# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_f-3001b_sqd
_database_code_depnum_ccdc_archive 'CCDC 1479005'
_audit_update_record             
;
2018-07-06 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;
_audit_creation_date             2017-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 N14 O Zn2, 2(N O3), O'
_chemical_formula_sum            'C54 H42 N13.50 O8 Zn2'
_chemical_formula_weight         1138.75
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   30.9656(6)
_cell_length_b                   15.6428(3)
_cell_length_c                   29.8532(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.368(2)
_cell_angle_gamma                90
_cell_volume                     13274.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4900
_cell_measurement_theta_min      5.1250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26092
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.779
_diffrn_reflns_theta_min         4.103
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10381
_reflns_number_total             13627
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         13184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.071
_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)+(0.0980P)²+0.9940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O01C(0.75) O01O(0.75) O02E(0.75) O02L(0.75)
3.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00O(H00O), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013), C014(H014),
 C015(H015), C017(H017), C018(H018), C01A(H01A), C01B(H01B), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C025(H025), C028(H028), C029(H029)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Zn01 Zn 0.48941(2) 0.82799(2) 0.62663(2) 0.03512(10) Uani 1 1 d . . . . .
Zn02 Zn 0.48649(2) 0.61541(2) 0.61595(2) 0.03613(11) Uani 1 1 d . . . . .
O003 O 0.48592(7) 0.71663(14) 0.65179(6) 0.0463(5) Uani 1 1 d . . . . .
N004 N 0.12814(6) 0.66369(13) 0.14579(6) 0.0304(4) Uani 1 1 d . . . . .
N005 N 0.62751(7) 0.60353(14) 0.64709(7) 0.0330(4) Uani 1 1 d . . . . .
N006 N 0.81506(7) 0.58641(15) 0.78535(7) 0.0360(4) Uani 1 1 d . . . . .
N007 N 0.94160(7) 0.50058(15) 0.69967(7) 0.0375(4) Uani 1 1 d . . . . .
N008 N 0.32039(7) 0.65502(15) 0.27174(7) 0.0342(4) Uani 1 1 d . . . . .
N009 N 0.88211(7) 0.63008(15) 0.98927(7) 0.0361(4) Uani 1 1 d . . . . .
N00A N 0.93243(7) 0.65403(16) 1.06437(7) 0.0379(5) Uani 1 1 d . . . . .
N00B N 0.38192(7) 0.63377(15) 0.47609(7) 0.0364(4) Uani 1 1 d . . . . .
N00C N 0.44492(7) 0.58033(15) 0.18274(7) 0.0385(5) Uani 1 1 d . . . . .
N00D N 0.05113(7) 0.66151(14) 0.12069(7) 0.0342(4) Uani 1 1 d . . . . .
N00E N 0.43083(7) 0.62460(16) 0.55277(7) 0.0405(5) Uani 1 1 d . . . . .
N00F N 0.98112(7) 0.42424(16) 0.66698(7) 0.0407(5) Uani 1 1 d . . . . .
N00G N 0.47639(7) 0.49220(16) 0.14713(7) 0.0391(5) Uani 1 1 d . . . . .
N00H N 0.55020(7) 0.60714(15) 0.61460(7) 0.0369(4) Uani 1 1 d . . . . .
O00I O 0.50502(8) 0.21459(17) 0.53638(9) 0.0621(6) Uani 1 1 d . . . . .
O00J O 0.48888(9) 0.3507(2) 0.53395(9) 0.0719(7) Uani 1 1 d . . . . .
C00K C 0.09167(8) 0.65935(16) 0.15929(8) 0.0323(5) Uani 1 1 d . . . . .
H00K H 0.0945 0.6554 0.1914 0.039 Uiso 1 1 calc R . . . .
C00L C 0.33448(8) 0.64902(16) 0.32302(8) 0.0310(4) Uani 1 1 d . . . . .
C00M C 0.17706(8) 0.66202(15) 0.17762(8) 0.0305(4) Uani 1 1 d . . . . .
C00N C 0.19179(8) 0.69812(15) 0.22374(8) 0.0303(4) Uani 1 1 d . . . . .
H00N H 0.1701 0.7240 0.2339 0.036 Uiso 1 1 calc R . . . .
C00O C 0.68365(8) 0.58043(16) 0.73063(9) 0.0335(5) Uani 1 1 d . . . . .
H00O H 0.6587 0.5687 0.7396 0.040 Uiso 1 1 calc R . . . .
C00P C 0.27188(8) 0.65735(16) 0.23978(8) 0.0311(4) Uani 1 1 d . . . . .
C00Q C 0.76727(8) 0.59369(16) 0.75191(8) 0.0317(5) Uani 1 1 d . . . . .
C00R C 0.83040(8) 0.59611(16) 0.83647(8) 0.0327(5) Uani 1 1 d . . . . .
C00S C 0.75747(8) 0.61740(16) 0.70346(8) 0.0336(5) Uani 1 1 d . . . . .
H00S H 0.7821 0.6303 0.6943 0.040 Uiso 1 1 calc R . . . .
C00T C 0.82179(8) 0.65367(16) 0.90764(8) 0.0327(5) Uani 1 1 d . . . . .
H00T H 0.8045 0.6850 0.9213 0.039 Uiso 1 1 calc R . . . .
C00U C 0.39101(8) 0.58372(16) 0.27295(8) 0.0329(5) Uani 1 1 d . . . . .
H00U H 0.3941 0.5556 0.3015 0.040 Uiso 1 1 calc R . . . .
C00V C 0.32291(8) 0.60101(17) 0.39434(9) 0.0355(5) Uani 1 1 d . . . . .
H00V H 0.3048 0.5727 0.4082 0.043 Uiso 1 1 calc R . . . .
C00W C 0.36556(8) 0.63911(17) 0.42389(8) 0.0333(5) Uani 1 1 d . . . . .
C00X C 0.86434(8) 0.61708(16) 0.93746(8) 0.0327(5) Uani 1 1 d . . . . .
C00Y C 0.87270(8) 0.46803(17) 0.71649(9) 0.0367(5) Uani 1 1 d . . . . .
H00Y H 0.8682 0.4184 0.6980 0.044 Uiso 1 1 calc R . . . .
C00Z C 0.23890(8) 0.69536(16) 0.25447(8) 0.0322(5) Uani 1 1 d . . . . .
H00Z H 0.2488 0.7193 0.2855 0.039 Uiso 1 1 calc R . . . .
C010 C 0.67493(8) 0.60283(16) 0.68295(8) 0.0326(5) Uani 1 1 d . . . . .
C011 C 0.91028(8) 0.52216(17) 0.72265(8) 0.0351(5) Uani 1 1 d . . . . .
C012 C 0.58857(8) 0.61776(17) 0.65510(8) 0.0342(5) Uani 1 1 d . . . . .
H012 H 0.5884 0.6331 0.6851 0.041 Uiso 1 1 calc R . . . .
C013 C 0.42234(8) 0.56655(17) 0.25140(8) 0.0352(5) Uani 1 1 d . . . . .
H013 H 0.4465 0.5273 0.2655 0.042 Uiso 1 1 calc R . . . .
C014 C 0.37719(8) 0.68706(16) 0.35376(8) 0.0314(5) Uani 1 1 d . . . . .
H014 H 0.3953 0.7160 0.3402 0.038 Uiso 1 1 calc R . . . .
C015 C 0.95507(9) 0.42163(18) 0.69318(8) 0.0379(5) Uani 1 1 d . . . . .
H015 H 0.9472 0.3719 0.7054 0.046 Uiso 1 1 calc R . . . .
C017 C 0.80500(8) 0.64350(16) 0.85744(8) 0.0331(5) Uani 1 1 d . . . . .
H017 H 0.7766 0.6685 0.8376 0.040 Uiso 1 1 calc R . . . .
C018 C 0.42711(8) 0.62538(17) 0.50714(8) 0.0349(5) Uani 1 1 d . . . . .
H018 H 0.4523 0.6208 0.4978 0.042 Uiso 1 1 calc R . . . .
C019 C 0.35487(8) 0.64305(16) 0.25199(8) 0.0326(5) Uani 1 1 d . . . . .
C01A C 0.92720(8) 0.64639(17) 1.01857(8) 0.0350(5) Uani 1 1 d . . . . .
H01A H 0.9515 0.6516 1.0079 0.042 Uiso 1 1 calc R . . . .
C01B C 0.84216(8) 0.48911(17) 0.73817(8) 0.0352(5) Uani 1 1 d . . . . .
H01B H 0.8172 0.4529 0.7345 0.042 Uiso 1 1 calc R . . . .
O01C O 0.41636(13) 0.76783(18) 0.74574(11) 0.0591(8) Uani 0.75 1 d . . P . .
C01D C 0.30793(8) 0.60608(16) 0.34399(8) 0.0338(5) Uani 1 1 d . . . . .
H01D H 0.2798 0.5804 0.3241 0.041 Uiso 1 1 calc R . . . .
C01E C 0.72967(8) 0.57547(16) 0.76502(8) 0.0331(5) Uani 1 1 d . . . . .
H01E H 0.7355 0.5599 0.7970 0.040 Uiso 1 1 calc R . . . .
C01F C 0.39240(8) 0.68168(16) 0.40396(8) 0.0331(5) Uani 1 1 d . . . . .
H01F H 0.4207 0.7068 0.4241 0.040 Uiso 1 1 calc R . . . .
C01G C 0.25626(8) 0.62039(16) 0.19321(8) 0.0345(5) Uani 1 1 d . . . . .
H01G H 0.2777 0.5938 0.1830 0.041 Uiso 1 1 calc R . . . .
C01H C 0.41728(8) 0.60833(17) 0.20871(9) 0.0359(5) Uani 1 1 d . . . . .
C01I C 0.61326(9) 0.5834(2) 0.59770(9) 0.0408(6) Uani 1 1 d . . . . .
H01I H 0.6325 0.5710 0.5813 0.049 Uiso 1 1 calc R . . . .
C01J C 0.88947(8) 0.56912(17) 0.91750(9) 0.0358(5) Uani 1 1 d . . . . .
H01J H 0.9176 0.5436 0.9377 0.043 Uiso 1 1 calc R . . . .
C01K C 0.38360(9) 0.67100(17) 0.18934(9) 0.0376(5) Uani 1 1 d . . . . .
H01K H 0.3817 0.7010 0.1617 0.045 Uiso 1 1 calc R . . . .
C01L C 0.35269(8) 0.68909(17) 0.21119(9) 0.0361(5) Uani 1 1 d . . . . .
H01L H 0.3304 0.7321 0.1986 0.043 Uiso 1 1 calc R . . . .
C01M C 0.71188(8) 0.62177(16) 0.66939(8) 0.0338(5) Uani 1 1 d . . . . .
H01M H 0.7058 0.6373 0.6374 0.041 Uiso 1 1 calc R . . . .
C01N C 0.84816(8) 0.56321(17) 0.76519(8) 0.0342(5) Uani 1 1 d . . . . .
O01O O 0.41419(13) 0.63285(18) 0.73791(11) 0.0568(8) Uani 0.75 1 d . . P . .
C01P C 0.45449(8) 0.49875(18) 0.17710(8) 0.0372(5) Uani 1 1 d . . . . .
H01P H 0.4468 0.4527 0.1922 0.045 Uiso 1 1 calc R . . . .
C01Q C 0.87289(8) 0.55882(17) 0.86731(9) 0.0362(5) Uani 1 1 d . . . . .
H01Q H 0.8902 0.5268 0.8540 0.043 Uiso 1 1 calc R . . . .
C01R C 0.10975(9) 0.6688(2) 0.09546(9) 0.0427(6) Uani 1 1 d . . . . .
H01R H 0.1265 0.6727 0.0757 0.051 Uiso 1 1 calc R . . . .
C01S C 0.20894(8) 0.62327(16) 0.16222(8) 0.0333(5) Uani 1 1 d . . . . .
H01S H 0.1987 0.5992 0.1312 0.040 Uiso 1 1 calc R . . . .
C01T C 0.56561(9) 0.5858(2) 0.57861(9) 0.0434(6) Uani 1 1 d . . . . .
H01T H 0.5463 0.5748 0.5462 0.052 Uiso 1 1 calc R . . . .
N01U N 0.47840(10) 0.2731(3) 0.53745(12) 0.0688(9) Uani 1 1 d . . . . .
C01V C 0.91734(9) 0.59552(19) 0.74994(10) 0.0418(6) Uani 1 1 d . . . . .
H01V H 0.9430 0.6306 0.7544 0.050 Uiso 1 1 calc R . . . .
C01X C 0.98409(11) 0.5090(2) 0.65602(11) 0.0505(7) Uani 1 1 d . . . . .
H01X H 1.0002 0.5299 0.6378 0.061 Uiso 1 1 calc R . . . .
C01Y C 0.88583(9) 0.61709(18) 0.77088(10) 0.0411(6) Uani 1 1 d . . . . .
H01Y H 0.8899 0.6675 0.7886 0.049 Uiso 1 1 calc R . . . .
C01Z C 0.06251(9) 0.6672(2) 0.08073(9) 0.0455(7) Uani 1 1 d . . . . .
H01Z H 0.0410 0.6695 0.0485 0.055 Uiso 1 1 calc R . . . .
C020 C 0.95992(11) 0.5571(2) 0.67579(11) 0.0511(7) Uani 1 1 d . . . . .
H020 H 0.9563 0.6161 0.6738 0.061 Uiso 1 1 calc R . . . .
C021 C 0.88846(10) 0.6403(3) 1.06462(10) 0.0582(9) Uani 1 1 d . . . . .
H021 H 0.8814 0.6412 1.0922 0.070 Uiso 1 1 calc R . . . .
C022 C 0.48063(11) 0.5742(2) 0.13280(11) 0.0513(7) Uani 1 1 d . . . . .
H022 H 0.4948 0.5894 0.1117 0.062 Uiso 1 1 calc R . . . .
C023 C 0.46114(12) 0.6288(2) 0.15388(12) 0.0533(7) Uani 1 1 d . . . . .
H023 H 0.4589 0.6878 0.1499 0.064 Uiso 1 1 calc R . . . .
C025 C 0.38615(10) 0.6343(3) 0.55067(10) 0.0567(8) Uani 1 1 d . . . . .
H025 H 0.3781 0.6364 0.5775 0.068 Uiso 1 1 calc R . . . .
C028 C 0.35537(10) 0.6404(3) 0.50350(10) 0.0541(8) Uani 1 1 d . . . . .
H028 H 0.3230 0.6476 0.4920 0.065 Uiso 1 1 calc R . . . .
C029 C 0.85731(10) 0.6253(3) 1.01864(10) 0.0561(8) Uani 1 1 d . . . . .
H029 H 0.8254 0.6141 1.0087 0.067 Uiso 1 1 calc R . . . .
N02B N 0.4227(2) 0.7068(3) 0.73017(18) 0.1136(19) Uani 1 1 d . . . . .
O02E O 0.41295(16) 0.7168(3) 0.67871(13) 0.0872(13) Uani 0.75 1 d . . P . .
O02F O 0.44093(14) 0.2597(3) 0.5413(2) 0.147(2) Uani 1 1 d . . . . .
O02L O 0.4742(2) 0.7195(5) 0.74049(19) 0.145(3) Uani 0.75 1 d . . P . .
O1 O 0.48811(10) 0.0354(2) 0.53747(11) 0.0776(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O003 1.917(2) . ?
Zn01 N00A 2.011(2) 8_465 ?
Zn01 N00D 1.9951(19) 8_566 ?
Zn01 N00F 2.007(2) 3_455 ?
Zn02 O003 1.915(2) . ?
Zn02 N00E 1.993(2) . ?
Zn02 N00G 2.007(2) 6_566 ?
Zn02 N00H 1.993(2) . ?
N004 C00K 1.343(3) . ?
N004 C00M 1.434(3) . ?
N004 C01R 1.382(3) . ?
N005 C010 1.434(3) . ?
N005 C012 1.338(3) . ?
N005 C01I 1.397(3) . ?
N006 C00Q 1.424(3) . ?
N006 C00R 1.415(3) . ?
N006 C01N 1.426(3) . ?
N007 C011 1.433(3) . ?
N007 C015 1.342(4) . ?
N007 C020 1.390(4) . ?
N008 C00L 1.419(3) . ?
N008 C00P 1.425(3) . ?
N008 C019 1.422(3) . ?
N009 C00X 1.436(3) . ?
N009 C01A 1.346(3) . ?
N009 C029 1.378(3) . ?
N00A Zn01 2.011(2) 8_566 ?
N00A C01A 1.317(3) . ?
N00A C021 1.382(3) . ?
N00B C00W 1.437(3) . ?
N00B C018 1.344(3) . ?
N00B C028 1.375(3) . ?
N00C C01H 1.432(3) . ?
N00C C01P 1.336(4) . ?
N00C C023 1.383(4) . ?
N00D Zn01 1.9951(19) 8_465 ?
N00D C00K 1.326(3) . ?
N00D C01Z 1.374(3) . ?
N00E C018 1.321(3) . ?
N00E C025 1.369(4) . ?
N00F Zn01 2.007(2) 3_545 ?
N00F C015 1.329(3) . ?
N00F C01X 1.378(4) . ?
N00G Zn02 2.007(2) 6_565 ?
N00G C01P 1.324(3) . ?
N00G C022 1.375(4) . ?
N00H C012 1.327(3) . ?
N00H C01T 1.378(3) . ?
O00I N01U 1.240(4) . ?
O00J N01U 1.273(5) . ?
C00K H00K 0.9300 . ?
C00L C014 1.408(3) . ?
C00L C01D 1.388(3) . ?
C00M C00N 1.387(3) . ?
C00M C01S 1.383(3) . ?
C00N H00N 0.9300 . ?
C00N C00Z 1.382(3) . ?
C00O H00O 0.9300 . ?
C00O C010 1.385(3) . ?
C00O C01E 1.389(3) . ?
C00P C00Z 1.394(3) . ?
C00P C01G 1.403(3) . ?
C00Q C00S 1.405(3) . ?
C00Q C01E 1.397(3) . ?
C00R C017 1.397(3) . ?
C00R C01Q 1.399(3) . ?
C00S H00S 0.9300 . ?
C00S C01M 1.376(3) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.388(3) . ?
C00T C017 1.387(3) . ?
C00U H00U 0.9300 . ?
C00U C013 1.386(3) . ?
C00U C019 1.396(3) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.398(3) . ?
C00V C01D 1.389(3) . ?
C00W C01F 1.371(3) . ?
C00X C01J 1.375(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.391(4) . ?
C00Y C01B 1.381(3) . ?
C00Z H00Z 0.9300 . ?
C010 C01M 1.388(3) . ?
C011 C01V 1.374(4) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01H 1.385(3) . ?
C014 H014 0.9300 . ?
C014 C01F 1.384(3) . ?
C015 H015 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 C01L 1.393(3) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01N 1.382(4) . ?
O01C N02B 1.114(4) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01S 1.389(3) . ?
C01H C01K 1.380(4) . ?
C01I H01I 0.9300 . ?
C01I C01T 1.355(4) . ?
C01J H01J 0.9300 . ?
C01J C01Q 1.387(3) . ?
C01K H01K 0.9300 . ?
C01K C01L 1.385(4) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N C01Y 1.394(4) . ?
O01O N02B 1.228(5) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01Z 1.350(3) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
N01U O02F 1.229(4) . ?
C01V H01V 0.9300 . ?
C01V C01Y 1.393(4) . ?
C01X H01X 0.9300 . ?
C01X C020 1.350(4) . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C021 C029 1.349(4) . ?
C022 H022 0.9300 . ?
C022 C023 1.338(4) . ?
C023 H023 0.9300 . ?
C025 H025 0.9300 . ?
C025 C028 1.355(4) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
N02B O02E 1.452(5) . ?
N02B O02L 1.512(8) . ?
O02L O02L 1.467(12) 2_656 ?

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
O003 Zn01 N00A 108.91(9) . 8_465 ?
O003 Zn01 N00D 108.33(9) . 8_566 ?
O003 Zn01 N00F 113.96(9) . 3_455 ?
N00D Zn01 N00A 115.24(8) 8_566 8_465 ?
N00D Zn01 N00F 110.28(9) 8_566 3_455 ?
N00F Zn01 N00A 100.12(9) 3_455 8_465 ?
O003 Zn02 N00E 105.85(9) . . ?
O003 Zn02 N00G 113.38(8) . 6_566 ?
O003 Zn02 N00H 107.06(9) . . ?
N00E Zn02 N00G 105.31(9) . 6_566 ?
N00E Zn02 N00H 118.48(9) . . ?
N00H Zn02 N00G 107.01(9) . 6_566 ?
Zn02 O003 Zn01 121.21(9) . . ?
C00K N004 C00M 126.39(19) . . ?
C00K N004 C01R 107.24(19) . . ?
C01R N004 C00M 126.37(19) . . ?
C012 N005 C010 126.6(2) . . ?
C012 N005 C01I 107.24(19) . . ?
C01I N005 C010 126.0(2) . . ?
C00Q N006 C01N 116.45(19) . . ?
C00R N006 C00Q 123.95(19) . . ?
C00R N006 C01N 119.50(19) . . ?
C015 N007 C011 126.4(2) . . ?
C015 N007 C020 107.3(2) . . ?
C020 N007 C011 126.0(2) . . ?
C00L N008 C00P 121.02(18) . . ?
C00L N008 C019 118.59(18) . . ?
C019 N008 C00P 119.42(18) . . ?
C01A N009 C00X 125.6(2) . . ?
C01A N009 C029 107.0(2) . . ?
C029 N009 C00X 127.3(2) . . ?
C01A N00A Zn01 132.36(17) . 8_566 ?
C01A N00A C021 106.0(2) . . ?
C021 N00A Zn01 121.45(17) . 8_566 ?
C018 N00B C00W 125.2(2) . . ?
C018 N00B C028 107.6(2) . . ?
C028 N00B C00W 127.2(2) . . ?
C01P N00C C01H 124.8(2) . . ?
C01P N00C C023 106.9(2) . . ?
C023 N00C C01H 127.8(2) . . ?
C00K N00D Zn01 122.35(16) . 8_465 ?
C00K N00D C01Z 105.99(19) . . ?
C01Z N00D Zn01 131.03(16) . 8_465 ?
C018 N00E Zn02 131.75(18) . . ?
C018 N00E C025 106.2(2) . . ?
C025 N00E Zn02 122.04(17) . . ?
C015 N00F Zn01 125.6(2) . 3_545 ?
C015 N00F C01X 106.4(2) . . ?
C01X N00F Zn01 122.90(17) . 3_545 ?
C01P N00G Zn02 126.4(2) . 6_565 ?
C01P N00G C022 106.0(2) . . ?
C022 N00G Zn02 125.92(17) . 6_565 ?
C012 N00H Zn02 120.60(16) . . ?
C012 N00H C01T 106.2(2) . . ?
C01T N00H Zn02 133.08(17) . . ?
N004 C00K H00K 124.5 . . ?
N00D C00K N004 110.92(19) . . ?
N00D C00K H00K 124.5 . . ?
C014 C00L N008 118.9(2) . . ?
C01D C00L N008 122.3(2) . . ?
C01D C00L C014 118.8(2) . . ?
C00N C00M N004 119.7(2) . . ?
C01S C00M N004 119.6(2) . . ?
C01S C00M C00N 120.7(2) . . ?
C00M C00N H00N 120.3 . . ?
C00Z C00N C00M 119.4(2) . . ?
C00Z C00N H00N 120.3 . . ?
C010 C00O H00O 120.1 . . ?
C010 C00O C01E 119.9(2) . . ?
C01E C00O H00O 120.1 . . ?
C00Z C00P N008 120.6(2) . . ?
C00Z C00P C01G 118.7(2) . . ?
C01G C00P N008 120.7(2) . . ?
C00S C00Q N006 118.9(2) . . ?
C01E C00Q N006 122.5(2) . . ?
C01E C00Q C00S 118.6(2) . . ?
C017 C00R N006 122.2(2) . . ?
C017 C00R C01Q 118.4(2) . . ?
C01Q C00R N006 119.4(2) . . ?
C00Q C00S H00S 119.6 . . ?
C01M C00S C00Q 120.9(2) . . ?
C01M C00S H00S 119.6 . . ?
C00X C00T H00T 120.0 . . ?
C017 C00T H00T 120.0 . . ?
C017 C00T C00X 120.0(2) . . ?
C013 C00U H00U 119.8 . . ?
C013 C00U C019 120.3(2) . . ?
C019 C00U H00U 119.8 . . ?
C00W C00V H00V 120.5 . . ?
C01D C00V H00V 120.5 . . ?
C01D C00V C00W 119.0(2) . . ?
C00V C00W N00B 119.9(2) . . ?
C01F C00W N00B 119.0(2) . . ?
C01F C00W C00V 121.1(2) . . ?
C00T C00X N009 119.6(2) . . ?
C01J C00X N009 120.2(2) . . ?
C01J C00X C00T 120.2(2) . . ?
C011 C00Y H00Y 120.5 . . ?
C01B C00Y H00Y 120.5 . . ?
C01B C00Y C011 119.0(2) . . ?
C00N C00Z C00P 121.1(2) . . ?
C00N C00Z H00Z 119.5 . . ?
C00P C00Z H00Z 119.5 . . ?
C00O C010 N005 119.6(2) . . ?
C00O C010 C01M 120.4(2) . . ?
C01M C010 N005 119.9(2) . . ?
C00Y C011 N007 118.9(2) . . ?
C01V C011 N007 120.1(2) . . ?
C01V C011 C00Y 121.0(2) . . ?
N005 C012 H012 124.4 . . ?
N00H C012 N005 111.2(2) . . ?
N00H C012 H012 124.4 . . ?
C00U C013 H013 120.3 . . ?
C01H C013 C00U 119.4(2) . . ?
C01H C013 H013 120.3 . . ?
C00L C014 H014 119.7 . . ?
C01F C014 C00L 120.6(2) . . ?
C01F C014 H014 119.7 . . ?
N007 C015 H015 124.7 . . ?
N00F C015 N007 110.7(2) . . ?
N00F C015 H015 124.7 . . ?
C00R C017 H017 119.7 . . ?
C00T C017 C00R 120.6(2) . . ?
C00T C017 H017 119.7 . . ?
N00B C018 H018 124.6 . . ?
N00E C018 N00B 110.7(2) . . ?
N00E C018 H018 124.6 . . ?
C00U C019 N008 120.1(2) . . ?
C01L C019 N008 120.7(2) . . ?
C01L C019 C00U 119.2(2) . . ?
N009 C01A H01A 124.4 . . ?
N00A C01A N009 111.1(2) . . ?
N00A C01A H01A 124.4 . . ?
C00Y C01B H01B 119.5 . . ?
C00Y C01B C01N 121.0(2) . . ?
C01N C01B H01B 119.5 . . ?
C00L C01D C00V 120.8(2) . . ?
C00L C01D H01D 119.6 . . ?
C00V C01D H01D 119.6 . . ?
C00O C01E C00Q 120.4(2) . . ?
C00O C01E H01E 119.8 . . ?
C00Q C01E H01E 119.8 . . ?
C00W C01F C014 119.7(2) . . ?
C00W C01F H01F 120.2 . . ?
C014 C01F H01F 120.2 . . ?
C00P C01G H01G 119.8 . . ?
C01S C01G C00P 120.3(2) . . ?
C01S C01G H01G 119.8 . . ?
C013 C01H N00C 118.7(2) . . ?
C01K C01H N00C 120.3(2) . . ?
C01K C01H C013 120.8(2) . . ?
N005 C01I H01I 127.1 . . ?
C01T C01I N005 105.8(2) . . ?
C01T C01I H01I 127.1 . . ?
C00X C01J H01J 120.0 . . ?
C00X C01J C01Q 120.1(2) . . ?
C01Q C01J H01J 120.0 . . ?
C01H C01K H01K 120.1 . . ?
C01H C01K C01L 119.8(2) . . ?
C01L C01K H01K 120.1 . . ?
C019 C01L H01L 119.9 . . ?
C01K C01L C019 120.2(2) . . ?
C01K C01L H01L 119.9 . . ?
C00S C01M C010 119.8(2) . . ?
C00S C01M H01M 120.1 . . ?
C010 C01M H01M 120.1 . . ?
C01B C01N N006 120.5(2) . . ?
C01B C01N C01Y 119.4(2) . . ?
C01Y C01N N006 120.1(2) . . ?
N00C C01P H01P 124.5 . . ?
N00G C01P N00C 111.0(2) . . ?
N00G C01P H01P 124.5 . . ?
C00R C01Q H01Q 119.6 . . ?
C01J C01Q C00R 120.7(2) . . ?
C01J C01Q H01Q 119.6 . . ?
N004 C01R H01R 126.9 . . ?
C01Z C01R N004 106.2(2) . . ?
C01Z C01R H01R 126.9 . . ?
C00M C01S C01G 119.8(2) . . ?
C00M C01S H01S 120.1 . . ?
C01G C01S H01S 120.1 . . ?
N00H C01T H01T 125.2 . . ?
C01I C01T N00H 109.6(2) . . ?
C01I C01T H01T 125.2 . . ?
O00I N01U O00J 120.6(3) . . ?
O02F N01U O00I 122.6(4) . . ?
O02F N01U O00J 116.8(4) . . ?
C011 C01V H01V 120.2 . . ?
C011 C01V C01Y 119.6(2) . . ?
C01Y C01V H01V 120.2 . . ?
N00F C01X H01X 125.3 . . ?
C020 C01X N00F 109.3(2) . . ?
C020 C01X H01X 125.3 . . ?
C01N C01Y H01Y 120.0 . . ?
C01V C01Y C01N 120.0(2) . . ?
C01V C01Y H01Y 120.0 . . ?
N00D C01Z H01Z 125.2 . . ?
C01R C01Z N00D 109.6(2) . . ?
C01R C01Z H01Z 125.2 . . ?
N007 C020 H020 126.9 . . ?
C01X C020 N007 106.3(3) . . ?
C01X C020 H020 126.9 . . ?
N00A C021 H021 125.4 . . ?
C029 C021 N00A 109.3(2) . . ?
C029 C021 H021 125.4 . . ?
N00G C022 H022 125.3 . . ?
C023 C022 N00G 109.4(2) . . ?
C023 C022 H022 125.3 . . ?
N00C C023 H023 126.7 . . ?
C022 C023 N00C 106.6(3) . . ?
C022 C023 H023 126.7 . . ?
N00E C025 H025 125.2 . . ?
C028 C025 N00E 109.7(2) . . ?
C028 C025 H025 125.2 . . ?
N00B C028 H028 127.1 . . ?
C025 C028 N00B 105.9(2) . . ?
C025 C028 H028 127.1 . . ?
N009 C029 H029 126.7 . . ?
C021 C029 N009 106.5(2) . . ?
C021 C029 H029 126.7 . . ?
O01C N02B O01O 129.9(3) . . ?
O01C N02B O02E 110.6(4) . . ?
O01C N02B O02L 98.6(5) . . ?
O01O N02B O02E 109.3(4) . . ?
O01O N02B O02L 112.0(5) . . ?
O02E N02B O02L 87.8(3) . . ?
O02L O02L N02B 167.6(5) 2_656 . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.650 0.000 876 298 ' '
2 0.750 0.150 0.000 876 298 ' '
3 0.028 0.296 0.151 25 2 ' '
4 0.528 0.796 0.151 25 2 ' '
5 0.499 0.749 0.251 18 1 ' '
6 0.999 0.249 0.251 18 1 ' '
7 0.250 0.783 0.500 876 298 ' '
8 0.472 0.797 0.350 23 1 ' '
9 0.750 0.283 0.500 876 298 ' '
10 0.972 0.297 0.350 23 1 ' '
11 0.028 0.704 0.651 24 1 ' '
12 0.528 0.204 0.651 24 1 ' '
13 0.499 0.251 0.751 18 1 ' '
14 0.999 0.751 0.751 18 1 ' '
15 0.472 0.203 0.850 23 1 ' '
16 0.972 0.703 0.850 23 1 ' '

_platon_squeeze_void_probe_radius 1.20

_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_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 1854175'
_audit_update_record             
;
2018-07-06 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;
_audit_creation_date             2018-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C216 H168 N56 O4 Zn8), 1.5(Cr2 O8)'
_chemical_formula_sum            'C108 H84 Cr3 N28 O14 Zn4'
_chemical_formula_weight         2415.51
_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'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.349(12)
_cell_length_b                   15.649(6)
_cell_length_c                   30.830(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.410(18)
_cell_angle_gamma                90.00
_cell_volume                     13437(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15709
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.2652
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            52209
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.27
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                9587
_reflns_number_total             14854
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         15316
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0965
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1100P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2791
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cr1-O10
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cr00(0.5) O9(0.5) O3(0.5) O5(0.5) O2(0.5) O10(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C51(H51), C46(H46), C5(H5), C53(H53), C50(H50), C28(H28), C45(H45), C27(H27),
 C6(H6), C19(H19), C32(H32), C26(H26), C33(H33), C36(H36), C41(H41), C1(H1),
 C44(H44), C23(H23), C35(H35), C8(H8), C15(H15), C24(H24), C10(H10), C9(H9),
 C37(H37), C48(H48), C14(H14), C54(H54), C18(H18), C42(H42), C20(H20), C17(H17),
  C39(H39), C47(H47), C21(H21), C38(H38), C11(H11), C12(H12), C2(H2), C30(H30),
 C3(H3), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.48495(2) 0.65597(5) 0.60967(2) 0.0692(2) Uani 1 d . . 1 . . .
Zn2 Zn 0.48560(2) 0.86907(5) 0.59945(2) 0.0698(2) Uani 1 d . . 1 . . .
Cr00 Cr 0.55629(7) 0.77233(11) 0.75655(6) 0.0616(4) Uani 0.50 d . . 1 . . .
Cr1 Cr 0.52172(13) 0.7162(3) 0.43971(13) 0.2292(13) Uani 1 d . . 1 D . .
O1 O 0.47770(13) 0.7682(3) 0.63053(14) 0.0755(11) Uani 1 d . . 1 . . .
N13 N 0.12843(14) 0.8617(3) 0.13654(14) 0.0579(10) Uani 1 d . . 1 . . .
N14 N 0.32381(15) 0.8761(3) 0.26229(15) 0.0639(11) Uani 1 d . . 1 . . .
N6 N 0.13046(14) 0.6291(3) 0.13373(15) 0.0591(10) Uani 1 d . . 1 . . .
N10 N 0.47913(15) 1.0264(4) 0.13368(16) 0.0718(12) Uani 1 d . . 1 . . .
N7 N 0.31934(16) 0.6112(3) 0.27372(15) 0.0703(12) Uani 1 d . . 1 . . .
N12 N 0.05017(14) 0.8555(3) 0.10831(16) 0.0655(11) Uani 1 d . . 1 . . .
N11 N 0.44877(16) 0.9432(3) 0.17282(16) 0.0689(11) Uani 1 d . . 1 . . .
N4 N 0.44327(16) 0.5166(3) 0.18661(17) 0.0718(12) Uani 1 d . . 1 . . .
N5 N 0.05132(15) 0.6294(3) 0.09982(16) 0.0667(11) Uani 1 d . . 1 . . .
N1 N 0.42989(17) 0.6422(4) 0.54663(17) 0.0849(16) Uani 1 d . . 1 . . .
N2 N 0.38152(17) 0.6340(4) 0.47173(17) 0.0791(14) Uani 1 d . . 1 . . .
N3 N 0.47672(18) 0.4402(4) 0.14806(16) 0.0774(13) Uani 1 d . . 1 . . .
N9 N 0.38437(16) 0.8762(4) 0.46058(15) 0.0733(13) Uani 1 d . . 1 . . .
N8 N 0.43131(17) 0.8739(4) 0.53554(17) 0.0823(15) Uani 1 d . . 1 . . .
C34 C 0.33828(17) 0.8765(3) 0.31203(17) 0.0568(11) Uani 1 d . . 1 . . .
C49 C 0.17806(16) 0.8682(3) 0.16906(17) 0.0559(11) Uani 1 d . . 1 . . .
C51 C 0.23928(17) 0.8329(3) 0.24378(17) 0.0576(11) Uani 1 d . . 1 . . .
H51 H 0.2490 0.8069 0.2740 0.069 Uiso 1 calc . . 1 R . .
C46 C 0.08969(17) 0.8623(3) 0.14686(19) 0.0595(12) Uani 1 d . . 1 . . .
H46 H 0.0905 0.8669 0.1779 0.071 Uiso 1 calc . . 1 R . .
C52 C 0.27377(16) 0.8742(3) 0.23139(17) 0.0544(11) Uani 1 d . . 1 . . .
C7 C 0.33407(17) 0.6178(3) 0.32288(18) 0.0593(12) Uani 1 d . . 1 . . .
C5 C 0.32295(18) 0.6669(4) 0.39258(19) 0.0651(13) Uani 1 d . . 1 . . .
H5 H 0.3047 0.6967 0.4066 0.078 Uiso 1 calc . . 1 R . .
C53 C 0.25865(17) 0.9152(3) 0.18756(17) 0.0613(12) Uani 1 d . . 1 . . .
H53 H 0.2811 0.9451 0.1788 0.074 Uiso 1 calc . . 1 R . .
C50 C 0.19220(17) 0.8295(3) 0.21329(17) 0.0579(11) Uani 1 d . . 1 . . .
H50 H 0.1693 0.8010 0.2221 0.070 Uiso 1 calc . . 1 R . .
C31 C 0.36857(17) 0.8773(3) 0.40995(18) 0.0599(12) Uani 1 d . . 1 . . .
C28 C 0.42903(19) 0.8728(4) 0.49275(19) 0.0657(13) Uani 1 d . . 1 . . .
H28 H 0.4564 0.8698 0.4852 0.079 Uiso 1 calc . . 1 R . .
C22 C 0.17817(18) 0.6286(3) 0.16988(18) 0.0583(11) Uani 1 d . . 1 . . .
C45 C 0.42540(18) 0.9630(4) 0.23901(18) 0.0654(13) Uani 1 d . . 1 . . .
H45 H 0.4498 1.0050 0.2514 0.078 Uiso 1 calc . . 1 R . .
C27 C 0.18508(18) 0.6068(3) 0.21592(18) 0.0590(11) Uani 1 d . . 1 . . .
H27 H 0.1584 0.5956 0.2238 0.071 Uiso 1 calc . . 1 R . .
C43 C 0.35839(17) 0.8874(3) 0.24262(18) 0.0595(12) Uani 1 d . . 1 . . .
C6 C 0.30666(18) 0.6620(3) 0.34381(18) 0.0614(12) Uani 1 d . . 1 . . .
H6 H 0.2771 0.6882 0.3244 0.074 Uiso 1 calc . . 1 R . .
C19 C 0.08943(19) 0.6365(4) 0.13988(19) 0.0633(13) Uani 1 d . . 1 . . .
H19 H 0.0879 0.6459 0.1697 0.076 Uiso 1 calc . . 1 R . .
C32 C 0.39648(18) 0.8383(4) 0.38971(18) 0.0636(13) Uani 1 d . . 1 . . .
H32 H 0.4258 0.8116 0.4091 0.076 Uiso 1 calc . . 1 R . .
C26 C 0.23175(17) 0.6019(3) 0.25026(18) 0.0582(11) Uani 1 d . . 1 . . .
H26 H 0.2366 0.5857 0.2815 0.070 Uiso 1 calc . . 1 R . .
C16 C 0.35371(19) 0.5853(4) 0.25489(19) 0.0655(13) Uani 1 d . . 1 . . .
C33 C 0.38164(18) 0.8381(3) 0.34065(18) 0.0618(12) Uani 1 d . . 1 . . .
H33 H 0.4011 0.8118 0.3267 0.074 Uiso 1 calc . . 1 R . .
C36 C 0.32567(18) 0.9150(3) 0.38187(18) 0.0628(12) Uani 1 d . . 1 . . .
H36 H 0.3064 0.9409 0.3961 0.075 Uiso 1 calc . . 1 R . .
C41 C 0.3862(2) 0.8563(4) 0.1815(2) 0.0728(15) Uani 1 d . . 1 . . .
H41 H 0.3834 0.8250 0.1541 0.087 Uiso 1 calc . . 1 R . .
C25 C 0.27128(17) 0.6198(3) 0.24012(18) 0.0587(12) Uani 1 d . . 1 . . .
C40 C 0.42068(18) 0.9191(4) 0.19933(19) 0.0644(13) Uani 1 d . . 1 . . .
C1 C 0.42690(19) 0.6407(4) 0.5032(2) 0.0705(14) Uani 1 d . . 1 . . .
H1 H 0.4539 0.6440 0.4949 0.085 Uiso 1 calc . . 1 R . .
C44 C 0.39516(17) 0.9471(4) 0.26122(18) 0.0641(13) Uani 1 d . . 1 . . .
H44 H 0.3992 0.9770 0.2894 0.077 Uiso 1 calc . . 1 R . .
C23 C 0.21774(18) 0.6476(3) 0.15898(18) 0.0605(12) Uani 1 d . . 1 . . .
H23 H 0.2130 0.6630 0.1276 0.073 Uiso 1 calc . . 1 R . .
C35 C 0.31037(18) 0.9158(3) 0.33361(17) 0.0614(12) Uani 1 d . . 1 . . .
H35 H 0.2809 0.9428 0.3147 0.074 Uiso 1 calc . . 1 R . .
C8 C 0.37717(19) 0.5808(4) 0.3527(2) 0.0710(14) Uani 1 d . . 1 . . .
H8 H 0.3963 0.5514 0.3395 0.085 Uiso 1 calc . . 1 R . .
C4 C 0.36596(18) 0.6284(4) 0.42088(18) 0.0630(13) Uani 1 d . . 1 . . .
C13 C 0.41463(19) 0.5388(4) 0.21216(19) 0.0676(13) Uani 1 d . . 1 . . .
C15 C 0.3478(2) 0.5070(4) 0.2323(2) 0.0723(14) Uani 1 d . . 1 . . .
H15 H 0.3233 0.4689 0.2321 0.087 Uiso 1 calc . . 1 R . .
C24 C 0.2629(2) 0.6438(3) 0.19335(19) 0.0653(13) Uani 1 d . . 1 . . .
H24 H 0.2894 0.6578 0.1857 0.078 Uiso 1 calc . . 1 R . .
C10 C 0.4538(2) 0.4381(4) 0.1770(2) 0.0729(15) Uani 1 d . . 1 . . .
H10 H 0.4459 0.3873 0.1892 0.088 Uiso 1 calc . . 1 R . .
C9 C 0.39266(18) 0.5863(4) 0.40158(19) 0.0683(14) Uani 1 d . . 1 . . .
H9 H 0.4221 0.5604 0.4215 0.082 Uiso 1 calc . . 1 R . .
C37 C 0.45486(19) 1.0248(4) 0.16169(19) 0.0700(14) Uani 1 d . . 1 . . .
H37 H 0.4436 1.0739 0.1722 0.084 Uiso 1 calc . . 1 R . .
C48 C 0.0649(2) 0.8505(5) 0.0718(2) 0.0813(18) Uani 1 d . . 1 . . .
H48 H 0.0441 0.8443 0.0395 0.098 Uiso 1 calc . . 1 R . .
C14 C 0.3776(2) 0.4845(4) 0.2099(2) 0.0733(15) Uani 1 d . . 1 . . .
H14 H 0.3728 0.4321 0.1930 0.088 Uiso 1 calc . . 1 R . .
C54 C 0.21026(18) 0.9119(3) 0.15669(18) 0.0627(12) Uani 1 d . . 1 . . .
H54 H 0.1997 0.9401 0.1270 0.075 Uiso 1 calc . . 1 R . .
C18 C 0.4220(2) 0.6150(4) 0.2360(2) 0.0826(18) Uani 1 d . . 1 . . .
H18 H 0.4478 0.6513 0.2380 0.099 Uiso 1 calc . . 1 R . .
C42 C 0.3559(2) 0.8396(4) 0.2038(2) 0.0725(15) Uani 1 d . . 1 . . .
H42 H 0.3330 0.7948 0.1926 0.087 Uiso 1 calc . . 1 R . .
C20 C 0.0693(2) 0.6153(5) 0.0653(2) 0.0790(16) Uani 1 d . . 1 . . .
H20 H 0.0504 0.6075 0.0326 0.095 Uiso 1 calc . . 1 R . .
C17 C 0.3907(2) 0.6380(4) 0.2573(2) 0.0795(17) Uani 1 d . . 1 . . .
H17 H 0.3952 0.6909 0.2736 0.095 Uiso 1 calc . . 1 R . .
C39 C 0.4880(2) 0.9427(5) 0.1273(3) 0.0876(18) Uani 1 d . . 1 . . .
H39 H 0.5046 0.9236 0.1087 0.105 Uiso 1 calc . . 1 R . .
C47 C 0.1123(2) 0.8555(5) 0.08814(19) 0.0788(17) Uani 1 d . . 1 . . .
H47 H 0.1313 0.8548 0.0700 0.095 Uiso 1 calc . . 1 R . .
C21 C 0.1181(2) 0.6143(5) 0.0857(2) 0.0788(17) Uani 1 d . . 1 . . .
H21 H 0.1394 0.6054 0.0704 0.095 Uiso 1 calc . . 1 R . .
O9 O 0.5003(4) 0.7592(8) 0.4681(3) 0.092(3) Uani 0.50 d . . 1 . U .
C38 C 0.4703(3) 0.8920(5) 0.1506(3) 0.0896(19) Uani 1 d . . 1 . . .
H38 H 0.4721 0.8314 0.1518 0.107 Uiso 1 calc . . 1 R . .
C11 C 0.4809(3) 0.5250(5) 0.1383(3) 0.096(2) Uani 1 d . . 1 . . .
H11 H 0.4961 0.5464 0.1189 0.115 Uiso 1 calc . . 1 R . .
C12 C 0.4595(3) 0.5728(5) 0.1613(3) 0.096(2) Uani 1 d . . 1 . . .
H12 H 0.4563 0.6332 0.1602 0.115 Uiso 1 calc . . 1 R . .
O3 O 0.5509(4) 0.6836(6) 0.7317(3) 0.092(3) Uani 0.50 d . . 1 . . .
O7 O 0.5010(5) 0.7251(7) 0.3888(3) 0.244(6) Uani 1 d . . 1 . . .
O6 O 0.5172(4) 0.6237(7) 0.4552(3) 0.217(5) Uani 1 d . . 1 . . .
C2 C 0.3848(3) 0.6327(10) 0.5432(3) 0.182(6) Uani 1 d . . 1 . . .
H2 H 0.3755 0.6285 0.5692 0.219 Uiso 1 calc . . 1 R . .
C30 C 0.3553(3) 0.8692(9) 0.4848(3) 0.158(5) Uani 1 d . . 1 . . .
H30 H 0.3213 0.8629 0.4719 0.190 Uiso 1 calc . . 1 R . .
C3 C 0.3544(3) 0.6301(10) 0.4971(3) 0.175(6) Uani 1 d . . 1 . . .
H3 H 0.3204 0.6261 0.4850 0.210 Uiso 1 calc . . 1 R . .
C29 C 0.3848(3) 0.8731(10) 0.5308(3) 0.175(6) Uani 1 d . . 1 . . .
H29 H 0.3747 0.8750 0.5563 0.210 Uiso 1 calc . . 1 R . .
O5 O 0.5805(4) 0.7701(8) 0.8135(3) 0.108(3) Uani 0.50 d . . 1 . . .
O2 O 0.5790(7) 0.8371(8) 0.7353(4) 0.163(7) Uani 0.50 d . . 1 . . .
O4 O 0.5000 0.815(2) 0.7500 0.434(17) Uani 1 d . . 2 S TU P
O10 O 0.5181(6) 0.8061(7) 0.4585(6) 0.144(5) Uiso 0.50 d . . 1 D U .
O8 O 0.5900(12) 0.7435(15) 0.4628(11) 0.480(15) Uiso 1 d . . 1 . . .


_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 O1 1.912(4) . ?
Zn1 N12 2.005(4) 8_566 ?
Zn1 N1 2.009(5) . ?
Zn1 N3 1.991(5) 6_566 ?
Zn2 O1 1.911(4) . ?
Zn2 N10 1.998(5) 6_576 ?
Zn2 N5 1.990(4) 8_566 ?
Zn2 N8 2.006(5) . ?
Cr00 O3 1.563(9) . ?
Cr00 O5 1.612(9) . ?
Cr00 O2 1.514(9) . ?
Cr00 O4 1.769(13) . ?
Cr1 O9 1.448(8) . ?
Cr1 O7 1.446(9) . ?
Cr1 O6 1.548(9) . ?
Cr1 O10 1.542(9) . ?
Cr1 O8 1.95(3) . ?
N13 C49 1.444(6) . ?
N13 C46 1.335(6) . ?
N13 C47 1.377(7) . ?
N14 C34 1.417(6) . ?
N14 C52 1.437(6) . ?
N14 C43 1.416(6) . ?
N6 C22 1.434(6) . ?
N6 C19 1.337(6) . ?
N6 C21 1.394(7) . ?
N10 Zn2 1.998(5) 6_575 ?
N10 C37 1.340(7) . ?
N10 C39 1.367(8) . ?
N7 C7 1.403(7) . ?
N7 C16 1.439(6) . ?
N7 C25 1.420(6) . ?
N12 Zn1 2.005(4) 8_465 ?
N12 C46 1.315(6) . ?
N12 C48 1.367(7) . ?
N11 C40 1.446(7) . ?
N11 C37 1.354(7) . ?
N11 C38 1.377(8) . ?
N4 C13 1.428(7) . ?
N4 C10 1.331(7) . ?
N4 C12 1.390(8) . ?
N5 Zn2 1.990(4) 8_465 ?
N5 C19 1.319(7) . ?
N5 C20 1.392(7) . ?
N1 C1 1.306(7) . ?
N1 C2 1.339(9) . ?
N2 C1 1.337(7) . ?
N2 C4 1.449(7) . ?
N2 C3 1.344(9) . ?
N3 Zn1 1.991(5) 6_565 ?
N3 C10 1.333(7) . ?
N3 C11 1.378(9) . ?
N9 C31 1.439(7) . ?
N9 C28 1.325(7) . ?
N9 C30 1.370(8) . ?
N8 C28 1.293(7) . ?
N8 C29 1.361(10) . ?
C34 C33 1.396(7) . ?
C34 C35 1.409(7) . ?
C49 C50 1.395(7) . ?
C49 C54 1.366(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.406(7) . ?
C51 C50 1.364(7) . ?
C46 H46 0.9500 . ?
C52 C53 1.398(7) . ?
C7 C6 1.419(7) . ?
C7 C8 1.391(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(7) . ?
C5 C4 1.387(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(7) . ?
C50 H50 0.9500 . ?
C31 C32 1.378(7) . ?
C31 C36 1.377(7) . ?
C28 H28 0.9500 . ?
C22 C27 1.392(7) . ?
C22 C23 1.401(7) . ?
C45 H45 0.9500 . ?
C45 C40 1.360(7) . ?
C45 C44 1.368(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.393(7) . ?
C43 C44 1.393(7) . ?
C43 C42 1.387(8) . ?
C6 H6 0.9500 . ?
C19 H19 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.396(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(7) . ?
C16 C15 1.387(7) . ?
C16 C17 1.372(8) . ?
C33 H33 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.371(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.382(8) . ?
C41 C42 1.374(8) . ?
C25 C24 1.412(7) . ?
C1 H1 0.9500 . ?
C44 H44 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.360(7) . ?
C35 H35 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.393(8) . ?
C4 C9 1.352(8) . ?
C13 C14 1.388(8) . ?
C13 C18 1.372(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(7) . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C37 H37 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.324(8) . ?
C14 H14 0.9500 . ?
C54 H54 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.399(8) . ?
C42 H42 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.360(8) . ?
C17 H17 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.316(9) . ?
C47 H47 0.9500 . ?
C21 H21 0.9500 . ?
C38 H38 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.359(9) . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.353(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.345(11) . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
O4 Cr00 1.769(13) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N12 109.61(18) . 8_566 ?
O1 Zn1 N1 105.1(2) . . ?
O1 Zn1 N3 115.8(2) . 6_566 ?
N12 Zn1 N1 114.8(2) 8_566 . ?
N3 Zn1 N12 107.6(2) 6_566 8_566 ?
N3 Zn1 N1 104.0(2) 6_566 . ?
O1 Zn2 N10 110.70(19) . 6_576 ?
O1 Zn2 N5 109.40(18) . 8_566 ?
O1 Zn2 N8 107.8(2) . . ?
N10 Zn2 N8 105.9(2) 6_576 . ?
N5 Zn2 N10 107.19(19) 8_566 6_576 ?
N5 Zn2 N8 115.8(2) 8_566 . ?
O3 Cr00 O5 115.3(6) . . ?
O3 Cr00 O4 111.8(10) . . ?
O5 Cr00 O4 97.7(4) . . ?
O2 Cr00 O3 111.1(6) . . ?
O2 Cr00 O5 113.4(7) . . ?
O2 Cr00 O4 106.5(11) . . ?
O9 Cr1 O6 97.6(8) . . ?
O9 Cr1 O10 39.8(6) . . ?
O9 Cr1 O8 110.2(10) . . ?
O7 Cr1 O9 120.3(7) . . ?
O7 Cr1 O6 111.8(7) . . ?
O7 Cr1 O10 104.7(8) . . ?
O7 Cr1 O8 108.3(11) . . ?
O6 Cr1 O8 107.7(9) . . ?
O10 Cr1 O6 135.1(8) . . ?
O10 Cr1 O8 83.6(10) . . ?
Zn2 O1 Zn1 122.40(19) . . ?
C46 N13 C49 127.5(4) . . ?
C46 N13 C47 106.9(4) . . ?
C47 N13 C49 125.6(4) . . ?
C34 N14 C52 120.6(4) . . ?
C34 N14 C43 119.9(4) . . ?
C43 N14 C52 119.1(4) . . ?
C19 N6 C22 126.9(4) . . ?
C19 N6 C21 107.0(4) . . ?
C21 N6 C22 126.0(4) . . ?
C37 N10 Zn2 123.4(4) . 6_575 ?
C37 N10 C39 105.3(5) . . ?
C39 N10 Zn2 130.0(4) . 6_575 ?
C7 N7 C16 119.1(4) . . ?
C7 N7 C25 125.1(4) . . ?
C25 N7 C16 115.6(4) . . ?
C46 N12 Zn1 122.8(4) . 8_465 ?
C46 N12 C48 105.6(4) . . ?
C48 N12 Zn1 131.3(4) . 8_465 ?
C37 N11 C40 124.0(5) . . ?
C37 N11 C38 106.4(5) . . ?
C38 N11 C40 129.3(5) . . ?
C10 N4 C13 126.7(5) . . ?
C10 N4 C12 106.8(5) . . ?
C12 N4 C13 125.9(5) . . ?
C19 N5 Zn2 120.6(4) . 8_465 ?
C19 N5 C20 105.4(4) . . ?
C20 N5 Zn2 133.9(4) . 8_465 ?
C1 N1 Zn1 133.3(4) . . ?
C1 N1 C2 105.4(5) . . ?
C2 N1 Zn1 121.3(5) . . ?
C1 N2 C4 126.1(5) . . ?
C1 N2 C3 105.9(5) . . ?
C3 N2 C4 128.0(5) . . ?
C10 N3 Zn1 127.0(5) . 6_565 ?
C10 N3 C11 106.7(5) . . ?
C11 N3 Zn1 123.7(4) . 6_565 ?
C28 N9 C31 127.8(5) . . ?
C28 N9 C30 106.1(5) . . ?
C30 N9 C31 125.7(5) . . ?
C28 N8 Zn2 133.7(4) . . ?
C28 N8 C29 105.0(5) . . ?
C29 N8 Zn2 121.1(5) . . ?
C33 C34 N14 119.4(5) . . ?
C33 C34 C35 118.8(5) . . ?
C35 C34 N14 121.8(4) . . ?
C50 C49 N13 118.7(4) . . ?
C54 C49 N13 120.4(5) . . ?
C54 C49 C50 121.0(4) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.3(5) . . ?
N13 C46 H46 124.5 . . ?
N12 C46 N13 110.9(5) . . ?
N12 C46 H46 124.5 . . ?
C51 C52 N14 122.3(4) . . ?
C53 C52 N14 119.1(4) . . ?
C53 C52 C51 118.7(4) . . ?
N7 C7 C6 122.3(4) . . ?
C8 C7 N7 119.6(5) . . ?
C8 C7 C6 118.0(5) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(5) . . ?
C51 C50 H50 120.4 . . ?
C32 C31 N9 119.0(5) . . ?
C36 C31 N9 120.8(5) . . ?
C36 C31 C32 120.2(5) . . ?
N9 C28 H28 123.6 . . ?
N8 C28 N9 112.8(5) . . ?
N8 C28 H28 123.6 . . ?
C27 C22 N6 119.4(5) . . ?
C27 C22 C23 120.0(5) . . ?
C23 C22 N6 120.6(5) . . ?
C40 C45 H45 119.8 . . ?
C40 C45 C44 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C22 C27 H27 120.5 . . ?
C22 C27 C26 119.0(5) . . ?
C26 C27 H27 120.5 . . ?
C44 C43 N14 121.1(5) . . ?
C42 C43 N14 120.4(5) . . ?
C42 C43 C44 118.5(5) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
N6 C19 H19 123.8 . . ?
N5 C19 N6 112.3(5) . . ?
N5 C19 H19 123.8 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.9(5) . . ?
C25 C26 H26 119.1 . . ?
C15 C16 N7 118.8(5) . . ?
C17 C16 N7 121.2(5) . . ?
C17 C16 C15 119.9(5) . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 120.9(5) . . ?
C35 C36 H36 119.5 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C42 C41 C40 119.2(5) . . ?
C26 C25 N7 123.2(5) . . ?
C26 C25 C24 117.6(5) . . ?
C24 C25 N7 119.1(5) . . ?
C45 C40 N11 120.1(5) . . ?
C45 C40 C41 120.7(5) . . ?
C41 C40 N11 119.0(5) . . ?
N1 C1 N2 112.2(5) . . ?
N1 C1 H1 123.9 . . ?
N2 C1 H1 123.9 . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 H8 119.6 . . ?
C5 C4 N2 118.4(5) . . ?
C9 C4 N2 120.7(5) . . ?
C9 C4 C5 120.9(5) . . ?
C14 C13 N4 118.8(5) . . ?
C18 C13 N4 120.1(5) . . ?
C18 C13 C14 121.0(5) . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C25 C24 H24 119.2 . . ?
C23 C24 C25 121.7(5) . . ?
C23 C24 H24 119.2 . . ?
N4 C10 N3 111.2(6) . . ?
N4 C10 H10 124.4 . . ?
N3 C10 H10 124.4 . . ?
C8 C9 H9 119.9 . . ?
C4 C9 C8 120.2(5) . . ?
C4 C9 H9 119.9 . . ?
N10 C37 N11 110.2(5) . . ?
N10 C37 H37 124.9 . . ?
N11 C37 H37 124.9 . . ?
N12 C48 H48 124.9 . . ?
C47 C48 N12 110.2(5) . . ?
C47 C48 H48 124.9 . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C49 C54 C53 120.2(5) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C13 C18 H18 120.7 . . ?
C13 C18 C17 118.7(6) . . ?
C17 C18 H18 120.7 . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.8(5) . . ?
C41 C42 H42 119.6 . . ?
N5 C20 H20 125.2 . . ?
C21 C20 N5 109.5(5) . . ?
C21 C20 H20 125.2 . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
N10 C39 H39 124.7 . . ?
C38 C39 N10 110.7(6) . . ?
C38 C39 H39 124.7 . . ?
N13 C47 H47 126.8 . . ?
C48 C47 N13 106.3(5) . . ?
C48 C47 H47 126.8 . . ?
N6 C21 H21 127.1 . . ?
C20 C21 N6 105.9(5) . . ?
C20 C21 H21 127.1 . . ?
N11 C38 H38 126.3 . . ?
C39 C38 N11 107.3(6) . . ?
C39 C38 H38 126.3 . . ?
N3 C11 H11 125.9 . . ?
C12 C11 N3 108.1(6) . . ?
C12 C11 H11 125.9 . . ?
N4 C12 H12 126.4 . . ?
C11 C12 N4 107.1(6) . . ?
C11 C12 H12 126.4 . . ?
N1 C2 H2 125.2 . . ?
N1 C2 C3 109.6(7) . . ?
C3 C2 H2 125.2 . . ?
N9 C30 H30 127.2 . . ?
C29 C30 N9 105.5(7) . . ?
C29 C30 H30 127.2 . . ?
N2 C3 C2 106.9(7) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N8 C29 H29 125.0 . . ?
C30 C29 N8 110.0(7) . . ?
C30 C29 H29 125.0 . . ?
Cr00 O4 Cr00 136(2) . 2_656 ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.282 0.250 16 0 ' '
2 0.000 0.718 0.750 16 0 ' '
3 0.250 0.384 0.500 881 116 ' '
4 0.250 0.611 1.000 881 116 ' '
5 0.500 0.782 0.250 16 0 ' '
6 0.500 0.218 0.750 16 0 ' '
7 0.750 0.884 0.500 881 116 ' '
8 0.750 0.111 1.000 881 116 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
