9520 1.0224 0.3164 0.071 Uiso 1 1 calc R U . . .
H8B H 0.9278 0.9436 0.3110 0.071 Uiso 1 1 calc R U . . .
C26 C 0.5483(3) 0.9635(3) 0.28443(14) 0.0559(12) Uani 1 1 d . . . . .
H26 H 0.5857 0.9335 0.2705 0.067 Uiso 1 1 calc R U . . .
C25 C 0.4601(4) 0.9521(3) 0.28339(15) 0.0608(14) Uani 1 1 d . . . . .
H25 H 0.4388 0.9141 0.2685 0.073 Uiso 1 1 calc R U . . .
C21 C 0.1611(3) 0.8071(3) 0.39825(19) 0.0677(15) Uani 1 1 d . . . . .
H21A H 0.1683 0.7570 0.4014 0.081 Uiso 1 1 calc R U . . .
H21B H 0.1000 0.8168 0.3971 0.081 Uiso 1 1 calc R U . . .
C1 C 1.0238(3) 1.0039(3) 0.43373(17) 0.0630(14) Uani 1 1 d . . . . .
H1 H 1.0580 1.0361 0.4478 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5793(3) 1.0201(3) 0.30653(15) 0.0539(12) Uani 1 1 d . . . . .
C9 C 0.7998(3) 1.0673(3) 0.33588(16) 0.0563(12) Uani 1 1 d . . . . .
C10 C 0.7051(4) 1.0799(3) 0.33160(17) 0.0623(13) Uani 1 1 d . . . . .
H10A H 0.6787 1.0805 0.3593 0.075 Uiso 1 1 calc R U . . .
H10B H 0.6953 1.1250 0.3185 0.075 Uiso 1 1 calc R U . . .
C24 C 0.4035(3) 0.9958(3) 0.30388(17) 0.0613(13) Uani 1 1 d . . . . .
C22 C 0.1842(3) 0.9544(3) 0.3499(2) 0.0745(17) Uani 1 1 d . . . . .
H22A H 0.1576 0.9901 0.3326 0.089 Uiso 1 1 calc R U . . .
H22B H 0.1656 0.9613 0.3788 0.089 Uiso 1 1 calc R U . . .
C23 C 0.3096(4) 0.9803(4) 0.30396(19) 0.0761(17) Uani 1 1 d . . . . .
H23A H 0.2979 0.9420 0.2847 0.091 Uiso 1 1 calc R U . . .
H23B H 0.2782 1.0209 0.2942 0.091 Uiso 1 1 calc R U . . .
C7 C 0.9305(3) 0.8266(3) 0.45389(16) 0.0614(13) Uani 1 1 d . . . . .
H7A H 0.9713 0.7920 0.4440 0.074 Uiso 1 1 calc R U . . .
H7B H 0.9393 0.8322 0.4839 0.074 Uiso 1 1 calc R U . . .
C29 C 0.4373(4) 1.0529(3) 0.32457(19) 0.0680(14) Uani 1 1 d . . . . .
H29 H 0.3999 1.0840 0.3376 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5236(4) 1.0655(3) 0.32652(18) 0.0638(14) Uani 1 1 d . . . . .
H28 H 0.5446 1.1040 0.3411 0.077 Uiso 1 1 calc R U . . .
C20 C 0.1991(3) 0.8432(3) 0.43563(17) 0.0637(14) Uani 1 1 d . . . . .
H20A H 0.1813 0.8918 0.4358 0.076 Uiso 1 1 calc R U . . .
H20B H 0.1783 0.8215 0.4613 0.076 Uiso 1 1 calc R U . . .
C36 C 0.5203(3) 0.8705(2) 0.37289(12) 0.0398(9) Uani 1 1 d . . . . .
C31 C 0.4939(3) 0.8120(2) 0.34547(12) 0.0396(9) Uani 1 1 d . . . . .
C40 C 0.4758(3) 0.9605(2) 0.41574(15) 0.0536(12) Uani 1 1 d . . . . .
H40 H 0.4308 0.9860 0.4274 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5583(3) 0.9795(3) 0.42591(16) 0.0556(12) Uani 1 1 d . . . . .
C35 C 0.3811(3) 0.7476(2) 0.31921(14) 0.0518(11) Uani 1 1 d . . . . .
H35 H 0.3222 0.7406 0.3167 0.062 Uiso 1 1 calc R U . . .
C33 C 0.4361(4) 0.7007(2) 0.29961(14) 0.0559(13) Uani 1 1 d . . . . .
C32 C 0.5218(4) 0.7134(3) 0.30299(15) 0.0617(14) Uani 1 1 d . . . . .
H32 H 0.5605 0.6841 0.2894 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6056(3) 0.8871(3) 0.38141(14) 0.0510(11) Uani 1 1 d . . . . .
H37 H 0.6499 0.8618 0.3690 0.061 Uiso 1 1 calc R U . . .
C38 C 0.6236(3) 0.9410(3) 0.40826(16) 0.0563(12) Uani 1 1 d . . . . .
H38 H 0.6804 0.9518 0.4146 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5519(3) 0.7686(3) 0.32615(14) 0.0522(12) Uani 1 1 d . . . . .
H30 H 0.6106 0.7766 0.3287 0.063 Uiso 1 1 calc R U . . .
C41 C 0.5741(4) 1.0410(3) 0.4549(2) 0.0812(18) Uani 1 1 d . . . . .
H41A H 0.5825 1.0825 0.4383 0.122 Uiso 1 1 calc R U . . .
H41B H 0.6243 1.0324 0.4716 0.122 Uiso 1 1 calc R U . . .
H41C H 0.5253 1.0473 0.4730 0.122 Uiso 1 1 calc R U . . .
C34 C 0.3990(5) 0.6402(3) 0.2757(2) 0.094(2) Uani 1 1 d . . . . .
H34A H 0.3988 0.6507 0.2461 0.140 Uiso 1 1 calc R U . . .
H34B H 0.3412 0.6318 0.2850 0.140 Uiso 1 1 calc R U . . .
H34C H 0.4332 0.5993 0.2806 0.140 Uiso 1 1 calc R U . . .
N2 N 0.4562(2) 0.90743(18) 0.38997(11) 0.0424(8) Uani 1 1 d . . . . .
N1 N 0.4088(2) 0.80194(18) 0.34137(11) 0.0416(8) Uani 1 1 d . . . . .
N4 N 0.8277(3) 1.0038(2) 0.32405(13) 0.0573(10) Uani 1 1 d . . . . .
H4A H 0.7917 0.9740 0.3141 0.069 Uiso 1 1 calc R U . . .
N3 N 0.8447(3) 0.8001(2) 0.44711(13) 0.0564(10) Uani 1 1 d . . . . .
H3 H 0.8023 0.8231 0.4576 0.068 Uiso 1 1 calc R U . . .
O2 O 0.6671(2) 1.02625(19) 0.30663(12) 0.0647(9) Uani 1 1 d . . . . .
C42 C 0.7366(3) 0.7171(3) 0.42507(16) 0.0585(12) Uani 1 1 d . . . . .
H42A H 0.7129 0.7225 0.3970 0.070 Uiso 1 1 calc R U . . .
H42B H 0.7347 0.6680 0.4324 0.070 Uiso 1 1 calc R U . . .
O4 O 0.8824(3) 0.7081(2) 0.40697(14) 0.0789(11) Uani 1 1 d . . . . .
O3 O 0.8464(3) 1.1121(2) 0.35026(14) 0.0772(11) Uani 1 1 d . . . . .
N5 N 0.2944(2) 0.83905(19) 0.43421(12) 0.0477(9) Uani 1 1 d . . . . .
H5 H 0.3177 0.8731 0.4543 0.057 Uiso 1 1 calc R U . . .
N6 N 0.2014(2) 0.8297(2) 0.35849(13) 0.0557(10) Uani 1 1 d . . . . .
H6A H 0.2077 0.7887 0.3402 0.067 Uiso 1 1 calc R U . . .
C1C C 0.1566(3) 0.8837(3) 0.3351(2) 0.0723(16) Uani 1 1 d . . . . .
H7C H 0.0951 0.8785 0.3389 0.087 Uiso 1 1 calc R U . . .
H7D H 0.1691 0.8789 0.3053 0.087 Uiso 1 1 calc R U . . .
N8 N 0.2793(2) 0.9609(2) 0.34745(13) 0.0568(10) Uani 1 1 d . . . . .
H8 H 0.2957 0.9994 0.3662 0.068 Uiso 1 1 calc R U . . .
O7 O 0.8733(3) 0.8126(3) 0.27762(16) 0.1055(15) Uani 1 1 d . . . . .
O6 O 0.7428(5) 0.8671(4) 0.2779(4) 0.222(5) Uani 1 1 d . . . . .
O5 O 0.7762(4) 0.8049(5) 0.33176(16) 0.166(3) Uani 1 1 d . . . . .
O8 O 0.7453(4) 0.7517(4) 0.2716(2) 0.165(3) Uani 1 1 d . . . . .
O11 O 0.2284(3) 0.5020(2) 0.4465(2) 0.1211(19) Uani 1 1 d . . . . .
O12 O 0.2851(5) 0.5968(3) 0.4813(3) 0.186(4) Uani 1 1 d . . . . .
O10 O 0.1555(4) 0.6063(4) 0.4457(3) 0.169(3) Uani 1 1 d . . . . .
O9 O 0.2812(6) 0.5953(4) 0.4107(3) 0.184(3) Uani 1 1 d . . . . .
O14 O 0.6577(3) 0.7090(3) 0.19547(16) 0.1026(15) Uani 1 1 d . . . . .
O13 O 0.9921(3) 0.7465(3) 0.33593(17) 0.1043(15) Uani 1 1 d . . . . .
O15 O 0.3054(5) 0.4536(4) 0.5401(3) 0.200(4) 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
Zn1 N1 2.050(3) . ?
Zn1 N8 2.088(4) . ?
Zn1 N5 2.097(4) . ?
Zn1 N2 2.150(4) . ?
Zn1 N6 2.204(4) . ?
Cl2 O6 1.335(6) . ?
Cl2 O8 1.356(5) . ?
Cl2 O5 1.390(5) . ?
Cl2 O7 1.424(4) . ?
Cl1 O12 1.348(6) . ?
Cl1 O10 1.372(6) . ?
Cl1 O11 1.390(5) . ?
Cl1 O9 1.503(7) . ?
C16 C15 1.377(6) . ?
C16 C17 1.388(6) . ?
C16 C19 1.499(6) . ?
O1 C13 1.361(5) . ?
O1 C42 1.445(6) . ?
C13 C18 1.379(6) . ?
C13 C14 1.384(6) . ?
C14 C15 1.386(6) . ?
C5 C6 1.370(6) . ?
C5 C4 1.392(6) . ?
C5 C8 1.498(7) . ?
C2 C3 1.370(6) . ?
C2 C1 1.376(7) . ?
C11 O4 1.228(6) . ?
C11 N3 1.330(7) . ?
C11 C42 1.492(7) . ?
C18 C17 1.362(7) . ?
C19 N5 1.498(6) . ?
C4 C3 1.384(6) . ?
C3 C7 1.501(7) . ?
C6 C1 1.380(7) . ?
C8 N4 1.445(6) . ?
C26 C27 1.379(7) . ?
C26 C25 1.391(7) . ?
C25 C24 1.378(8) . ?
C21 N6 1.475(7) . ?
C21 C20 1.496(8) . ?
C27 O2 1.371(6) . ?
C27 C28 1.382(7) . ?
C9 O3 1.213(6) . ?
C9 N4 1.343(6) . ?
C9 C10 1.500(7) . ?
C10 O2 1.427(6) . ?
C24 C29 1.381(8) . ?
C24 C23 1.492(8) . ?
C22 N8 1.487(6) . ?
C22 C1C 1.497(8) . ?
C23 N8 1.506(7) . ?
C7 N3 1.446(6) . ?
C29 C28 1.367(8) . ?
C20 N5 1.487(6) . ?
C36 N2 1.338(5) . ?
C36 C37 1.392(6) . ?
C36 C31 1.476(6) . ?
C31 N1 1.345(5) . ?
C31 C30 1.372(6) . ?
C40 N2 1.340(6) . ?
C40 C39 1.373(7) . ?
C39 C38 1.375(7) . ?
C39 C41 1.516(7) . ?
C35 N1 1.328(6) . ?
C35 C33 1.388(6) . ?
C33 C32 1.360(8) . ?
C33 C34 1.501(7) . ?
C32 C30 1.372(7) . ?
C37 C38 1.368(7) . ?
N6 C1C 1.452(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
N1 Zn1 N8 124.15(15) . . ?
N1 Zn1 N5 115.98(14) . . ?
N8 Zn1 N5 119.69(15) . . ?
N1 Zn1 N2 78.11(14) . . ?
N8 Zn1 N2 99.45(14) . . ?
N5 Zn1 N2 96.43(14) . . ?
N1 Zn1 N6 102.38(15) . . ?
N8 Zn1 N6 81.85(16) . . ?
N5 Zn1 N6 81.65(16) . . ?
N2 Zn1 N6 178.05(15) . . ?
O6 Cl2 O8 111.0(6) . . ?
O6 Cl2 O5 104.1(6) . . ?
O8 Cl2 O5 107.7(5) . . ?
O6 Cl2 O7 111.7(4) . . ?
O8 Cl2 O7 112.7(3) . . ?
O5 Cl2 O7 109.2(3) . . ?
O12 Cl1 O10 117.0(5) . . ?
O12 Cl1 O11 114.4(4) . . ?
O10 Cl1 O11 112.6(4) . . ?
O12 Cl1 O9 103.7(6) . . ?
O10 Cl1 O9 103.6(6) . . ?
O11 Cl1 O9 103.4(4) . . ?
C15 C16 C17 117.3(4) . . ?
C15 C16 C19 120.6(4) . . ?
C17 C16 C19 122.0(4) . . ?
C13 O1 C42 118.9(4) . . ?
O1 C13 C18 115.4(4) . . ?
O1 C13 C14 125.1(4) . . ?
C18 C13 C14 119.4(4) . . ?
C13 C14 C15 119.0(4) . . ?
C16 C15 C14 122.1(4) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 C8 120.8(4) . . ?
C4 C5 C8 120.5(4) . . ?
C3 C2 C1 120.3(5) . . ?
O4 C11 N3 123.4(5) . . ?
O4 C11 C42 119.0(5) . . ?
N3 C11 C42 117.7(5) . . ?
C17 C18 C13 120.5(4) . . ?
N5 C19 C16 112.6(4) . . ?
C3 C4 C5 120.8(4) . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 C7 118.9(4) . . ?
C4 C3 C7 121.6(4) . . ?
C5 C6 C1 120.7(5) . . ?
C18 C17 C16 121.5(4) . . ?
N4 C8 C5 113.9(4) . . ?
C27 C26 C25 118.8(5) . . ?
C24 C25 C26 121.7(5) . . ?
N6 C21 C20 112.1(4) . . ?
C2 C1 C6 120.1(5) . . ?
O2 C27 C26 114.6(5) . . ?
O2 C27 C28 124.8(5) . . ?
C26 C27 C28 120.6(5) . . ?
O3 C9 N4 123.6(5) . . ?
O3 C9 C10 120.4(5) . . ?
N4 C9 C10 115.9(4) . . ?
O2 C10 C9 110.0(4) . . ?
C25 C24 C29 117.5(5) . . ?
C25 C24 C23 120.5(5) . . ?
C29 C24 C23 122.0(6) . . ?
N8 C22 C1C 110.2(5) . . ?
C24 C23 N8 110.9(4) . . ?
N3 C7 C3 115.3(4) . . ?
C28 C29 C24 122.4(5) . . ?
C29 C28 C27 119.1(5) . . ?
N5 C20 C21 110.2(4) . . ?
N2 C36 C37 120.7(4) . . ?
N2 C36 C31 115.7(4) . . ?
C37 C36 C31 123.6(4) . . ?
N1 C31 C30 121.2(4) . . ?
N1 C31 C36 116.1(4) . . ?
C30 C31 C36 122.7(4) . . ?
N2 C40 C39 123.8(5) . . ?
C40 C39 C38 117.0(5) . . ?
C40 C39 C41 120.0(5) . . ?
C38 C39 C41 123.0(5) . . ?
N1 C35 C33 123.1(5) . . ?
C32 C33 C35 117.0(5) . . ?
C32 C33 C34 123.7(5) . . ?
C35 C33 C34 119.3(5) . . ?
C33 C32 C30 121.0(4) . . ?
C38 C37 C36 119.3(5) . . ?
C37 C38 C39 120.4(5) . . ?
C31 C30 C32 118.8(5) . . ?
C36 N2 C40 118.7(4) . . ?
C36 N2 Zn1 113.6(3) . . ?
C40 N2 Zn1 127.6(3) . . ?
C35 N1 C31 118.8(4) . . ?
C35 N1 Zn1 124.6(3) . . ?
C31 N1 Zn1 116.5(3) . . ?
C9 N4 C8 120.9(4) . . ?
C11 N3 C7 123.8(4) . . ?
C27 O2 C10 118.4(4) . . ?
O1 C42 C11 109.7(4) . . ?
C20 N5 C19 110.6(4) . . ?
C20 N5 Zn1 106.3(3) . . ?
C19 N5 Zn1 114.9(3) . . ?
C1C N6 C21 116.3(4) . . ?
C1C N6 Zn1 107.4(3) . . ?
C21 N6 Zn1 107.9(3) . . ?
N6 C1C C22 110.2(4) . . ?
C22 N8 C23 112.4(4) . . ?
C22 N8 Zn1 106.8(3) . . ?
C23 N8 Zn1 116.6(3) . . ?

_refine_diff_density_max         1.284
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-4

# start Validation Reply Form
_vrf_PLAT306_MC_ZnII_L2          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O13 Check 
RESPONSE: Since the H-atoms attached with the O atom of the solvents 
cannot be located within difference Fourier map, we are unable to fix 
them. It is mentioned in the text that these crystals are isolated very 
hardly from the mixture of multiple components as facile ternary 
complexation is not occuring. For this reason, SQUEZZE operation is 
avoided because sufficient amount of crystals can not be isolated for 
TGA and DSC studies to support the SQUEZZE operation.
Although, the calculated moiety formula is written as 
"C42 H49 N7 O4 Zn, 2(Cl O4), 3(O)" in the Check CIF,
the 3(O) does not indicate the presence of three oxide ions.
These are three water molecules. The metal ion is present in the +2
oxidation state, where the two perchlorate counter anions are
balancing the di positive charge. However, we have tried to adjust 
it in modified CIF so as to imcorporate the non-fixed atoms to the 
reported sum and moiety formula. After adjusting the molecular formula 
in INS file, we have refined the structure,
and new set of molecular weight, density, F00 value appears
which are quite difference from the calculated value. 
We have put those values in modified CIF, 
crystallographic table as obtained upon refinement. 
;
# end Validation Reply Form

