#------------------------------------------------------------------------------
#$Date: 2019-09-18 20:12:17 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/05/7200543.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7200543
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
_publ_section_title
;
 Hierarchical multicomponent assembly utilizing sequential metal--ligand
 and hydrogen-bonding interactions
;
_journal_coden_ASTM              CRECF4
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              657
_journal_page_last               662
_journal_paper_doi               10.1039/b817706f
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C24 H28 Cu N2 O4), C12 H8 O4, 2(H2 O)'
_chemical_formula_sum            'C60 H68 Cu2 N4 O14'
_chemical_formula_weight         1196.31
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-09-01
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 104.532(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.2898(8)
_cell_length_b                   7.7309(4)
_cell_length_c                   22.0964(11)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2693.7(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28759
_diffrn_reflns_theta_full        25.268
_diffrn_reflns_theta_max         28.075
_diffrn_reflns_theta_min         2.015
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       needle
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details 'Flack (1983), 5561 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.010(12)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000268
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.625 -0.247E-01 0.339
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0558
_refine_ls_wR_factor_gt          0.0310
_refine_ls_wR_factor_ref         0.0310
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                7434
_reflns_number_total             12470
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3088(2)
_oxford_structure_analysis_title 'gq19_2_123k_0m in P2(1)'
_cod_data_source_file            B817706F.txt
_cod_data_source_block           gq19_2_123k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7200543
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.73276(5) 0.14093(10) 0.71286(3) 0.0158 1.0000 Uani . . . . . .
Cu2 Cu 0.76657(4) 0.73631(10) -0.21017(3) 0.0143 1.0000 Uani . . . . . .
N1 N 0.7872(3) 0.2550(5) 0.79073(17) 0.0190 1.0000 Uani . . . . . .
N2 N 0.6380(3) 0.1144(4) 0.75053(17) 0.0196 1.0000 Uani . . . . . .
N3 N 0.8660(3) 0.7106(4) -0.24327(16) 0.0152 1.0000 Uani . . . . . .
N4 N 0.7048(3) 0.6738(5) -0.29558(17) 0.0184 1.0000 Uani . . . . . .
C1 C 0.9103(4) 0.1815(6) 0.7173(2) 0.0165 1.0000 Uani . . . . . .
C2 C 0.9804(4) 0.1625(6) 0.6884(2) 0.0209 1.0000 Uani . . . . . .
C3 C 1.0597(4) 0.2247(6) 0.7168(2) 0.0242 1.0000 Uani . . . . . .
C4 C 1.0754(5) 0.3060(7) 0.7754(3) 0.0289 1.0000 Uani . . . . . .
C5 C 1.0117(4) 0.3268(7) 0.8043(3) 0.0257 1.0000 Uani . . . . . .
C6 C 0.9277(4) 0.2637(6) 0.7765(2) 0.0189 1.0000 Uani . . . . . .
C7 C 0.8657(4) 0.2913(6) 0.8105(2) 0.0208 1.0000 Uani . . . . . .
C8 C 0.7252(2) 0.2972(5) 0.82812(16) 0.0203 1.0000 Uani . . . . . .
C9 C 0.7619(4) 0.3355(7) 0.8974(2) 0.0286 1.0000 Uani . . . . . .
C10 C 0.6896(3) 0.3722(5) 0.92892(18) 0.0319 1.0000 Uani . . . . . .
C11 C 0.6243(3) 0.2298(6) 0.91796(17) 0.0358 1.0000 Uani . . . . . .
C12 C 0.5885(4) 0.1899(6) 0.8483(2) 0.0290 1.0000 Uani . . . . . .
C13 C 0.6624(2) 0.1520(5) 0.81867(14) 0.0214 1.0000 Uani . . . . . .
C14 C 0.5619(4) 0.0701(6) 0.7223(2) 0.0201 1.0000 Uani . . . . . .
C15 C 0.5335(4) 0.0174(7) 0.6579(3) 0.0211 1.0000 Uani . . . . . .
C16 C 0.4512(4) -0.0488(7) 0.6369(3) 0.0262 1.0000 Uani . . . . . .
C17 C 0.4206(4) -0.1161(7) 0.5797(3) 0.0272 1.0000 Uani . . . . . .
C18 C 0.4751(4) -0.1226(6) 0.5389(2) 0.0205 1.0000 Uani . . . . . .
C19 C 0.5568(4) -0.0590(7) 0.5565(2) 0.0190 1.0000 Uani . . . . . .
C20 C 0.5900(4) 0.0170(6) 0.6175(2) 0.0161 1.0000 Uani . . . . . .
C21 C 1.0275(3) 0.0548(6) 0.6011(2) 0.0298 1.0000 Uani . . . . . .
C22 C 0.9936(4) -0.0533(7) 0.5438(2) 0.0364 1.0000 Uani . . . . . .
C23 C 0.5843(4) -0.1482(7) 0.4606(2) 0.0241 1.0000 Uani . . . . . .
C24 C 0.6550(4) -0.1301(7) 0.4275(3) 0.0272 1.0000 Uani . . . . . .
C31 C 0.9093(4) 0.8787(6) -0.1193(2) 0.0172 1.0000 Uani . . . . . .
C32 C 0.9428(4) 0.9653(6) -0.0617(2) 0.0178 1.0000 Uani . . . . . .
C33 C 1.0217(4) 1.0363(6) -0.0469(2) 0.0226 1.0000 Uani . . . . . .
C34 C 1.0747(4) 1.0170(7) -0.0865(3) 0.0241 1.0000 Uani . . . . . .
C35 C 1.0474(4) 0.9269(7) -0.1419(3) 0.0201 1.0000 Uani . . . . . .
C36 C 0.9634(4) 0.8586(7) -0.1587(2) 0.0177 1.0000 Uani . . . . . .
C37 C 0.9397(4) 0.7711(6) -0.2183(2) 0.0174 1.0000 Uani . . . . . .
C38 C 0.8454(2) 0.6189(4) -0.30381(15) 0.0181 1.0000 Uani . . . . . .
C39 C 0.9115(3) 0.6315(6) -0.3424(2) 0.0236 1.0000 Uani . . . . . .
C40 C 0.8799(3) 0.5284(5) -0.40310(16) 0.0279 1.0000 Uani . . . . . .
C41 C 0.7925(3) 0.5910(5) -0.43935(17) 0.0278 1.0000 Uani . . . . . .
C42 C 0.7273(4) 0.5792(7) -0.4003(2) 0.0244 1.0000 Uani . . . . . .
C43 C 0.7585(2) 0.6824(5) -0.33991(15) 0.0182 1.0000 Uani . . . . . .
C44 C 0.6271(4) 0.6255(7) -0.3111(2) 0.0230 1.0000 Uani . . . . . .
C45 C 0.5680(4) 0.6223(7) -0.2710(3) 0.0221 1.0000 Uani . . . . . .
C46 C 0.4861(4) 0.5673(8) -0.2981(3) 0.0330 1.0000 Uani . . . . . .
C47 C 0.4249(4) 0.5671(8) -0.2658(3) 0.0353 1.0000 Uani . . . . . .
C48 C 0.4448(4) 0.6260(7) -0.2041(3) 0.0303 1.0000 Uani . . . . . .
C49 C 0.5255(3) 0.6803(6) -0.1766(2) 0.0229 1.0000 Uani . . . . . .
C50 C 0.5914(4) 0.6800(6) -0.2083(2) 0.0176 1.0000 Uani . . . . . .
C51 C 0.9112(4) 1.0647(7) 0.0329(2) 0.0261 1.0000 Uani . . . . . .
C52 C 0.8428(4) 1.0497(7) 0.0671(2) 0.0280 1.0000 Uani . . . . . .
C53 C 0.4751(6) 0.7757(13) -0.0940(5) 0.0301 0.5000 Uani D U . . . .
C54 C 0.5040(8) 0.8762(13) -0.0349(5) 0.0362 0.5000 Uani D U . . . .
C63 C 0.5072(5) 0.7094(10) -0.0671(3) 0.0298 0.5000 Uani D U . . . .
C64 C 0.4527(6) 0.8665(11) -0.0690(4) 0.0358 0.5000 Uani D U . . . .
C81 C 0.7079(4) 0.6420(7) 0.1605(2) 0.0217 1.0000 Uani . . . . . .
C82 C 0.6909(4) 0.7279(7) 0.2132(3) 0.0304 1.0000 Uani . . . . . .
C83 C 0.7059(5) 0.6481(8) 0.2695(3) 0.0331 1.0000 Uani . . . . . .
C84 C 0.7414(4) 0.4781(7) 0.2774(3) 0.0214 1.0000 Uani . . . . . .
C85 C 0.7600(4) 0.3921(7) 0.3363(2) 0.0217 1.0000 Uani . . . . . .
C86 C 0.7952(4) 0.2284(7) 0.3426(2) 0.0218 1.0000 Uani . . . . . .
C87 C 0.8128(4) 0.1468(7) 0.2903(2) 0.0257 1.0000 Uani . . . . . .
C88 C 0.7936(4) 0.2255(7) 0.2334(2) 0.0241 1.0000 Uani . . . . . .
C89 C 0.7589(4) 0.3928(7) 0.2249(2) 0.0185 1.0000 Uani . . . . . .
C90 C 0.7407(4) 0.4796(7) 0.1673(3) 0.0207 1.0000 Uani . . . . . .
C91 C 0.6919(4) 0.7430(8) 0.1009(3) 0.0254 1.0000 Uani . . . . . .
C92 C 0.8132(4) 0.1348(8) 0.4034(2) 0.0229 1.0000 Uani . . . . . .
O1 O 0.8357(3) 0.1289(5) 0.68661(16) 0.0186 1.0000 Uani . . . . . .
O2 O 0.6686(3) 0.0712(4) 0.63169(15) 0.0166 1.0000 Uani . . . . . .
O3 O 0.8308(3) 0.8194(4) -0.13108(16) 0.0189 1.0000 Uani . . . . . .
O4 O 0.6675(2) 0.7326(5) -0.17848(16) 0.0181 1.0000 Uani . . . . . .
O5 O 0.9594(2) 0.0829(4) 0.63153(14) 0.0223 1.0000 Uani . . . . . .
O6 O 0.8856(3) 0.9722(5) -0.02440(16) 0.0225 1.0000 Uani . . . . . .
O7 O 0.6122(2) -0.0596(4) 0.51950(16) 0.0185 1.0000 Uani . . . . . .
O8 O 0.5517(2) 0.7403(5) -0.11602(16) 0.0373 1.0000 Uani D U . . . .
O11 O 0.8394(3) -0.0128(5) 0.40791(19) 0.0369 1.0000 Uani . . . . . .
O12 O 0.7949(3) 0.2255(5) 0.44930(16) 0.0269 1.0000 Uani . . . . . .
O13 O 0.7140(3) 0.6568(5) 0.05557(16) 0.0247 1.0000 Uani . . . . . .
O14 O 0.6630(3) 0.8883(6) 0.0951(2) 0.0415 1.0000 Uani . . . . . .
O51 O 0.7184(3) 0.8193(5) -0.04590(17) 0.0263 1.0000 Uani . . . . . .
O52 O 0.7874(3) 0.0679(5) 0.55075(17) 0.0251 1.0000 Uani . . . . . .
H1 H 0.8055 0.1723 0.4824 0.0205 1.0000 Uiso R . . . . .
H2 H 0.7173 0.7136 0.0250 0.0291 1.0000 Uiso R . . . . .
H3 H 0.6861 0.7881 -0.0786 0.0350 1.0000 Uiso R . . . . .
H4 H 0.7599 0.8607 -0.0555 0.0420 1.0000 Uiso R . . . . .
H5 H 0.8236 0.0779 0.5838 0.0351 1.0000 Uiso R . . . . .
H6 H 0.7417 0.0741 0.5600 0.0278 1.0000 Uiso R . . . . .
H31 H 1.1048 0.2127 0.6963 0.0297 1.0000 Uiso R . . . . .
H41 H 1.1314 0.3472 0.7950 0.0306 1.0000 Uiso R . . . . .
H51 H 1.0229 0.3838 0.8441 0.0298 1.0000 Uiso R . . . . .
H71 H 0.8838 0.3421 0.8513 0.0229 1.0000 Uiso R . . . . .
H81 H 0.6948 0.3986 0.8098 0.0239 1.0000 Uiso R . . . . .
H91 H 0.7980 0.4353 0.9017 0.0321 1.0000 Uiso R . . . . .
H92 H 0.7943 0.2378 0.9170 0.0321 1.0000 Uiso R . . . . .
H101 H 0.7134 0.3831 0.9731 0.0391 1.0000 Uiso R . . . . .
H102 H 0.6622 0.4786 0.9128 0.0391 1.0000 Uiso R . . . . .
H111 H 0.5786 0.2642 0.9356 0.0455 1.0000 Uiso R . . . . .
H112 H 0.6502 0.1266 0.9384 0.0455 1.0000 Uiso R . . . . .
H121 H 0.5569 0.2878 0.8281 0.0357 1.0000 Uiso R . . . . .
H122 H 0.5518 0.0909 0.8437 0.0357 1.0000 Uiso R . . . . .
H131 H 0.6915 0.0521 0.8394 0.0270 1.0000 Uiso R . . . . .
H141 H 0.5204 0.0713 0.7464 0.0265 1.0000 Uiso R . . . . .
H161 H 0.4147 -0.0451 0.6648 0.0310 1.0000 Uiso R . . . . .
H171 H 0.3636 -0.1596 0.5673 0.0338 1.0000 Uiso R . . . . .
H181 H 0.4546 -0.1719 0.4980 0.0246 1.0000 Uiso R . . . . .
H211 H 1.0482 0.1634 0.5899 0.0367 1.0000 Uiso R . . . . .
H212 H 1.0729 -0.0064 0.6290 0.0367 1.0000 Uiso R . . . . .
H221 H 1.0378 -0.0746 0.5231 0.0455 1.0000 Uiso R . . . . .
H222 H 0.9481 0.0083 0.5162 0.0455 1.0000 Uiso R . . . . .
H223 H 0.9729 -0.1615 0.5553 0.0455 1.0000 Uiso R . . . . .
H231 H 0.5330 -0.0970 0.4361 0.0289 1.0000 Uiso R . . . . .
H232 H 0.5747 -0.2683 0.4674 0.0289 1.0000 Uiso R . . . . .
H241 H 0.6388 -0.1878 0.3878 0.0306 1.0000 Uiso R . . . . .
H242 H 0.6645 -0.0097 0.4211 0.0306 1.0000 Uiso R . . . . .
H243 H 0.7061 -0.1810 0.4524 0.0306 1.0000 Uiso R . . . . .
H331 H 1.0406 1.1004 -0.0088 0.0247 1.0000 Uiso R . . . . .
H341 H 1.1308 1.0655 -0.0750 0.0298 1.0000 Uiso R . . . . .
H351 H 1.0845 0.9107 -0.1690 0.0272 1.0000 Uiso R . . . . .
H371 H 0.9826 0.7581 -0.2409 0.0222 1.0000 Uiso R . . . . .
H381 H 0.8396 0.4985 -0.2951 0.0217 1.0000 Uiso R . . . . .
H391 H 0.9645 0.5847 -0.3187 0.0316 1.0000 Uiso R . . . . .
H392 H 0.9192 0.7505 -0.3521 0.0316 1.0000 Uiso R . . . . .
H401 H 0.9193 0.5428 -0.4285 0.0352 1.0000 Uiso R . . . . .
H402 H 0.8764 0.4082 -0.3932 0.0352 1.0000 Uiso R . . . . .
H411 H 0.7970 0.7093 -0.4513 0.0354 1.0000 Uiso R . . . . .
H412 H 0.7736 0.5211 -0.4761 0.0354 1.0000 Uiso R . . . . .
H421 H 0.7193 0.4603 -0.3906 0.0276 1.0000 Uiso R . . . . .
H422 H 0.6743 0.6268 -0.4235 0.0276 1.0000 Uiso R . . . . .
H431 H 0.7637 0.8015 -0.3507 0.0234 1.0000 Uiso R . . . . .
H441 H 0.6050 0.5885 -0.3535 0.0254 1.0000 Uiso R . . . . .
H461 H 0.4720 0.5283 -0.3407 0.0359 1.0000 Uiso R . . . . .
H471 H 0.3689 0.5258 -0.2852 0.0421 1.0000 Uiso R . . . . .
H481 H 0.4018 0.6299 -0.1813 0.0378 1.0000 Uiso R . . . . .
H511 H 0.9628 1.0158 0.0580 0.0301 1.0000 Uiso R . . . . .
H512 H 0.9204 1.1840 0.0246 0.0301 1.0000 Uiso R . . . . .
H521 H 0.8592 1.1114 0.1059 0.0324 1.0000 Uiso R . . . . .
H522 H 0.8338 0.9301 0.0751 0.0324 1.0000 Uiso R . . . . .
H523 H 0.7914 1.0983 0.0417 0.0324 1.0000 Uiso R . . . . .
H531 H 0.4356 0.8430 -0.1245 0.0337 0.5000 Uiso R . . . . .
H532 H 0.4487 0.6694 -0.0867 0.0337 0.5000 Uiso R . . . . .
H541 H 0.4560 0.9029 -0.0188 0.0515 0.5000 Uiso R . . . . .
H542 H 0.5308 0.9816 -0.0428 0.0515 0.5000 Uiso R . . . . .
H543 H 0.5438 0.8080 -0.0049 0.0515 0.5000 Uiso R . . . . .
H631 H 0.5465 0.6980 -0.0269 0.0342 0.5000 Uiso R . . . . .
H632 H 0.4727 0.6072 -0.0759 0.0342 0.5000 Uiso R . . . . .
H641 H 0.4210 0.8564 -0.0380 0.0465 0.5000 Uiso R . . . . .
H642 H 0.4881 0.9674 -0.0606 0.0465 0.5000 Uiso R . . . . .
H643 H 0.4144 0.8766 -0.1096 0.0465 0.5000 Uiso R . . . . .
H821 H 0.6689 0.8437 0.2087 0.0385 1.0000 Uiso R . . . . .
H831 H 0.6926 0.7063 0.3043 0.0418 1.0000 Uiso R . . . . .
H851 H 0.7481 0.4484 0.3719 0.0270 1.0000 Uiso R . . . . .
H871 H 0.8387 0.0344 0.2949 0.0323 1.0000 Uiso R . . . . .
H881 H 0.8041 0.1652 0.1981 0.0310 1.0000 Uiso R . . . . .
H901 H 0.7519 0.4228 0.1316 0.0255 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Gd -0.1653 3.9035 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454 101.3980
2.4196 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . N2 . 84.48(18) yes
N1 . Cu1 . O1 . 92.89(17) yes
N2 . Cu1 . O1 . 168.35(16) yes
N1 . Cu1 . O2 . 168.80(16) yes
N2 . Cu1 . O2 . 93.77(16) yes
O1 . Cu1 . O2 . 90.95(16) yes
N3 . Cu2 . N4 . 83.55(17) yes
N3 . Cu2 . O3 . 93.52(17) yes
N4 . Cu2 . O3 . 173.61(16) yes
N3 . Cu2 . O4 . 173.26(15) yes
N4 . Cu2 . O4 . 94.16(17) yes
O3 . Cu2 . O4 . 89.37(17) yes
Cu1 . N1 . C7 . 126.9(4) yes
Cu1 . N1 . C8 . 111.6(3) yes
C7 . N1 . C8 . 121.5(4) yes
Cu1 . N2 . C13 . 112.0(3) yes
Cu1 . N2 . C14 . 126.4(3) yes
C13 . N2 . C14 . 121.6(4) yes
Cu2 . N3 . C37 . 125.5(3) yes
Cu2 . N3 . C38 . 111.6(3) yes
C37 . N3 . C38 . 122.8(4) yes
Cu2 . N4 . C43 . 112.5(3) yes
Cu2 . N4 . C44 . 124.2(3) yes
C43 . N4 . C44 . 123.2(4) yes
C2 . C1 . C6 . 117.1(5) yes
C2 . C1 . O1 . 118.4(5) yes
C6 . C1 . O1 . 124.4(5) yes
C1 . C2 . C3 . 121.2(5) yes
C1 . C2 . O5 . 114.2(5) yes
C3 . C2 . O5 . 124.7(5) yes
C2 . C3 . C4 . 120.8(6) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 119.6 no
C3 . C4 . C5 . 120.1(6) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . C6 . 121.1(5) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 119.3 no
C5 . C6 . C1 . 119.7(6) yes
C5 . C6 . C7 . 116.8(5) yes
C1 . C6 . C7 . 123.5(6) yes
C6 . C7 . N1 . 124.9(5) yes
C6 . C7 . H71 . 117.9 no
N1 . C7 . H71 . 117.3 no
N1 . C8 . C9 . 116.6(4) yes
N1 . C8 . C13 . 107.0(3) yes
C9 . C8 . C13 . 111.6(4) yes
N1 . C8 . H81 . 107.1 no
C9 . C8 . H81 . 107.1 no
C13 . C8 . H81 . 107.0 no
C8 . C9 . C10 . 109.8(5) yes
C8 . C9 . H91 . 109.4 no
C10 . C9 . H91 . 109.1 no
C8 . C9 . H92 . 109.4 no
C10 . C9 . H92 . 109.7 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . C11 . 112.5(4) yes
C9 . C10 . H101 . 108.5 no
C11 . C10 . H101 . 108.5 no
C9 . C10 . H102 . 109.1 no
C11 . C10 . H102 . 108.8 no
H101 . C10 . H102 . 109.5 no
C10 . C11 . C12 . 112.5(4) yes
C10 . C11 . H111 . 108.7 no
C12 . C11 . H111 . 108.9 no
C10 . C11 . H112 . 108.8 no
C12 . C11 . H112 . 108.4 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . C13 . 108.9(4) yes
C11 . C12 . H121 . 109.5 no
C13 . C12 . H121 . 109.7 no
C11 . C12 . H122 . 109.7 no
C13 . C12 . H122 . 109.6 no
H121 . C12 . H122 . 109.5 no
C12 . C13 . C8 . 112.2(3) yes
C12 . C13 . N2 . 115.5(3) yes
C8 . C13 . N2 . 106.7(3) yes
C12 . C13 . H131 . 107.3 no
C8 . C13 . H131 . 107.3 no
N2 . C13 . H131 . 107.4 no
N2 . C14 . C15 . 125.8(5) yes
N2 . C14 . H141 . 117.1 no
C15 . C14 . H141 . 117.0 no
C14 . C15 . C16 . 118.3(6) yes
C14 . C15 . C20 . 121.3(6) yes
C16 . C15 . C20 . 120.2(5) yes
C15 . C16 . C17 . 123.6(6) yes
C15 . C16 . H161 . 118.1 no
C17 . C16 . H161 . 118.3 no
C16 . C17 . C18 . 117.9(6) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 121.5 no
C17 . C18 . C19 . 121.5(5) yes
C17 . C18 . H181 . 119.1 no
C19 . C18 . H181 . 119.4 no
C18 . C19 . C20 . 121.2(5) yes
C18 . C19 . O7 . 124.5(5) yes
C20 . C19 . O7 . 114.3(5) yes
C19 . C20 . C15 . 115.6(5) yes
C19 . C20 . O2 . 118.0(5) yes
C15 . C20 . O2 . 126.3(5) yes
C22 . C21 . O5 . 108.2(4) yes
C22 . C21 . H211 . 110.4 no
O5 . C21 . H211 . 110.2 no
C22 . C21 . H212 . 109.2 no
O5 . C21 . H212 . 109.3 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . H221 . 109.7 no
C21 . C22 . H222 . 108.8 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 110.0 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C24 . C23 . O7 . 106.7(4) yes
C24 . C23 . H231 . 110.4 no
O7 . C23 . H231 . 110.3 no
C24 . C23 . H232 . 109.8 no
O7 . C23 . H232 . 110.2 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . H241 . 109.3 no
C23 . C24 . H242 . 109.3 no
H241 . C24 . H242 . 109.5 no
C23 . C24 . H243 . 109.8 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
C32 . C31 . C36 . 116.8(5) yes
C32 . C31 . O3 . 118.4(5) yes
C36 . C31 . O3 . 124.8(5) yes
C31 . C32 . C33 . 122.3(5) yes
C31 . C32 . O6 . 112.6(5) yes
C33 . C32 . O6 . 125.1(5) yes
C32 . C33 . C34 . 120.5(5) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.9 no
C33 . C34 . C35 . 120.1(6) yes
C33 . C34 . H341 . 119.5 no
C35 . C34 . H341 . 120.4 no
C34 . C35 . C36 . 119.5(6) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 120.1 no
C35 . C36 . C31 . 120.7(5) yes
C35 . C36 . C37 . 115.5(5) yes
C31 . C36 . C37 . 123.7(6) yes
C36 . C37 . N3 . 124.9(5) yes
C36 . C37 . H371 . 117.5 no
N3 . C37 . H371 . 117.7 no
N3 . C38 . C39 . 116.1(3) yes
N3 . C38 . C43 . 106.9(3) yes
C39 . C38 . C43 . 112.3(3) yes
N3 . C38 . H381 . 107.1 no
C39 . C38 . H381 . 107.0 no
C43 . C38 . H381 . 107.0 no
C38 . C39 . C40 . 108.9(4) yes
C38 . C39 . H391 . 109.6 no
C40 . C39 . H391 . 109.8 no
C38 . C39 . H392 . 109.5 no
C40 . C39 . H392 . 109.6 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . C41 . 111.0(3) yes
C39 . C40 . H401 . 108.9 no
C41 . C40 . H401 . 109.2 no
C39 . C40 . H402 . 109.2 no
C41 . C40 . H402 . 109.0 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . C42 . 111.9(3) yes
C40 . C41 . H411 . 108.7 no
C42 . C41 . H411 . 109.0 no
C40 . C41 . H412 . 109.0 no
C42 . C41 . H412 . 108.8 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . C43 . 109.6(4) yes
C41 . C42 . H421 . 109.6 no
C43 . C42 . H421 . 109.8 no
C41 . C42 . H422 . 109.5 no
C43 . C42 . H422 . 108.9 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C38 . 110.6(3) yes
C42 . C43 . N4 . 115.8(4) yes
C38 . C43 . N4 . 105.5(3) yes
C42 . C43 . H431 . 108.4 no
C38 . C43 . H431 . 108.1 no
N4 . C43 . H431 . 108.2 no
N4 . C44 . C45 . 126.8(5) yes
N4 . C44 . H441 . 116.8 no
C45 . C44 . H441 . 116.3 no
C44 . C45 . C46 . 116.9(5) yes
C44 . C45 . C50 . 122.1(6) yes
C46 . C45 . C50 . 120.9(6) yes
C45 . C46 . C47 . 121.7(6) yes
C45 . C46 . H461 . 119.2 no
C47 . C46 . H461 . 119.1 no
C46 . C47 . C48 . 119.3(6) yes
C46 . C47 . H471 . 120.3 no
C48 . C47 . H471 . 120.4 no
C47 . C48 . C49 . 119.7(6) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 120.3 no
C48 . C49 . C50 . 122.7(5) yes
C48 . C49 . O8 . 124.2(5) yes
C50 . C49 . O8 . 113.0(5) yes
C49 . C50 . C45 . 115.7(5) yes
C49 . C50 . O4 . 119.1(5) yes
C45 . C50 . O4 . 125.2(5) yes
C52 . C51 . O6 . 108.7(5) yes
C52 . C51 . H511 . 109.4 no
O6 . C51 . H511 . 109.6 no
C52 . C51 . H512 . 110.0 no
O6 . C51 . H512 . 109.7 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . H521 . 109.7 no
C51 . C52 . H522 . 109.7 no
H521 . C52 . H522 . 109.5 no
C51 . C52 . H523 . 109.0 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C54 . C53 . O8 . 106.1(7) yes
C54 . C53 . H531 . 110.0 no
O8 . C53 . H531 . 109.9 no
C54 . C53 . H532 . 110.8 no
O8 . C53 . H532 . 110.4 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . H541 . 109.2 no
C53 . C54 . H542 . 110.0 no
H541 . C54 . H542 . 109.5 no
C53 . C54 . H543 . 109.2 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
C64 . C63 . O8 . 104.3(6) yes
C64 . C63 . H631 . 110.7 no
O8 . C63 . H631 . 111.0 no
C64 . C63 . H632 . 110.5 no
O8 . C63 . H632 . 110.9 no
H631 . C63 . H632 . 109.5 no
C63 . C64 . H641 . 109.6 no
C63 . C64 . H642 . 109.3 no
H641 . C64 . H642 . 109.5 no
C63 . C64 . H643 . 109.5 no
H641 . C64 . H643 . 109.5 no
H642 . C64 . H643 . 109.5 no
C82 . C81 . C90 . 119.5(5) yes
C82 . C81 . C91 . 116.6(5) yes
C90 . C81 . C91 . 123.8(5) yes
C81 . C82 . C83 . 120.7(5) yes
C81 . C82 . H821 . 119.7 no
C83 . C82 . H821 . 119.6 no
C82 . C83 . C84 . 120.3(6) yes
C82 . C83 . H831 . 119.8 no
C84 . C83 . H831 . 119.9 no
C83 . C84 . C85 . 121.9(5) yes
C83 . C84 . C89 . 118.9(4) yes
C85 . C84 . C89 . 119.2(4) yes
C84 . C85 . C86 . 120.5(5) yes
C84 . C85 . H851 . 119.8 no
C86 . C85 . H851 . 119.7 no
C85 . C86 . C87 . 119.4(5) yes
C85 . C86 . C92 . 121.3(5) yes
C87 . C86 . C92 . 119.3(5) yes
C86 . C87 . C88 . 120.8(5) yes
C86 . C87 . H871 . 119.5 no
C88 . C87 . H871 . 119.8 no
C87 . C88 . C89 . 121.8(5) yes
C87 . C88 . H881 . 119.1 no
C89 . C88 . H881 . 119.1 no
C84 . C89 . C88 . 118.2(4) yes
C84 . C89 . C90 . 118.5(4) yes
C88 . C89 . C90 . 123.2(5) yes
C89 . C90 . C81 . 122.0(5) yes
C89 . C90 . H901 . 119.1 no
C81 . C90 . H901 . 118.9 no
C81 . C91 . O13 . 112.5(5) yes
C81 . C91 . O14 . 123.7(5) yes
O13 . C91 . O14 . 123.8(5) yes
C86 . C92 . O11 . 121.1(5) yes
C86 . C92 . O12 . 113.7(5) yes
O11 . C92 . O12 . 125.2(5) yes
C1 . O1 . Cu1 . 127.2(3) yes
C20 . O2 . Cu1 . 125.9(3) yes
C31 . O3 . Cu2 . 125.3(3) yes
C50 . O4 . Cu2 . 126.7(3) yes
C21 . O5 . C2 . 116.8(4) yes
C51 . O6 . C32 . 117.2(4) yes
C23 . O7 . C19 . 116.0(4) yes
C53 . O8 . C49 . 107.5(5) yes
C63 . O8 . C49 . 124.9(5) yes
C92 . O12 . H1 . 112.3 no
C91 . O13 . H2 . 116.2 no
H3 . O51 . H4 . 106.0 no
H5 . O52 . H6 . 105.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 1.939(4) yes
Cu1 . N2 . 1.940(4) yes
Cu1 . O1 . 1.910(4) yes
Cu1 . O2 . 1.913(3) yes
Cu2 . N3 . 1.947(4) yes
Cu2 . N4 . 1.963(4) yes
Cu2 . O3 . 1.909(3) yes
Cu2 . O4 . 1.913(4) yes
N1 . C7 . 1.274(7) yes
N1 . C8 . 1.494(5) yes
N2 . C13 . 1.486(5) yes
N2 . C14 . 1.286(7) yes
N3 . C37 . 1.278(6) yes
N3 . C38 . 1.476(5) yes
N4 . C43 . 1.469(5) yes
N4 . C44 . 1.281(7) yes
C1 . C2 . 1.448(8) yes
C1 . C6 . 1.418(7) yes
C1 . O1 . 1.299(6) yes
C2 . C3 . 1.373(7) yes
C2 . O5 . 1.363(6) yes
C3 . C4 . 1.405(8) yes
C3 . H31 . 0.960 no
C4 . C5 . 1.358(10) yes
C4 . H41 . 0.960 no
C5 . C6 . 1.437(8) yes
C5 . H51 . 0.960 no
C6 . C7 . 1.418(9) yes
C7 . H71 . 0.960 no
C8 . C9 . 1.526(6) yes
C8 . C13 . 1.498(5) yes
C8 . H81 . 0.960 no
C9 . C10 . 1.538(8) yes
C9 . H91 . 0.960 no
C9 . H92 . 0.960 no
C10 . C11 . 1.508(6) yes
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
C11 . C12 . 1.534(6) yes
C11 . H111 . 0.960 no
C11 . H112 . 0.960 no
C12 . C13 . 1.536(6) yes
C12 . H121 . 0.960 no
C12 . H122 . 0.960 no
C13 . H131 . 0.960 no
C14 . C15 . 1.440(7) yes
C14 . H141 . 0.960 no
C15 . C16 . 1.401(9) yes
C15 . C20 . 1.434(9) yes
C16 . C17 . 1.342(9) yes
C16 . H161 . 0.960 no
C17 . C18 . 1.416(9) yes
C17 . H171 . 0.960 no
C18 . C19 . 1.379(8) yes
C18 . H181 . 0.960 no
C19 . C20 . 1.445(7) yes
C19 . O7 . 1.363(7) yes
C20 . O2 . 1.307(7) yes
C21 . C22 . 1.501(7) yes
C21 . O5 . 1.451(6) yes
C21 . H211 . 0.960 no
C21 . H212 . 0.960 no
C22 . H221 . 0.960 no
C22 . H222 . 0.960 no
C22 . H223 . 0.960 no
C23 . C24 . 1.517(9) yes
C23 . O7 . 1.440(6) yes
C23 . H231 . 0.960 no
C23 . H232 . 0.960 no
C24 . H241 . 0.960 no
C24 . H242 . 0.960 no
C24 . H243 . 0.960 no
C31 . C32 . 1.421(7) yes
C31 . C36 . 1.395(9) yes
C31 . O3 . 1.320(7) yes
C32 . C33 . 1.359(8) yes
C32 . O6 . 1.391(7) yes
C33 . C34 . 1.383(9) yes
C33 . H331 . 0.960 no
C34 . C35 . 1.381(8) yes
C34 . H341 . 0.960 no
C35 . C36 . 1.427(8) yes
C35 . H351 . 0.960 no
C36 . C37 . 1.444(7) yes
C37 . H371 . 0.960 no
C38 . C39 . 1.535(6) yes
C38 . C43 . 1.521(5) yes
C38 . H381 . 0.960 no
C39 . C40 . 1.535(6) yes
C39 . H391 . 0.960 no
C39 . H392 . 0.960 no
C40 . C41 . 1.526(6) yes
C40 . H401 . 0.960 no
C40 . H402 . 0.960 no
C41 . C42 . 1.530(8) yes
C41 . H411 . 0.960 no
C41 . H412 . 0.960 no
C42 . C43 . 1.528(6) yes
C42 . H421 . 0.960 no
C42 . H422 . 0.960 no
C43 . H431 . 0.960 no
C44 . C45 . 1.463(9) yes
C44 . H441 . 0.960 no
C45 . C46 . 1.386(8) yes
C45 . C50 . 1.414(7) yes
C46 . C47 . 1.363(10) yes
C46 . H461 . 0.960 no
C47 . C48 . 1.396(9) yes
C47 . H471 . 0.960 no
C48 . C49 . 1.369(8) yes
C48 . H481 . 0.960 no
C49 . C50 . 1.420(8) yes
C49 . O8 . 1.379(6) yes
C50 . O4 . 1.315(6) yes
C51 . C52 . 1.498(9) yes
C51 . O6 . 1.423(6) yes
C51 . H511 . 0.960 no
C51 . H512 . 0.960 no
C52 . H521 . 0.960 no
C52 . H522 . 0.960 no
C52 . H523 . 0.960 no
C53 . C54 . 1.490(8) yes
C53 . O8 . 1.475(8) yes
C53 . H531 . 0.960 no
C53 . H532 . 0.960 no
C54 . H541 . 0.960 no
C54 . H542 . 0.960 no
C54 . H543 . 0.960 no
C63 . C64 . 1.498(8) yes
C63 . O8 . 1.465(6) yes
C63 . H631 . 0.960 no
C63 . H632 . 0.960 no
C64 . H641 . 0.960 no
C64 . H642 . 0.960 no
C64 . H643 . 0.960 no
C81 . C82 . 1.425(8) yes
C81 . C90 . 1.358(8) yes
C81 . C91 . 1.497(7) yes
C82 . C83 . 1.356(8) yes
C82 . H821 . 0.960 no
C83 . C84 . 1.429(8) yes
C83 . H831 . 0.960 no
C84 . C85 . 1.424(7) yes
C84 . C89 . 1.425(4) yes
C85 . C86 . 1.382(8) yes
C85 . H851 . 0.960 no
C86 . C87 . 1.409(8) yes
C86 . C92 . 1.489(7) yes
C87 . C88 . 1.359(7) yes
C87 . H871 . 0.960 no
C88 . C89 . 1.405(7) yes
C88 . H881 . 0.960 no
C89 . C90 . 1.403(7) yes
C90 . H901 . 0.960 no
C91 . O13 . 1.327(7) yes
C91 . O14 . 1.212(7) yes
C92 . O11 . 1.213(7) yes
C92 . O12 . 1.326(7) yes
O12 . H1 . 0.819 no
O13 . H2 . 0.819 no
O51 . H3 . 0.817 no
O51 . H4 . 0.821 no
O52 . H5 . 0.820 no
O52 . H6 . 0.821 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O12 . H1 . O52 . 159 0.82 1.80 2.581(2) yes
O13 . H2 . O51 . 174 0.82 1.77 2.587(2) yes
O51 . H3 . O4 . 148 0.82 2.19 2.915(2) yes
O51 . H3 . O8 . 139 0.82 2.17 2.835(2) yes
O51 . H4 . O6 . 148 0.82 2.17 2.897(2) yes
O52 . H5 . O5 . 147 0.82 2.20 2.923(2) yes
