# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mm
_database_code_depnum_ccdc_archive 'CCDC 990058'
_audit_update_record             
;
2014-03-05 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 N10 O6 Zn2'
_chemical_formula_sum            'C34 H28 N10 O6 Zn2'
_chemical_formula_weight         803.40

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc
_symmetry_space_group_name_Hall  C-2yc

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

_cell_length_a                   8.3860(13)
_cell_length_b                   17.1990(15)
_cell_length_c                   25.132(4)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 94.182(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3615.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7233
_exptl_absorpt_correction_T_max  0.7691
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11503
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         26.42
_reflns_number_total             6543
_reflns_number_gt                4996
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0644P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(14)
_refine_ls_number_reflns         6543
_refine_ls_number_parameters     419
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N9 N 0.5960(7) 0.6358(3) 0.13742(17) 0.0628(14) Uani 1 1 d . . .
O2 O 1.0655(7) 0.7172(3) 0.05594(15) 0.0877(17) Uani 1 1 d . . .
O5 O 1.0689(9) 0.5453(4) 0.1380(3) 0.126(2) Uiso 1 1 d . . .
C30 C 1.1352(13) 0.5200(6) 0.1786(4) 0.108(3) Uiso 1 1 d . . .
N10 N 1.2578(17) 0.4661(8) 0.1779(6) 0.172(4) Uiso 1 1 d . . .
C32 C 1.322(3) 0.4453(11) 0.2246(9) 0.235(8) Uiso 1 1 d . . .
H32A H 1.4043 0.4078 0.2202 0.352 Uiso 1 1 calc R . .
H32B H 1.2409 0.4228 0.2450 0.352 Uiso 1 1 calc R . .
H32C H 1.3664 0.4901 0.2429 0.352 Uiso 1 1 calc R . .
C31 C 1.278(4) 0.4393(18) 0.1238(12) 0.329(15) Uiso 1 1 d . . .
H31A H 1.2077 0.4679 0.0991 0.494 Uiso 1 1 calc R . .
H31B H 1.2527 0.3849 0.1212 0.494 Uiso 1 1 calc R . .
H31C H 1.3867 0.4473 0.1155 0.494 Uiso 1 1 calc R . .
C35 C 0.0341(19) 0.9280(8) 0.9245(6) 0.144(4) Uiso 1 1 d . . .
O8 O 0.0932(12) 0.9376(7) 0.8822(4) 0.172(4) Uiso 1 1 d . . .
N11 N -0.122(2) 0.9185(8) 0.9208(7) 0.193(5) Uiso 1 1 d . . .
C36 C -0.192(4) 0.9038(15) 0.9762(15) 0.363(18) Uiso 1 1 d . . .
H36A H -0.3060 0.8975 0.9711 0.544 Uiso 1 1 calc R . .
H36B H -0.1680 0.9474 0.9993 0.544 Uiso 1 1 calc R . .
H36C H -0.1455 0.8576 0.9921 0.544 Uiso 1 1 calc R . .
C37 C -0.199(5) 0.9115(17) 0.8676(14) 0.358(17) Uiso 1 1 d . . .
H37A H -0.3117 0.9050 0.8697 0.537 Uiso 1 1 calc R . .
H37B H -0.1562 0.8672 0.8502 0.537 Uiso 1 1 calc R . .
H37C H -0.1789 0.9576 0.8476 0.537 Uiso 1 1 calc R . .
Zn1 Zn 0.83395(8) 0.59393(4) 0.13272(2) 0.0585(2) Uani 1 1 d . . .
Zn2 Zn 0.65372(8) 0.24532(3) 0.12527(2) 0.04932(18) Uani 1 1 d . . .
O3 O 0.8945(7) 0.6437(3) 0.20124(14) 0.0755(15) Uani 1 1 d . . .
N4 N 0.7548(5) 0.4834(2) 0.11996(15) 0.0429(10) Uani 1 1 d . . .
O4 O 1.0318(6) 0.7486(2) 0.18773(15) 0.0673(12) Uani 1 1 d . . .
N3 N 0.6895(6) 0.4662(3) 0.07060(16) 0.0529(12) Uani 1 1 d . . .
C19 C 0.8223(6) 0.4106(3) 0.20343(17) 0.0375(11) Uani 1 1 d . . .
N5 N 0.3552(7) 0.6875(2) 0.13836(17) 0.0563(13) Uani 1 1 d . . .
N2 N 0.6569(6) 0.3925(2) 0.06859(17) 0.0513(12) Uani 1 1 d . . .
C5 C 0.9475(7) 0.6166(3) -0.12921(19) 0.0446(13) Uani 1 1 d . . .
C40 C 0.4789(8) 0.6720(3) 0.10863(17) 0.0551(16) Uani 1 1 d . . .
N6 N 0.4003(8) 0.6573(3) 0.18719(16) 0.0625(15) Uani 1 1 d . . .
O1 O 0.8783(9) 0.6342(4) 0.06421(17) 0.124(3) Uani 1 1 d . . .
N1 N 0.7008(5) 0.3600(2) 0.11614(15) 0.0442(11) Uani 1 1 d . . .
C13 C 0.8629(8) 0.6995(3) 0.3612(2) 0.0568(16) Uani 1 1 d . . .
H13 H 0.7968 0.6715 0.3824 0.068 Uiso 1 1 calc R . .
C1 C 0.9766(8) 0.6673(3) 0.03823(19) 0.0475(13) Uani 1 1 d . . .
C20 C 0.7790(7) 0.4661(3) 0.23951(18) 0.0452(12) Uani 1 1 d . . .
H20 H 0.7182 0.5087 0.2275 0.054 Uiso 1 1 calc R . .
C7 C 1.0367(10) 0.6971(4) -0.0551(2) 0.088(3) Uani 1 1 d . . .
H7 H 1.0902 0.7418 -0.0429 0.105 Uiso 1 1 calc R . .
C2 C 0.9734(7) 0.6481(3) -0.02002(17) 0.0429(12) Uani 1 1 d . . .
C17 C 0.7624(6) 0.4174(3) 0.14676(17) 0.0377(11) Uani 1 1 d . . .
C8 C 0.9186(6) 0.6047(3) -0.18778(18) 0.0400(11) Uani 1 1 d . . .
C10 C 0.9638(7) 0.7048(3) 0.21669(18) 0.0422(12) Uani 1 1 d . . .
C18 C 0.9187(7) 0.3500(3) 0.22102(19) 0.0483(13) Uani 1 1 d . . .
H18 H 0.9539 0.3141 0.1968 0.058 Uiso 1 1 calc R . .
C43 C 0.4423(8) 0.7818(3) -0.0207(2) 0.0577(16) Uani 1 1 d . . .
H43 H 0.4194 0.8323 -0.0321 0.069 Uiso 1 1 calc R . .
N8 N 0.5394(9) 0.6252(3) 0.18639(18) 0.0708(17) Uani 1 1 d . . .
C42 C 0.4512(8) 0.7652(3) 0.0324(2) 0.0561(15) Uani 1 1 d . . .
H42 H 0.4381 0.8052 0.0566 0.067 Uiso 1 1 calc R . .
C6 C 1.0218(10) 0.6808(5) -0.1089(2) 0.088(3) Uani 1 1 d . . .
H6 H 1.0649 0.7156 -0.1323 0.106 Uiso 1 1 calc R . .
C21 C 0.8253(7) 0.4589(3) 0.29291(18) 0.0450(12) Uani 1 1 d . . .
H21 H 0.7944 0.4965 0.3167 0.054 Uiso 1 1 calc R . .
C16 C 1.0488(11) 0.7847(4) 0.2961(2) 0.082(2) Uani 1 1 d . . .
H16 H 1.1099 0.8144 0.2743 0.099 Uiso 1 1 calc R . .
C11 C 0.9575(7) 0.7236(3) 0.27453(19) 0.0465(13) Uani 1 1 d . . .
C12 C 0.8647(7) 0.6831(3) 0.30707(19) 0.0503(14) Uani 1 1 d . . .
H12 H 0.8005 0.6432 0.2926 0.060 Uiso 1 1 calc R . .
C41 C 0.4791(9) 0.6913(3) 0.0513(2) 0.0597(17) Uani 1 1 d . . .
C14 C 0.9601(9) 0.7578(3) 0.3835(2) 0.0621(18) Uani 1 1 d . . .
C3 C 0.8966(13) 0.5826(4) -0.0395(2) 0.101(3) Uani 1 1 d . . .
H3 H 0.8487 0.5492 -0.0163 0.121 Uiso 1 1 calc R . .
C15 C 1.0497(11) 0.8018(5) 0.3499(2) 0.088(3) Uani 1 1 d . . .
H15 H 1.1107 0.8432 0.3638 0.106 Uiso 1 1 calc R . .
C9 C 0.9639(8) 0.6575(3) -0.22464(19) 0.0538(15) Uani 1 1 d . . .
H9 H 1.0267 0.6996 -0.2131 0.065 Uiso 1 1 calc R . .
C4 C 0.8901(12) 0.5658(4) -0.0934(2) 0.096(3) Uani 1 1 d . . .
H4 H 0.8457 0.5190 -0.1056 0.115 Uiso 1 1 calc R . .
C45 C 0.4985(13) 0.6505(4) -0.0392(2) 0.103(3) Uani 1 1 d . . .
H45 H 0.5177 0.6111 -0.0633 0.124 Uiso 1 1 calc R . .
C44 C 0.9667(9) 0.7756(4) 0.4418(2) 0.0636(17) Uani 1 1 d . . .
C46 C 0.5027(12) 0.6331(4) 0.0148(2) 0.095(3) Uani 1 1 d . . .
H46 H 0.5215 0.5823 0.0264 0.115 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
N9 C40 1.331(8) . ?
N9 N8 1.363(7) . ?
N9 Zn1 2.133(6) . ?
O2 C1 1.200(7) . ?
O2 Zn2 1.905(4) 3 ?
O5 C30 1.207(10) . ?
O5 Zn1 2.136(7) . ?
C30 N10 1.386(15) . ?
N10 C32 1.304(18) . ?
N10 C31 1.46(3) . ?
C35 O8 1.217(15) . ?
C35 N11 1.315(18) . ?
N11 C37 1.45(3) . ?
N11 C36 1.57(4) . ?
Zn1 O1 1.917(5) . ?
Zn1 O3 1.957(3) . ?
Zn1 N4 2.032(4) . ?
Zn2 O2 1.905(4) 3_445 ?
Zn2 O4 1.936(4) 3_445 ?
Zn2 N5 1.967(5) 3_545 ?
Zn2 N1 2.028(4) . ?
O3 C10 1.248(6) . ?
N4 C17 1.319(6) . ?
N4 N3 1.351(5) . ?
O4 C10 1.218(7) . ?
O4 Zn2 1.936(4) 3 ?
N3 N2 1.297(6) . ?
C19 C18 1.372(7) . ?
C19 C20 1.384(7) . ?
C19 C17 1.480(6) . ?
N5 C40 1.349(8) . ?
N5 N6 1.360(6) . ?
N5 Zn2 1.967(5) 3_455 ?
N2 N1 1.346(6) . ?
C5 C6 1.351(8) . ?
C5 C4 1.366(8) . ?
C5 C8 1.488(6) . ?
C40 C41 1.478(6) . ?
N6 N8 1.292(8) . ?
O1 C1 1.228(8) . ?
N1 C17 1.332(6) . ?
C13 C14 1.384(7) . ?
C13 C12 1.391(7) . ?
C1 C2 1.499(6) . ?
C20 C21 1.375(6) . ?
C7 C2 1.357(8) . ?
C7 C6 1.376(8) . ?
C2 C3 1.371(8) . ?
C8 C9 1.371(7) . ?
C8 C21 1.409(7) 2_564 ?
C10 C11 1.494(6) . ?
C18 C9 1.396(6) 2_565 ?
C43 C42 1.361(7) . ?
C43 C44 1.390(8) 4_464 ?
C42 C41 1.372(7) . ?
C21 C8 1.409(7) 2_565 ?
C16 C15 1.382(8) . ?
C16 C11 1.387(8) . ?
C11 C12 1.362(8) . ?
C41 C46 1.382(8) . ?
C14 C15 1.394(9) . ?
C14 C44 1.494(7) . ?
C3 C4 1.382(8) . ?
C9 C18 1.396(6) 2_564 ?
C45 C44 1.377(9) 4_464 ?
C45 C46 1.389(8) . ?
C44 C45 1.377(9) 4_565 ?
C44 C43 1.390(8) 4_565 ?

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
C40 N9 N8 105.2(5) . . ?
C40 N9 Zn1 141.6(4) . . ?
N8 N9 Zn1 113.2(4) . . ?
C1 O2 Zn2 135.2(4) . 3 ?
C30 O5 Zn1 124.0(8) . . ?
O5 C30 N10 121.8(12) . . ?
C32 N10 C30 115.3(17) . . ?
C32 N10 C31 133.3(19) . . ?
C30 N10 C31 111.1(17) . . ?
O8 C35 N11 115.0(15) . . ?
C35 N11 C37 117(2) . . ?
C35 N11 C36 113.2(19) . . ?
C37 N11 C36 129(3) . . ?
O1 Zn1 O3 125.3(2) . . ?
O1 Zn1 N4 106.2(2) . . ?
O3 Zn1 N4 127.53(17) . . ?
O1 Zn1 N9 99.9(3) . . ?
O3 Zn1 N9 89.3(2) . . ?
N4 Zn1 N9 91.62(19) . . ?
O1 Zn1 O5 87.6(3) . . ?
O3 Zn1 O5 86.4(3) . . ?
N4 Zn1 O5 86.1(2) . . ?
N9 Zn1 O5 172.5(2) . . ?
O2 Zn2 O4 123.8(2) 3_445 3_445 ?
O2 Zn2 N5 107.2(2) 3_445 3_545 ?
O4 Zn2 N5 112.1(2) 3_445 3_545 ?
O2 Zn2 N1 102.10(18) 3_445 . ?
O4 Zn2 N1 100.49(16) 3_445 . ?
N5 Zn2 N1 109.80(19) 3_545 . ?
C10 O3 Zn1 136.6(4) . . ?
C17 N4 N3 106.4(4) . . ?
C17 N4 Zn1 136.2(3) . . ?
N3 N4 Zn1 117.0(3) . . ?
C10 O4 Zn2 139.9(4) . 3 ?
N2 N3 N4 108.6(4) . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 C17 121.4(4) . . ?
C20 C19 C17 119.3(4) . . ?
C40 N5 N6 104.5(5) . . ?
C40 N5 Zn2 133.9(3) . 3_455 ?
N6 N5 Zn2 121.5(4) . 3_455 ?
N3 N2 N1 109.2(4) . . ?
C6 C5 C4 116.6(5) . . ?
C6 C5 C8 121.6(5) . . ?
C4 C5 C8 121.6(5) . . ?
N9 C40 N5 111.0(4) . . ?
N9 C40 C41 125.6(6) . . ?
N5 C40 C41 123.4(5) . . ?
N8 N6 N5 109.9(5) . . ?
C1 O1 Zn1 145.7(5) . . ?
C17 N1 N2 105.9(4) . . ?
C17 N1 Zn2 136.5(3) . . ?
N2 N1 Zn2 117.5(3) . . ?
C14 C13 C12 119.6(5) . . ?
O2 C1 O1 123.8(5) . . ?
O2 C1 C2 119.1(5) . . ?
O1 C1 C2 116.9(5) . . ?
C21 C20 C19 120.6(4) . . ?
C2 C7 C6 120.0(6) . . ?
C7 C2 C3 118.4(5) . . ?
C7 C2 C1 121.2(5) . . ?
C3 C2 C1 120.3(5) . . ?
N4 C17 N1 109.9(4) . . ?
N4 C17 C19 124.0(4) . . ?
N1 C17 C19 126.0(4) . . ?
C9 C8 C21 117.1(4) . 2_564 ?
C9 C8 C5 123.0(4) . . ?
C21 C8 C5 119.6(4) 2_564 . ?
O4 C10 O3 124.2(4) . . ?
O4 C10 C11 119.9(5) . . ?
O3 C10 C11 115.9(5) . . ?
C19 C18 C9 119.8(5) . 2_565 ?
C42 C43 C44 121.1(5) . 4_464 ?
N6 N8 N9 109.4(5) . . ?
C43 C42 C41 122.0(5) . . ?
C5 C6 C7 123.0(6) . . ?
C20 C21 C8 121.1(4) . 2_565 ?
C15 C16 C11 120.5(6) . . ?
C12 C11 C16 118.4(5) . . ?
C12 C11 C10 122.4(5) . . ?
C16 C11 C10 119.2(5) . . ?
C11 C12 C13 122.1(5) . . ?
C42 C41 C46 118.1(5) . . ?
C42 C41 C40 122.3(5) . . ?
C46 C41 C40 119.7(5) . . ?
C13 C14 C15 118.4(5) . . ?
C13 C14 C44 121.6(5) . . ?
C15 C14 C44 120.0(5) . . ?
C2 C3 C4 120.3(6) . . ?
C16 C15 C14 120.8(6) . . ?
C8 C9 C18 122.1(5) . 2_564 ?
C5 C4 C3 121.5(6) . . ?
C44 C45 C46 121.9(5) 4_464 . ?
C45 C44 C43 117.0(5) 4_565 4_565 ?
C45 C44 C14 121.5(5) 4_565 . ?
C43 C44 C14 121.5(5) 4_565 . ?
C41 C46 C45 119.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.065
