#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:34:19 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/66/7226630.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_7226630
loop_
_publ_author_name
'Wang, Kangcai'
'Liu, Tianlin'
'Liu, Yuji'
'Tian, Xin'
'Sun, Jie'
'Zhang, Qinghua'
_publ_section_title
;
 Fluorescent heterometallic MOFs: tunable framework charges and
 application for explosives detection
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8301
_journal_paper_doi               10.1039/C6CE01818A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C76 H67 Ca2 Cd4 N5 O35'
_chemical_formula_weight         2140.11
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9990(11)
_cell_length_b                   18.6284(11)
_cell_length_c                   35.123(2)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.454
_cell_measurement_theta_min      2.293
_cell_volume                     13085.1(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            85986
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.673
_refine_diff_density_min         -3.090
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         21852
_refine_ls_number_restraints     467
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+123.5862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                18981
_reflns_number_total             21852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01818a2.cif
_cod_data_source_block           a_sq_s_sq_s_sq_d
_cod_depositor_comments
'Adding full bibliography for 7226626--7226630.cif.'
_cod_original_cell_volume        13084.9(13)
_cod_database_code               7226630
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'
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
C1 C 0.7209(5) 0.3411(6) 0.6770(3) 0.032(2) Uani 1 1 d U
C2 C 0.6830(5) 0.4112(6) 0.6780(3) 0.038(2) Uani 1 1 d U
C02B C 0.9733(5) 0.2685(6) 0.6289(3) 0.033(2) Uani 1 1 d U
C3 C 0.6790(5) 0.4492(6) 0.7116(3) 0.035(2) Uani 1 1 d U
H3 H 0.6998 0.4310 0.7332 0.042 Uiso 1 1 calc R
C4 C 0.6448(5) 0.5140(6) 0.7142(3) 0.031(2) Uani 1 1 d U
H4 H 0.6423 0.5389 0.7371 0.038 Uiso 1 1 calc R
C5 C 0.6137(5) 0.5410(6) 0.6808(3) 0.032(2) Uani 1 1 d U
C6 C 0.6195(6) 0.5042(7) 0.6470(3) 0.049(3) Uani 1 1 d U
H6 H 0.6007 0.5231 0.6250 0.058 Uiso 1 1 calc R
C7 C 0.6527(6) 0.4398(7) 0.6456(3) 0.048(3) Uani 1 1 d U
H7 H 0.6550 0.4149 0.6227 0.057 Uiso 1 1 calc R
C8 C 0.5722(5) 0.6087(6) 0.6830(3) 0.031(2) Uani 1 1 d U
C9 C 0.7354(5) 0.1090(5) 0.6667(3) 0.029(2) Uani 1 1 d U
C10 C 0.6988(5) 0.0374(6) 0.6703(3) 0.031(2) Uani 1 1 d U
C11 C 0.6915(6) -0.0088(7) 0.6395(3) 0.044(3) Uani 1 1 d U
H11 H 0.7112 0.0024 0.6163 0.052 Uiso 1 1 calc R
C12 C 0.6553(6) -0.0710(6) 0.6435(3) 0.036(2) Uani 1 1 d U
H12 H 0.6486 -0.1008 0.6226 0.043 Uiso 1 1 calc R
C13 C 0.6286(4) -0.0896(5) 0.6787(3) 0.0270(19) Uani 1 1 d U
C14 C 0.6355(4) -0.0446(5) 0.7097(3) 0.027(2) Uani 1 1 d U
H14 H 0.6164 -0.0566 0.7330 0.033 Uiso 1 1 calc R
C15 C 0.6707(5) 0.0175(6) 0.7057(3) 0.033(2) Uani 1 1 d U
H15 H 0.6763 0.0475 0.7266 0.040 Uiso 1 1 calc R
C16 C 0.5908(5) -0.1596(6) 0.6828(3) 0.031(2) Uani 1 1 d U
C17 C 0.8334(5) 0.1402(6) 0.5271(3) 0.029(2) Uani 1 1 d U
C18 C 0.8665(5) 0.0667(6) 0.5300(3) 0.028(2) Uani 1 1 d U
C19 C 0.8882(6) 0.0330(6) 0.4970(3) 0.037(2) Uani 1 1 d U
H19 H 0.8795 0.0529 0.4733 0.045 Uiso 1 1 calc R
C20 C 0.9236(6) -0.0315(6) 0.5002(3) 0.044(3) Uani 1 1 d U
H20 H 0.9412 -0.0530 0.4785 0.053 Uiso 1 1 calc R
C21 C 0.9323(5) -0.0633(6) 0.5349(3) 0.030(2) Uani 1 1 d U
C22 C 0.9087(6) -0.0332(6) 0.5660(3) 0.039(2) Uani 1 1 d U
H22 H 0.9133 -0.0563 0.5894 0.047 Uiso 1 1 calc R
C23 C 0.8758(6) 0.0352(7) 0.5641(3) 0.043(3) Uani 1 1 d U
H23 H 0.8610 0.0576 0.5862 0.051 Uiso 1 1 calc R
C24 C 0.9694(5) -0.1333(6) 0.5388(3) 0.036(2) Uani 1 1 d U
C25 C 0.6853(6) 0.2562(7) 0.4364(4) 0.043(3) Uani 1 1 d U
C26 C 0.6537(7) 0.2570(7) 0.3966(4) 0.043(3) Uani 1 1 d U
C27 C 0.5965(6) 0.2190(8) 0.3917(3) 0.049(3) Uani 1 1 d U
H27 H 0.5768 0.1944 0.4119 0.059 Uiso 1 1 calc R
C28 C 0.5677(6) 0.2179(7) 0.3548(4) 0.050(3) Uani 1 1 d U
H28 H 0.5324 0.1872 0.3492 0.060 Uiso 1 1 calc R
C29 C 0.5936(5) 0.2645(5) 0.3263(3) 0.026(2) Uani 1 1 d U
C30 C 0.6460(6) 0.3054(7) 0.3345(4) 0.043(3) Uani 1 1 d U
H30 H 0.6614 0.3381 0.3165 0.051 Uiso 1 1 calc R
C31 C 0.6781(6) 0.3002(7) 0.3691(4) 0.046(3) Uani 1 1 d U
H31 H 0.7167 0.3267 0.3735 0.056 Uiso 1 1 calc R
C32 C 0.5567(5) 0.2653(6) 0.2884(3) 0.031(2) Uani 1 1 d U
C33 C 0.8258(6) 0.3685(6) 0.5487(3) 0.038(2) Uani 1 1 d U
C34 C 0.8600(5) 0.4394(6) 0.5523(3) 0.037(2) Uani 1 1 d U
C35 C 0.8740(8) 0.4721(7) 0.5891(4) 0.061(4) Uani 1 1 d U
H35 H 0.8603 0.4493 0.6114 0.073 Uiso 1 1 calc R
C36 C 0.9078(7) 0.5373(7) 0.5911(4) 0.052(3) Uani 1 1 d U
H36 H 0.9177 0.5578 0.6146 0.062 Uiso 1 1 calc R
C37 C 0.9255(5) 0.5695(6) 0.5594(3) 0.035(2) Uani 1 1 d U
C38 C 0.9126(5) 0.5417(6) 0.5234(3) 0.035(2) Uani 1 1 d U
H38 H 0.9253 0.5677 0.5019 0.042 Uiso 1 1 calc R
C39 C 0.8814(6) 0.4767(6) 0.5190(4) 0.044(3) Uani 1 1 d U
H39 H 0.8743 0.4574 0.4949 0.053 Uiso 1 1 calc R
C40 C 0.9634(5) 0.6419(6) 0.5617(3) 0.029(2) Uani 1 1 d U
C41 C 0.9177(5) 0.2731(6) 0.6571(3) 0.034(2) Uani 1 1 d U
C42 C 1.0305(5) 0.3125(6) 0.6317(3) 0.038(3) Uani 1 1 d U
H42 H 1.0319 0.3482 0.6502 0.045 Uiso 1 1 calc R
C43 C 1.0834(5) 0.3039(5) 0.6079(3) 0.028(2) Uani 1 1 d U
H43 H 1.1193 0.3356 0.6093 0.033 Uiso 1 1 calc R
C45 C 1.0265(5) 0.2001(6) 0.5771(3) 0.032(2) Uani 1 1 d U
H45 H 1.0260 0.1641 0.5588 0.038 Uiso 1 1 calc R
C46 C 0.9718(5) 0.2097(6) 0.6011(3) 0.038(3) Uani 1 1 d U
H46 H 0.9350 0.1794 0.5995 0.045 Uiso 1 1 calc R
C47 C 1.0845(5) 0.2467(6) 0.5809(4) 0.033(2) Uani 1 1 d U
C48 C 1.1431(5) 0.2357(7) 0.5553(3) 0.033(2) Uani 1 1 d U
C49 C 1.1607(5) 0.7357(8) 0.5715(3) 0.040(3) Uani 1 1 d U
C50 C 1.2189(5) 0.7493(6) 0.5973(3) 0.031(2) Uani 1 1 d U
C51 C 1.2206(5) 0.7993(6) 0.6224(3) 0.037(2) Uani 1 1 d U
H51 H 1.1835 0.8288 0.6255 0.044 Uiso 1 1 calc R
C52 C 1.2783(5) 0.8107(6) 0.6457(3) 0.039(3) Uani 1 1 d U
H52 H 1.2805 0.8505 0.6616 0.047 Uiso 1 1 calc R
C53 C 1.3286(5) 0.7644(6) 0.6446(3) 0.033(2) Uani 1 1 d U
C54 C 1.3288(5) 0.7068(6) 0.6182(3) 0.034(2) Uani 1 1 d U
H54 H 1.3654 0.6762 0.6166 0.041 Uiso 1 1 calc R
C55 C 1.2742(5) 0.6968(6) 0.5952(3) 0.036(2) Uani 1 1 d U
H55 H 1.2721 0.6580 0.5786 0.043 Uiso 1 1 calc R
C56 C 1.3878(5) 0.7707(7) 0.6712(4) 0.040(3) Uani 1 1 d U
C57 C 1.1121(5) 0.7387(7) 0.4489(3) 0.036(2) Uani 1 1 d DU
C58 C 1.1359(5) 0.7412(7) 0.4071(3) 0.035(2) Uani 1 1 d DU
C59 C 1.1846(6) 0.7846(8) 0.3955(3) 0.049(3) Uani 1 1 d U
H59 H 1.2078 0.8116 0.4134 0.059 Uiso 1 1 calc R
C60 C 1.2019(5) 0.7907(6) 0.3565(3) 0.039(3) Uani 1 1 d U
H60 H 1.2354 0.8217 0.3485 0.047 Uiso 1 1 calc R
C61 C 1.1675(5) 0.7493(6) 0.3314(3) 0.036(2) Uani 1 1 d U
C62 C 1.1173(6) 0.6992(6) 0.3446(3) 0.042(3) Uani 1 1 d U
H62 H 1.0954 0.6688 0.3277 0.050 Uiso 1 1 calc R
C63 C 1.1034(6) 0.6978(7) 0.3816(4) 0.047(3) Uani 1 1 d U
H63 H 1.0708 0.6664 0.3905 0.056 Uiso 1 1 calc R
C64 C 1.1807(6) 0.7583(6) 0.2894(4) 0.042(2) Uani 1 1 d U
C65 C 1.4671(8) 0.9957(10) 0.7210(6) 0.093(5) Uani 1 1 d U
H65A H 1.4713 1.0296 0.7005 0.139 Uiso 1 1 calc R
H65B H 1.4764 0.9483 0.7117 0.139 Uiso 1 1 calc R
H65C H 1.4983 1.0077 0.7408 0.139 Uiso 1 1 calc R
C66 C 1.3920(8) 1.0652(7) 0.7553(5) 0.066(4) Uani 1 1 d U
H66A H 1.3903 1.1032 0.7369 0.099 Uiso 1 1 calc R
H66B H 1.4297 1.0723 0.7718 0.099 Uiso 1 1 calc R
H66C H 1.3516 1.0652 0.7701 0.099 Uiso 1 1 calc R
C67 C 1.0914(11) 0.3175(11) 0.7363(6) 0.112(6) Uani 1 1 d U
H67A H 1.0536 0.3360 0.7226 0.168 Uiso 1 1 calc R
H67B H 1.1275 0.3088 0.7188 0.168 Uiso 1 1 calc R
H67C H 1.1054 0.3519 0.7550 0.168 Uiso 1 1 calc R
C68 C 1.1348(11) 0.2233(14) 0.7753(7) 0.128(7) Uani 1 1 d U
H68A H 1.1573 0.1889 0.7595 0.192 Uiso 1 1 calc R
H68B H 1.1227 0.2012 0.7990 0.192 Uiso 1 1 calc R
H68C H 1.1641 0.2632 0.7801 0.192 Uiso 1 1 calc R
C69 C 1.1966(16) 0.4591(18) 0.5195(10) 0.173(9) Uani 1 1 d U
C70 C 1.1048(15) 0.5405(18) 0.4890(9) 0.158(9) Uani 1 1 d U
C71 C 0.7575(7) -0.1674(9) 0.7414(5) 0.085(5) Uani 1 1 d DU
H71A H 0.7684 -0.1974 0.7200 0.128 Uiso 1 1 calc R
H71B H 0.7980 -0.1518 0.7535 0.128 Uiso 1 1 calc R
H71C H 0.7327 -0.1264 0.7328 0.128 Uiso 1 1 calc R
C72 C 0.6897(6) -0.1478(8) 0.7936(4) 0.064(4) Uani 1 1 d DU
H72A H 0.7203 -0.1084 0.7911 0.096 Uiso 1 1 calc R
H72B H 0.6866 -0.1617 0.8199 0.096 Uiso 1 1 calc R
H72C H 0.6464 -0.1336 0.7846 0.096 Uiso 1 1 calc R
C73 C 0.8877(7) 0.0736(8) 0.7205(5) 0.064(3) Uani 1 1 d U
C74 C 0.8436(9) 0.0381(12) 0.7560(6) 0.105(7) Uani 1 1 d U
H74A H 0.8107 0.0059 0.7459 0.158 Uiso 1 1 calc R
H74B H 0.8217 0.0757 0.7700 0.158 Uiso 1 1 calc R
H74C H 0.8730 0.0123 0.7728 0.158 Uiso 1 1 calc R
C75 C 0.8942(11) -0.0538(8) 0.6977(5) 0.104(7) Uani 1 1 d U
H75A H 0.8957 -0.0725 0.7231 0.156 Uiso 1 1 calc R
H75B H 0.9272 -0.0776 0.6823 0.156 Uiso 1 1 calc R
H75C H 0.8506 -0.0618 0.6870 0.156 Uiso 1 1 calc R
C76 C 0.9426(10) 0.0559(11) 0.6653(5) 0.095(6) Uani 1 1 d U
H76A H 0.9103 0.0754 0.6480 0.142 Uiso 1 1 calc R
H76B H 0.9663 0.0173 0.6531 0.142 Uiso 1 1 calc R
H76C H 0.9737 0.0927 0.6726 0.142 Uiso 1 1 calc R
Ca1 Ca 0.77774(9) 0.23396(11) 0.60644(5) 0.0206(4) Uani 1 1 d U
Cd1 Cd 0.81886(3) 0.22973(4) 0.71112(2) 0.02910(18) Uani 1 1 d U
O1 O 0.7520(4) 0.3239(4) 0.7058(2) 0.0473(19) Uani 1 1 d U
N1 N 1.3985(5) 0.9983(6) 0.7362(3) 0.055(3) Uani 1 1 d U
H1A H 1.3685 0.9950 0.7172 0.067 Uiso 1 1 calc R
H1B H 1.3917 0.9618 0.7526 0.067 Uiso 1 1 calc R
O1W O 0.9130(8) 0.2623(9) 0.4306(5) 0.130(6) Uani 1 1 d U
Ca2 Ca 1.01954(9) 0.77118(10) 0.61684(5) 0.0195(4) Uani 1 1 d U
Cd2 Cd 0.74735(3) 0.25795(4) 0.50412(2) 0.02292(16) Uani 1 1 d U
O2 O 0.7163(4) 0.3041(4) 0.6473(2) 0.0361(16) Uani 1 1 d U
N2 N 1.1213(11) 0.4829(12) 0.5185(7) 0.151(7) Uani 1 1 d U
H2A H 1.0960 0.4440 0.5136 0.181 Uiso 1 1 calc R
H2B H 1.1099 0.4993 0.5416 0.181 Uiso 1 1 calc R
O2W O 1.3174(9) 0.9180(10) 0.3065(5) 0.150(6) Uani 1 1 d U
Cd3 Cd 1.06044(3) 0.74530(4) 0.51810(2) 0.02254(15) Uani 1 1 d U
O3 O 0.5644(3) 0.6385(4) 0.7154(2) 0.0406(18) Uani 1 1 d U
N3 N 1.0727(5) 0.2495(7) 0.7553(4) 0.063(3) Uani 1 1 d U
H3A H 1.0588 0.2170 0.7381 0.076 Uiso 1 1 calc R
H3B H 1.0396 0.2570 0.7722 0.076 Uiso 1 1 calc R
Cd4 Cd 0.49941(3) 0.73430(4) 0.71908(2) 0.02285(15) Uani 1 1 d U
O4 O 0.5509(4) 0.6327(5) 0.6522(2) 0.052(2) Uani 1 1 d U
N4 N 0.7146(8) -0.2107(9) 0.7703(5) 0.108(5) Uani 1 1 d DU
H4A H 0.6811 -0.2347 0.7589 0.129 Uiso 1 1 calc R
H4B H 0.7395 -0.2413 0.7842 0.129 Uiso 1 1 calc R
N5 N 0.9092(6) 0.0292(6) 0.6985(4) 0.065(3) Uani 1 1 d U
O5 O 0.7462(4) 0.1435(4) 0.6974(2) 0.0385(17) Uani 1 1 d U
O6 O 0.7513(4) 0.1262(4) 0.6336(2) 0.0471(19) Uani 1 1 d U
O7 O 0.5650(4) -0.1720(4) 0.7151(2) 0.0394(18) Uani 1 1 d U
O8 O 0.5837(4) -0.2016(5) 0.6538(2) 0.043(2) Uani 1 1 d U
O9 O 0.8295(3) 0.1765(4) 0.5571(2) 0.0373(17) Uani 1 1 d U
O10 O 0.8106(4) 0.1583(4) 0.4963(2) 0.0368(17) Uani 1 1 d U
O11 O 0.9709(3) -0.1627(4) 0.5701(2) 0.0331(16) Uani 1 1 d U
O12 O 1.0008(4) -0.1561(4) 0.5086(2) 0.047(2) Uani 1 1 d U
O13 O 0.7324(4) 0.3002(5) 0.4428(2) 0.047(2) Uani 1 1 d U
O14 O 0.6695(4) 0.2082(5) 0.4596(2) 0.047(2) Uani 1 1 d U
O15 O 0.5761(4) 0.3124(4) 0.2649(2) 0.0363(17) Uani 1 1 d U
O16 O 0.5116(4) 0.2226(5) 0.2807(2) 0.050(2) Uani 1 1 d U
O17 O 0.8138(4) 0.3468(4) 0.5155(2) 0.0421(18) Uani 1 1 d U
O18 O 0.8078(4) 0.3379(5) 0.5788(2) 0.0499(19) Uani 1 1 d U
O19 O 0.9739(4) 0.6685(4) 0.5919(2) 0.0395(18) Uani 1 1 d U
O20 O 0.9860(4) 0.6640(5) 0.5302(2) 0.054(2) Uani 1 1 d U
O21 O 0.8642(3) 0.2391(5) 0.6501(2) 0.0427(19) Uani 1 1 d U
O22 O 0.9262(4) 0.3078(6) 0.6852(3) 0.066(3) Uani 1 1 d U
O23 O 1.1408(3) 0.1891(5) 0.5310(2) 0.049(2) Uani 1 1 d U
O24 O 1.1930(3) 0.2753(4) 0.5593(2) 0.0333(17) Uani 1 1 d U
O25 O 1.1597(4) 0.6865(4) 0.5472(2) 0.0391(17) Uani 1 1 d U
O26 O 1.1116(3) 0.7824(4) 0.5743(2) 0.0308(15) Uani 1 1 d U
O27 O 1.4366(4) 0.7283(5) 0.6652(2) 0.0395(19) Uani 1 1 d U
O28 O 1.3843(4) 0.8116(4) 0.6992(3) 0.046(2) Uani 1 1 d U
O29 O 1.0713(4) 0.6914(5) 0.4585(2) 0.051(2) Uani 1 1 d U
O30 O 1.1370(4) 0.7834(5) 0.4711(2) 0.046(2) Uani 1 1 d U
O31 O 1.1434(4) 0.7240(5) 0.2664(2) 0.052(2) Uani 1 1 d U
O32 O 1.2266(4) 0.7984(5) 0.2776(2) 0.0425(19) Uani 1 1 d U
O33 O 0.8971(4) 0.1370(5) 0.7204(3) 0.051(2) Uani 1 1 d U
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
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
O1 C1 O2 125.4(10) . .
O1 C1 C2 117.2(10) . .
O2 C1 C2 117.4(9) . .
C3 C2 C7 118.4(10) . .
C3 C2 C1 119.7(10) . .
C7 C2 C1 121.9(10) . .
C42 C02B C46 119.8(9) . .
C42 C02B C41 121.6(10) . .
C46 C02B C41 118.0(9) . .
C2 C3 C4 122.0(10) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C3 C4 C5 118.0(10) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
C6 C5 C4 120.0(10) . .
C6 C5 C8 120.4(9) . .
C4 C5 C8 119.5(10) . .
C7 C6 C5 120.5(11) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C2 121.0(11) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
O4 C8 O3 125.2(10) . .
O4 C8 C5 116.3(10) . .
O3 C8 C5 118.5(9) . .
O6 C9 O5 128.1(10) . .
O6 C9 C10 114.9(10) . .
O5 C9 C10 117.0(9) . .
C11 C10 C15 118.8(10) . .
C11 C10 C9 121.9(10) . .
C15 C10 C9 119.4(10) . .
C12 C11 C10 119.9(11) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.1(10) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 120.8(10) . .
C14 C13 C16 119.9(9) . .
C12 C13 C16 119.3(9) . .
C15 C14 C13 119.1(10) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C10 121.2(10) . .
C14 C15 H15 119.4 . .
C10 C15 H15 119.4 . .
O7 C16 O8 123.3(9) . .
O7 C16 C13 116.4(10) . .
O8 C16 C13 120.2(9) . .
O10 C17 O9 124.9(10) . .
O10 C17 C18 118.0(9) . .
O9 C17 C18 117.0(9) . .
C23 C18 C19 120.0(10) . .
C23 C18 C17 120.8(10) . .
C19 C18 C17 119.1(9) . .
C18 C19 C20 118.8(11) . .
C18 C19 H19 120.6 . .
C20 C19 H19 120.6 . .
C21 C20 C19 120.6(11) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 120.7(10) . .
C22 C21 C24 118.1(10) . .
C20 C21 C24 121.3(10) . .
C21 C22 C23 120.2(10) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C18 C23 C22 119.5(10) . .
C18 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
O11 C24 O12 124.8(10) . .
O11 C24 C21 118.5(10) . .
O12 C24 C21 116.5(9) . .
O14 C25 O13 122.3(11) . .
O14 C25 C26 119.7(11) . .
O13 C25 C26 117.5(12) . .
C31 C26 C27 121.7(11) . .
C31 C26 C25 120.6(12) . .
C27 C26 C25 117.3(12) . .
C26 C27 C28 117.7(11) . .
C26 C27 H27 121.2 . .
C28 C27 H27 121.2 . .
C27 C28 C29 119.2(11) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
C30 C29 C28 119.0(11) . .
C30 C29 C32 124.6(10) . .
C28 C29 C32 116.4(9) . .
C29 C30 C31 121.3(12) . .
C29 C30 H30 119.4 . .
C31 C30 H30 119.4 . .
C26 C31 C30 120.4(12) . .
C26 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
O16 C32 O15 121.8(11) . .
O16 C32 C29 122.8(10) . .
O15 C32 C29 115.4(9) . .
O16 C32 Cd4 59.7(6) . 2_664
O15 C32 Cd4 62.2(6) . 2_664
C29 C32 Cd4 175.6(7) . 2_664
O18 C33 O17 125.4(11) . .
O18 C33 C34 117.7(10) . .
O17 C33 C34 116.8(10) . .
C39 C34 C35 117.9(10) . .
C39 C34 C33 120.0(10) . .
C35 C34 C33 122.1(10) . .
C36 C35 C34 120.1(11) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C37 C36 C35 119.2(12) . .
C37 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
C36 C37 C38 123.4(11) . .
C36 C37 C40 119.2(10) . .
C38 C37 C40 117.4(10) . .
C39 C38 C37 121.0(11) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C38 C39 C34 118.3(11) . .
C38 C39 H39 120.9 . .
C34 C39 H39 120.9 . .
O19 C40 O20 125.7(10) . .
O19 C40 C37 119.5(9) . .
O20 C40 C37 114.5(9) . .
O22 C41 O21 123.5(11) . .
O22 C41 C02B 118.3(10) . .
O21 C41 C02B 118.2(10) . .
C43 C42 C02B 121.4(10) . .
C43 C42 H42 119.3 . .
C02B C42 H42 119.3 . .
C42 C43 C47 120.5(9) . .
C42 C43 H43 119.7 . .
C47 C43 H43 119.7 . .
C46 C45 C47 119.6(10) . .
C46 C45 H45 120.2 . .
C47 C45 H45 120.2 . .
C45 C46 C02B 118.8(9) . .
C45 C46 H46 120.6 . .
C02B C46 H46 120.6 . .
C43 C47 C45 119.6(10) . .
C43 C47 C48 121.0(9) . .
C45 C47 C48 119.3(10) . .
O23 C48 O24 122.0(10) . .
O23 C48 C47 119.3(10) . .
O24 C48 C47 118.7(10) . .
O23 C48 Cd2 66.6(6) . 3
O24 C48 Cd2 56.2(5) . 3
C47 C48 Cd2 169.1(8) . 3
O25 C49 O26 121.4(10) . .
O25 C49 C50 123.3(10) . .
O26 C49 C50 115.2(10) . .
C51 C50 C55 119.7(10) . .
C51 C50 C49 123.9(10) . .
C55 C50 C49 116.1(10) . .
C50 C51 C52 121.4(10) . .
C50 C51 H51 119.3 . .
C52 C51 H51 119.3 . .
C53 C52 C51 119.9(11) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 120.9(10) . .
C52 C53 C56 121.7(11) . .
C54 C53 C56 117.5(10) . .
C55 C54 C53 119.1(9) . .
C55 C54 H54 120.4 . .
C53 C54 H54 120.4 . .
C54 C55 C50 118.4(10) . .
C54 C55 H55 120.8 . .
C50 C55 H55 120.8 . .
O28 C56 O27 123.6(11) . .
O28 C56 C53 119.4(10) . .
O27 C56 C53 116.7(11) . .
O30 C57 O29 124.3(10) . .
O30 C57 C58 117.0(10) . .
O29 C57 C58 118.6(10) . .
C59 C58 C63 120.4(11) . .
C59 C58 C57 122.3(10) . .
C63 C58 C57 117.2(10) . .
C58 C59 C60 121.6(12) . .
C58 C59 H59 119.2 . .
C60 C59 H59 119.2 . .
C61 C60 C59 117.3(11) . .
C61 C60 H60 121.3 . .
C59 C60 H60 121.3 . .
C60 C61 C62 120.4(11) . .
C60 C61 C64 119.0(10) . .
C62 C61 C64 120.6(10) . .
C63 C62 C61 118.2(11) . .
C63 C62 H62 120.9 . .
C61 C62 H62 120.9 . .
C62 C63 C58 121.8(12) . .
C62 C63 H63 119.1 . .
C58 C63 H63 119.1 . .
O32 C64 O31 121.3(12) . .
O32 C64 C61 121.2(11) . .
O31 C64 C61 117.5(10) . .
O32 C64 Cd1 67.6(7) . 2_764
O31 C64 Cd1 53.9(6) . 2_764
C61 C64 Cd1 169.9(8) . 2_764
N1 C65 H65A 109.5 . .
N1 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N1 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N1 C66 H66A 109.5 . .
N1 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N1 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N3 C67 H67A 109.5 . .
N3 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
N3 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N3 C68 H68A 109.5 . .
N3 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N3 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N4 C71 H71A 109.5 . .
N4 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N4 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N4 C72 H72A 109.5 . .
N4 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N4 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O33 C73 N5 128.2(17) . .
O33 C73 C74 118.5(15) . .
N5 C73 C74 113.2(15) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N5 C75 H75A 109.5 . .
N5 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N5 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N5 C76 H76A 109.5 . .
N5 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
N5 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O18 Ca1 O6 177.5(3) . .
O18 Ca1 O9 87.4(3) . .
O6 Ca1 O9 90.5(3) . .
O18 Ca1 O2 85.6(3) . .
O6 Ca1 O2 96.6(3) . .
O9 Ca1 O2 169.3(3) . .
O18 Ca1 O21 92.9(3) . .
O6 Ca1 O21 86.1(3) . .
O9 Ca1 O21 100.6(3) . .
O2 Ca1 O21 87.8(3) . .
O18 Ca1 O24 87.2(3) . 3_455
O6 Ca1 O24 93.6(3) . 3_455
O9 Ca1 O24 76.1(3) . 3_455
O2 Ca1 O24 95.5(3) . 3_455
O21 Ca1 O24 176.7(3) . 3_455
O18 Ca1 Cd2 61.1(2) . .
O6 Ca1 Cd2 118.5(2) . .
O9 Ca1 Cd2 52.38(19) . .
O2 Ca1 Cd2 117.0(2) . .
O21 Ca1 Cd2 140.15(19) . .
O24 Ca1 Cd2 37.68(18) 3_455 .
O18 Ca1 Cd1 112.4(2) . .
O6 Ca1 Cd1 68.0(2) . .
O9 Ca1 Cd1 129.2(2) . .
O2 Ca1 Cd1 61.2(2) . .
O21 Ca1 Cd1 35.98(18) . .
O24 Ca1 Cd1 146.53(18) 3_455 .
Cd2 Ca1 Cd1 173.48(6) . .
O1 Cd1 O5 99.2(3) . .
O1 Cd1 O31 88.4(3) . 2_765
O5 Cd1 O31 133.1(3) . 2_765
O1 Cd1 O21 95.6(3) . .
O5 Cd1 O21 96.2(3) . .
O31 Cd1 O21 129.3(3) 2_765 .
O1 Cd1 O33 174.3(3) . .
O5 Cd1 O33 86.2(3) . .
O31 Cd1 O33 86.5(3) 2_765 .
O21 Cd1 O33 85.6(3) . .
O1 Cd1 O32 91.4(3) . 2_765
O5 Cd1 O32 79.5(3) . 2_765
O31 Cd1 O32 53.9(3) 2_765 2_765
O21 Cd1 O32 172.3(3) . 2_765
O33 Cd1 O32 87.7(3) . 2_765
O1 Cd1 C64 91.2(3) . 2_765
O5 Cd1 C64 106.1(3) . 2_765
O31 Cd1 C64 27.1(3) 2_765 2_765
O21 Cd1 C64 155.3(3) . 2_765
O33 Cd1 C64 85.4(3) . 2_765
O32 Cd1 C64 27.0(3) 2_765 2_765
O1 Cd1 Ca1 76.7(2) . .
O5 Cd1 Ca1 70.1(2) . .
O31 Cd1 Ca1 154.9(2) 2_765 .
O21 Cd1 Ca1 35.61(17) . .
O33 Cd1 Ca1 107.2(2) . .
O32 Cd1 Ca1 144.75(17) 2_765 .
C64 Cd1 Ca1 166.3(3) 2_765 .
C1 O1 Cd1 125.5(7) . .
C66 N1 C65 106.6(13) . .
C66 N1 H1A 110.4 . .
C65 N1 H1A 110.4 . .
C66 N1 H1B 110.4 . .
C65 N1 H1B 110.4 . .
H1A N1 H1B 108.6 . .
O8 Ca2 O4 88.9(3) 3 3_565
O8 Ca2 O11 168.1(3) 3 1_565
O4 Ca2 O11 94.9(3) 3_565 1_565
O8 Ca2 O19 88.1(3) 3 .
O4 Ca2 O19 167.9(3) 3_565 .
O11 Ca2 O19 90.4(3) 1_565 .
O8 Ca2 O27 89.3(3) 3 3_465
O4 Ca2 O27 78.3(3) 3_565 3_465
O11 Ca2 O27 102.5(3) 1_565 3_465
O19 Ca2 O27 89.9(3) . 3_465
O8 Ca2 O26 88.4(3) 3 .
O4 Ca2 O26 93.5(3) 3_565 .
O11 Ca2 O26 80.2(3) 1_565 .
O19 Ca2 O26 98.1(3) . .
O27 Ca2 O26 171.5(3) 3_465 .
O8 Ca2 Cd3 110.6(2) 3 .
O4 Ca2 Cd3 124.8(2) 3_565 .
O11 Ca2 Cd3 58.22(19) 1_565 .
O19 Ca2 Cd3 67.10(19) . .
O27 Ca2 Cd3 148.2(2) 3_465 .
O26 Ca2 Cd3 39.67(18) . .
O8 Ca2 Cd4 58.1(2) 3 3_565
O4 Ca2 Cd4 60.6(2) 3_565 3_565
O11 Ca2 Cd4 133.3(2) 1_565 3_565
O19 Ca2 Cd4 108.1(2) . 3_565
O27 Ca2 Cd4 37.9(2) 3_465 3_565
O26 Ca2 Cd4 135.42(18) . 3_565
Cd3 Ca2 Cd4 168.42(6) . 3_565
O17 Cd2 O10 107.9(3) . .
O17 Cd2 O24 109.9(3) . 3_455
O10 Cd2 O24 98.3(3) . 3_455
O17 Cd2 O13 89.5(3) . .
O10 Cd2 O13 103.8(3) . .
O24 Cd2 O13 144.4(3) 3_455 .
O17 Cd2 O14 144.9(3) . .
O10 Cd2 O14 88.1(3) . .
O24 Cd2 O14 98.0(3) 3_455 .
O13 Cd2 O14 55.9(3) . .
O17 Cd2 O23 98.7(3) . 3_455
O10 Cd2 O23 146.6(3) . 3_455
O24 Cd2 O23 52.7(3) 3_455 3_455
O13 Cd2 O23 96.1(3) . 3_455
O14 Cd2 O23 81.2(3) . 3_455
O17 Cd2 C48 108.2(3) . 3_455
O10 Cd2 C48 122.5(3) . 3_455
O24 Cd2 C48 26.7(3) 3_455 3_455
O13 Cd2 C48 119.7(3) . 3_455
O14 Cd2 C48 87.2(3) . 3_455
O23 Cd2 C48 26.2(3) 3_455 3_455
O17 Cd2 Ca1 79.1(2) . .
O10 Cd2 Ca1 85.8(2) . .
O24 Cd2 Ca1 39.02(17) 3_455 .
O13 Cd2 Ca1 167.0(2) . .
O14 Cd2 Ca1 134.4(2) . .
O23 Cd2 Ca1 79.72(19) 3_455 .
C48 Cd2 Ca1 59.4(2) 3_455 .
C1 O2 Ca1 142.5(7) . .
C70 N2 C69 115(2) . .
C70 N2 H2A 108.5 . .
C69 N2 H2A 108.5 . .
C70 N2 H2B 108.5 . .
C69 N2 H2B 108.5 . .
H2A N2 H2B 107.5 . .
O20 Cd3 O12 103.8(3) . 1_565
O20 Cd3 O26 110.1(3) . .
O12 Cd3 O26 96.8(3) 1_565 .
O20 Cd3 O29 86.5(3) . .
O12 Cd3 O29 105.8(3) 1_565 .
O26 Cd3 O29 148.0(3) . .
O20 Cd3 O30 142.4(3) . .
O12 Cd3 O30 89.7(3) 1_565 .
O26 Cd3 O30 102.6(3) . .
O29 Cd3 O30 56.0(3) . .
O20 Cd3 O25 99.2(3) . .
O12 Cd3 O25 149.0(3) 1_565 .
O26 Cd3 O25 55.4(3) . .
O29 Cd3 O25 96.0(3) . .
O30 Cd3 O25 84.3(3) . .
O20 Cd3 Ca2 75.5(2) . .
O12 Cd3 Ca2 84.9(2) 1_565 .
O26 Cd3 Ca2 40.78(17) . .
O29 Cd3 Ca2 160.9(2) . .
O30 Cd3 Ca2 141.4(2) . .
O25 Cd3 Ca2 81.07(19) . .
C8 O3 Cd4 118.4(7) . .
C67 N3 C68 106.2(14) . .
C67 N3 H3A 110.5 . .
C68 N3 H3A 110.5 . .
C67 N3 H3B 110.5 . .
C68 N3 H3B 110.5 . .
H3A N3 H3B 108.7 . .
O7 Cd4 O3 106.7(3) 1_565 .
O7 Cd4 O27 108.5(3) 1_565 1_455
O3 Cd4 O27 103.7(3) . 1_455
O7 Cd4 O16 80.8(3) 1_565 2_665
O3 Cd4 O16 112.9(3) . 2_665
O27 Cd4 O16 137.8(3) 1_455 2_665
O7 Cd4 O15 135.8(3) 1_565 2_665
O3 Cd4 O15 96.8(3) . 2_665
O27 Cd4 O15 101.3(3) 1_455 2_665
O16 Cd4 O15 55.4(3) 2_665 2_665
O7 Cd4 C32 107.8(3) 1_565 2_665
O3 Cd4 C32 107.5(3) . 2_665
O27 Cd4 C32 121.7(3) 1_455 2_665
O16 Cd4 C32 27.3(3) 2_665 2_665
O15 Cd4 C32 28.2(3) 2_665 2_665
O7 Cd4 Ca2 83.9(2) 1_565 3_465
O3 Cd4 Ca2 81.6(2) . 3_465
O27 Cd4 Ca2 39.95(18) 1_455 3_465
O16 Cd4 Ca2 161.4(2) 2_665 3_465
O15 Cd4 Ca2 137.3(2) 2_665 3_465
C32 Cd4 Ca2 161.6(2) 2_665 3_465
C8 O4 Ca2 148.6(8) . 3_465
C72 N4 C71 97.7(13) . .
C72 N4 H4A 112.2 . .
C71 N4 H4A 112.2 . .
C72 N4 H4B 112.2 . .
C71 N4 H4B 112.2 . .
H4A N4 H4B 109.8 . .
C73 N5 C76 116.6(15) . .
C73 N5 C75 128.0(15) . .
C76 N5 C75 114.5(14) . .
C9 O5 Cd1 131.4(7) . .
C9 O6 Ca1 132.3(7) . .
C16 O7 Cd4 116.5(7) . 1_545
C16 O8 Ca2 150.5(7) . 3_455
C17 O9 Ca1 156.6(7) . .
C17 O10 Cd2 109.2(7) . .
C24 O11 Ca2 154.0(7) . 1_545
C24 O12 Cd3 114.1(7) . 1_545
C25 O13 Cd2 92.4(8) . .
C25 O14 Cd2 89.1(7) . .
C32 O15 Cd4 89.7(6) . 2_664
C32 O16 Cd4 93.0(7) . 2_664
C33 O17 Cd2 122.4(7) . .
C33 O18 Ca1 146.5(8) . .
C40 O19 Ca2 139.2(7) . .
C40 O20 Cd3 130.1(7) . .
C41 O21 Ca1 141.3(8) . .
C41 O21 Cd1 100.8(7) . .
Ca1 O21 Cd1 108.4(3) . .
C48 O23 Cd2 87.2(6) . 3
C48 O24 Cd2 97.1(7) . 3
C48 O24 Ca1 127.3(7) . 3
Cd2 O24 Ca1 103.3(3) 3 3
C49 O25 Cd3 88.3(6) . .
C49 O26 Cd3 94.0(6) . .
C49 O26 Ca2 124.5(7) . .
Cd3 O26 Ca2 99.6(3) . .
C56 O27 Cd4 104.8(8) . 1_655
C56 O27 Ca2 130.6(8) . 3_565
Cd4 O27 Ca2 102.1(3) 1_655 3_565
C57 O29 Cd3 90.0(7) . .
C57 O30 Cd3 88.8(6) . .
C64 O31 Cd1 99.1(8) . 2_764
C64 O32 Cd1 85.4(7) . 2_764
C73 O33 Cd1 128.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.231(13) .
C1 O2 1.251(13) .
C1 C2 1.510(15) .
C2 C3 1.378(16) .
C2 C7 1.397(15) .
C02B C42 1.410(15) .
C02B C46 1.468(15) .
C02B C41 1.493(15) .
C3 C4 1.390(14) .
C3 H3 0.9300 .
C4 C5 1.420(14) .
C4 H4 0.9300 .
C5 C6 1.374(16) .
C5 C8 1.512(14) .
C6 C7 1.371(17) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O4 1.245(13) .
C8 O3 1.277(13) .
C9 O6 1.249(13) .
C9 O5 1.271(14) .
C9 C10 1.527(14) .
C10 C11 1.387(16) .
C10 C15 1.414(14) .
C11 C12 1.375(16) .
C11 H11 0.9300 .
C12 C13 1.390(14) .
C12 H12 0.9300 .
C13 C14 1.381(14) .
C13 C16 1.514(14) .
C14 C15 1.361(14) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O7 1.270(13) .
C16 O8 1.292(13) .
C17 O10 1.220(13) .
C17 O9 1.255(13) .
C17 C18 1.523(14) .
C18 C23 1.347(15) .
C18 C19 1.387(14) .
C19 C20 1.398(15) .
C19 H19 0.9300 .
C20 C21 1.365(15) .
C20 H20 0.9300 .
C21 C22 1.317(15) .
C21 C24 1.507(15) .
C22 C23 1.435(16) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 O11 1.230(13) .
C24 O12 1.302(14) .
C25 O14 1.251(16) .
C25 O13 1.268(15) .
C25 C26 1.532(17) .
C26 C31 1.349(19) .
C26 C27 1.357(17) .
C27 C28 1.420(15) .
C27 H27 0.9300 .
C28 C29 1.421(16) .
C28 H28 0.9300 .
C29 C30 1.326(15) .
C29 C32 1.520(15) .
C30 C31 1.379(17) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 O16 1.231(13) .
C32 O15 1.267(13) .
C32 Cd4 2.682(11) 2_664
C33 O18 1.253(14) .
C33 O17 1.258(14) .
C33 C34 1.492(15) .
C34 C39 1.426(16) .
C34 C35 1.458(17) .
C35 C36 1.392(17) .
C35 H35 0.9300 .
C36 C37 1.312(17) .
C36 H36 0.9300 .
C37 C38 1.393(16) .
C37 C40 1.549(14) .
C38 C39 1.372(15) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 O19 1.192(12) .
C40 O20 1.264(13) .
C41 O22 1.192(14) .
C41 O21 1.268(14) .
C42 C43 1.357(14) .
C42 H42 0.9300 .
C43 C47 1.428(15) .
C43 H43 0.9300 .
C45 C46 1.392(14) .
C45 C47 1.455(14) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.492(16) .
C48 O23 1.218(14) .
C48 O24 1.248(13) .
C48 Cd2 2.755(11) 3
C49 O25 1.254(14) .
C49 O26 1.314(14) .
C49 C50 1.497(15) .
C50 C51 1.282(16) .
C50 C55 1.477(14) .
C51 C52 1.431(15) .
C51 H51 0.9300 .
C52 C53 1.327(15) .
C52 H52 0.9300 .
C53 C54 1.416(15) .
C53 C56 1.512(16) .
C54 C55 1.372(15) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 O28 1.247(14) .
C56 O27 1.273(14) .
C57 O30 1.245(14) .
C57 O29 1.248(14) .
C57 C58 1.544(12) .
C58 C59 1.331(16) .
C58 C63 1.368(16) .
C59 C60 1.415(16) .
C59 H59 0.9300 .
C60 C61 1.360(15) .
C60 H60 0.9300 .
C61 C62 1.447(16) .
C61 C64 1.507(17) .
C62 C63 1.330(16) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 O32 1.254(14) .
C64 O31 1.270(15) .
C64 Cd1 2.758(13) 2_764
C65 N1 1.473(18) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 N1 1.420(16) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 N3 1.48(2) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 N3 1.51(2) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 N2 1.57(3) .
C70 N2 1.53(3) .
C71 N4 1.555(15) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 N4 1.514(12) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 O33 1.195(16) .
C73 N5 1.211(18) .
C73 C74 1.67(2) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 N5 1.57(2) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 N5 1.43(2) .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
Ca1 O18 2.248(9) .
Ca1 O6 2.285(8) .
Ca1 O9 2.286(7) .
Ca1 O2 2.298(7) .
Ca1 O21 2.312(8) .
Ca1 O24 2.376(7) 3_455
Ca1 Cd2 3.672(2) .
Ca1 Cd1 3.768(2) .
Cd1 O1 2.214(8) .
Cd1 O5 2.220(7) .
Cd1 O31 2.256(9) 2_765
Cd1 O21 2.333(8) .
Cd1 O33 2.353(8) .
Cd1 O32 2.559(8) 2_765
Cd1 C64 2.758(13) 2_765
N1 H1A 0.9000 .
N1 H1B 0.9000 .
Ca2 O8 2.238(8) 3
Ca2 O4 2.267(8) 3_565
Ca2 O11 2.271(7) 1_565
Ca2 O19 2.293(8) .
Ca2 O27 2.374(7) 3_465
Ca2 O26 2.382(7) .
Ca2 Cd3 3.596(2) .
Ca2 Cd4 3.615(2) 3_565
Cd2 O17 2.159(7) .
Cd2 O10 2.263(7) .
Cd2 O24 2.306(8) 3_455
Cd2 O13 2.313(8) .
Cd2 O14 2.394(8) .
Cd2 O23 2.531(7) 3_455
Cd2 C48 2.755(11) 3_455
N2 H2A 0.9000 .
N2 H2B 0.9000 .
Cd3 O20 2.166(8) .
Cd3 O12 2.215(8) 1_565
Cd3 O26 2.328(7) .
Cd3 O29 2.333(8) .
Cd3 O30 2.359(8) .
Cd3 O25 2.487(7) .
O3 Cd4 2.210(7) .
N3 H3A 0.9000 .
N3 H3B 0.9000 .
Cd4 O7 2.188(7) 1_565
Cd4 O27 2.273(8) 1_455
Cd4 O16 2.320(8) 2_665
Cd4 O15 2.372(8) 2_665
Cd4 C32 2.682(11) 2_665
Cd4 Ca2 3.615(2) 3_465
O4 Ca2 2.267(8) 3_465
N4 H4A 0.9000 .
N4 H4B 0.9000 .
O7 Cd4 2.188(7) 1_545
O8 Ca2 2.238(8) 3_455
O11 Ca2 2.271(7) 1_545
O12 Cd3 2.215(8) 1_545
O15 Cd4 2.372(8) 2_664
O16 Cd4 2.320(8) 2_664
O23 Cd2 2.531(7) 3
O24 Cd2 2.306(8) 3
O24 Ca1 2.376(7) 3
O27 Cd4 2.273(8) 1_655
O27 Ca2 2.374(7) 3_565
O31 Cd1 2.256(9) 2_764
O32 Cd1 2.559(8) 2_764
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 0.719 0.032 0.133 58 11 ' '
2 0.473 -0.226 -0.106 1778 381 ' '
3 0.745 -0.129 0.394 1778 381 ' '
4 0.281 -0.032 0.633 58 11 ' '
5 0.042 0.138 0.704 20 4 ' '
6 0.542 0.362 0.704 20 4 ' '
7 0.219 0.468 0.133 58 11 ' '
8 0.781 0.532 0.633 58 11 ' '
9 0.458 0.638 0.204 20 4 ' '
10 0.958 0.862 0.204 20 4 ' '
