#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:28:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179632 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/96/4509699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509699
loop_
_publ_author_name
'Liang, Xiao-Qiang'
'Li, Dong-Ping'
'Zhou, Xin-Hui'
'Sui, Yan'
'Li, Yi-Zhi'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Metal−Organic Coordination Polymers Generated from Chiral
 Camphoric Acid and Flexible Ligands with Different Spacer Lengths:
 Syntheses, Structures, and Properties
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4872
_journal_paper_doi               10.1021/cg900676x
_journal_volume                  9
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H48 Cd N6 O9, H2 O'
_chemical_formula_sum            'C30 H50 Cd N6 O10'
_chemical_formula_weight         767.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.727(4)
_cell_angle_beta                 93.701(5)
_cell_angle_gamma                100.604(5)
_cell_formula_units_Z            1
_cell_length_a                   6.7115(19)
_cell_length_b                   12.100(4)
_cell_length_c                   12.426(4)
_cell_measurement_reflns_used    845
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      3.12
_cell_volume                     897.2(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4850
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0666P)²+1.4639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                3998
_reflns_number_total             4126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900676xsup1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        897.2(4)
_cod_original_sg_symbol_H-M      'P1   '
_cod_database_code               4509699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6747(15) 0.5600(10) 0.5600(9) 0.047(2) Uani 1 1 d .
C2 C 0.7858(13) 0.6176(9) 0.4870(9) 0.051(2) Uani 1 1 d .
C3 C 0.6473(17) 0.6851(11) 0.4409(10) 0.053(3) Uani 1 1 d .
H3A H 0.5038 0.6456 0.4316 0.063 Uiso 1 1 calc R
H3B H 0.6696 0.7711 0.4975 0.063 Uiso 1 1 calc R
C4 C 0.7027(15) 0.6775(9) 0.3222(9) 0.055(2) Uani 1 1 d .
H4A H 0.5858 0.6322 0.2597 0.066 Uiso 1 1 calc R
H4B H 0.7478 0.7598 0.3255 0.066 Uiso 1 1 calc R
C5 C 0.8742(14) 0.6100(8) 0.3001(9) 0.051(2) Uani 1 1 d .
H5 H 1.0046 0.6705 0.3391 0.061 Uiso 1 1 calc R
C6 C 0.8317(15) 0.5221(9) 0.3651(9) 0.054(2) Uani 1 1 d .
C7 C 0.8860(15) 0.5410(9) 0.1700(9) 0.053(2) Uani 1 1 d .
C8 C 0.9739(16) 0.7135(11) 0.5688(10) 0.067(3) Uani 1 1 d .
H8B H 1.0938 0.6991 0.5320 0.100 Uiso 1 1 calc R
H8C H 0.9888 0.7068 0.6431 0.100 Uiso 1 1 calc R
H8A H 0.9576 0.7952 0.5827 0.100 Uiso 1 1 calc R
C9 C 1.0228(17) 0.4779(12) 0.3890(12) 0.071(3) Uani 1 1 d .
H9A H 1.0056 0.3918 0.3367 0.107 Uiso 1 1 calc R
H9B H 1.0416 0.4884 0.4701 0.107 Uiso 1 1 calc R
H9C H 1.1409 0.5257 0.3752 0.107 Uiso 1 1 calc R
C10 C 0.6393(17) 0.4161(10) 0.3025(10) 0.068(3) Uani 1 1 d .
H10A H 0.6739 0.3505 0.2368 0.102 Uiso 1 1 calc R
H10B H 0.5353 0.4468 0.2738 0.102 Uiso 1 1 calc R
H10C H 0.5888 0.3850 0.3579 0.102 Uiso 1 1 calc R
C11 C 0.5080(14) 0.3066(8) 0.8089(9) 0.045(2) Uani 1 1 d .
C12 C 0.5358(13) 0.2232(8) 0.8735(8) 0.0449(19) Uani 1 1 d .
H12 H 0.6644 0.2634 0.9294 0.054 Uiso 1 1 calc R
C13 C 0.5544(13) 0.0905(8) 0.7907(8) 0.0438(19) Uani 1 1 d .
C14 C 0.5153(13) 0.0281(8) 0.8777(9) 0.047(2) Uani 1 1 d .
C15 C 0.3434(14) 0.0782(9) 0.9400(8) 0.048(2) Uani 1 1 d .
H15A H 0.3546 0.0807 1.0192 0.058 Uiso 1 1 calc R
H15B H 0.2112 0.0259 0.8955 0.058 Uiso 1 1 calc R
C16 C 0.3649(16) 0.2089(10) 0.9469(11) 0.050(3) Uani 1 1 d .
H16A H 0.4028 0.2705 1.0287 0.060 Uiso 1 1 calc R
H16B H 0.2374 0.2177 0.9134 0.060 Uiso 1 1 calc R
C17 C 0.4577(12) -0.1148(8) 0.8134(8) 0.0424(18) Uani 1 1 d .
C18 C 0.7101(14) 0.0571(9) 0.9650(9) 0.054(2) Uani 1 1 d .
H18A H 0.6759 0.0323 1.0271 0.081 Uiso 1 1 calc R
H18B H 0.7702 0.1445 0.9990 0.081 Uiso 1 1 calc R
H18C H 0.8064 0.0125 0.9234 0.081 Uiso 1 1 calc R
C19 C 0.3829(13) 0.0352(9) 0.6871(8) 0.048(2) Uani 1 1 d .
H19A H 0.4327 0.0442 0.6197 0.072 Uiso 1 1 calc R
H19B H 0.2735 0.0773 0.7079 0.072 Uiso 1 1 calc R
H19C H 0.3330 -0.0513 0.6676 0.072 Uiso 1 1 calc R
C20 C 0.7594(13) 0.0950(8) 0.7465(8) 0.045(2) Uani 1 1 d .
H20A H 0.8022 0.0198 0.7341 0.068 Uiso 1 1 calc R
H20B H 0.8595 0.1646 0.8045 0.068 Uiso 1 1 calc R
H20C H 0.7464 0.1032 0.6728 0.068 Uiso 1 1 calc R
C21 C 0.5620(14) 0.6735(9) 0.9857(9) 0.058(3) Uani 1 1 d .
H21 H 0.4332 0.6410 0.9979 0.070 Uiso 1 1 calc R
C22 C 0.8186(14) 0.6989(9) 0.8986(9) 0.050(2) Uani 1 1 d .
H22 H 0.9100 0.6914 0.8443 0.060 Uiso 1 1 calc R
C23 C 1.0420(17) 0.8794(9) 1.0732(9) 0.061(3) Uani 1 1 d .
H23A H 1.0128 0.9612 1.1045 0.073 Uiso 1 1 calc R
H23B H 1.1374 0.8764 1.0172 0.073 Uiso 1 1 calc R
C24 C 1.1400(13) 0.8571(8) 1.1754(8) 0.047(2) Uani 1 1 d .
H24A H 1.1565 0.7724 1.1457 0.056 Uiso 1 1 calc R
H24B H 1.0513 0.8689 1.2358 0.056 Uiso 1 1 calc R
C25 C 1.3514(13) 0.9481(9) 1.2305(10) 0.054(2) Uani 1 1 d .
H25A H 1.4445 0.9288 1.1725 0.064 Uiso 1 1 calc R
H25B H 1.3366 1.0319 1.2496 0.064 Uiso 1 1 calc R
H26A H 1.3716 0.9819 1.4087 0.064 Uiso 1 1 d R
H26B H 1.4248 0.8556 1.3309 0.064 Uiso 1 1 d R
C26 C 1.4447(15) 0.9419(8) 1.3444(9) 0.052(2) Uani 1 1 d .
C27 C 1.6712(15) 1.0029(9) 1.3819(10) 0.059(2) Uani 1 1 d .
H27A H 1.7437 0.9687 1.3155 0.071 Uiso 1 1 calc R
H27B H 1.7251 0.9852 1.4461 0.071 Uiso 1 1 calc R
C28 C 1.7079(13) 1.1437(9) 1.4234(10) 0.054(2) Uani 1 1 d .
H28A H 1.6510 1.1618 1.3602 0.065 Uiso 1 1 calc R
H28B H 1.6394 1.1786 1.4916 0.065 Uiso 1 1 calc R
C29 C 2.2269(12) 1.2485(9) 1.4324(9) 0.053(2) Uani 1 1 d .
H29 H 2.3460 1.2544 1.3988 0.063 Uiso 1 1 calc R
C30 C 2.0292(13) 1.2759(8) 1.5596(8) 0.0444(19) Uani 1 1 d .
H30 H 1.9765 1.3000 1.6308 0.053 Uiso 1 1 calc R
Cd1 Cd 0.471654(19) 0.461753(19) 0.701133(19) 0.03392(14) Uani 1 1 d .
N1 N 0.6345(11) 0.6266(7) 0.8788(7) 0.0424(18) Uani 1 1 d .
N2 N 0.6921(12) 0.7675(7) 1.0673(7) 0.0537(18) Uani 1 1 d .
N3 N 0.8499(12) 0.7848(8) 1.0110(8) 0.0445(19) Uani 1 1 d .
N4 N 1.9233(11) 1.1988(7) 1.4550(7) 0.0513(18) Uani 1 1 d .
N5 N 2.0538(12) 1.1772(8) 1.3719(8) 0.052(2) Uani 1 1 d .
N6 N 2.2205(11) 1.3140(7) 1.5492(8) 0.0457(19) Uani 1 1 d .
O1 O 0.7159(8) 0.4676(5) 0.5675(5) 0.0441(13) Uani 1 1 d .
O2 O 0.5386(13) 0.6001(8) 0.6167(7) 0.0487(19) Uani 1 1 d .
O3 O 0.7236(11) 0.4989(7) 0.0947(6) 0.0572(17) Uani 1 1 d .
H3C H 0.7550 0.4633 0.0259 0.069 Uiso 1 1 d R
O4 O 1.0545(10) 0.5281(7) 0.1393(7) 0.0607(17) Uani 1 1 d .
O5 O 0.6493(9) 0.3362(6) 0.7588(6) 0.0533(15) Uani 1 1 d .
O6 O 0.3461(12) 0.3416(8) 0.8092(8) 0.048(2) Uani 1 1 d .
O7 O 0.5843(10) -0.1619(6) 0.7417(7) 0.0544(17) Uani 1 1 d .
H7A H 0.5440 -0.2405 0.7083 0.065 Uiso 1 1 d R
O8 O 0.3123(10) -0.1776(6) 0.8288(6) 0.0527(15) Uani 1 1 d .
O9 O 0.1859(8) 0.5636(6) 0.7528(6) 0.0493(15) Uani 1 1 d .
H9E H 0.2092 0.6369 0.7385 0.059 Uiso 1 1 d R
H9F H 0.1762 0.5860 0.8354 0.059 Uiso 1 1 d R
O10 O 0.0356(10) 0.4369(6) 0.9032(6) 0.0573(16) Uani 1 1 d .
H10F H 0.1254 0.3939 0.8850 0.069 Uiso 1 1 d R
H10D H 0.0578 0.4811 0.9779 0.069 Uiso 1 1 d R
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'
Cd Cd -0.8075 1.2024 '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 115.1(10) . .
O1 C1 C2 121.1(8) . .
O2 C1 C2 123.9(9) . .
C1 C2 C8 107.1(8) . .
C1 C2 C3 110.7(7) . .
C8 C2 C3 108.5(9) . .
C1 C2 C6 115.1(8) . .
C8 C2 C6 114.6(8) . .
C3 C2 C6 100.6(8) . .
C4 C3 C2 108.2(8) . .
C4 C3 H3A 110.1 . .
C2 C3 H3A 110.1 . .
C4 C3 H3B 110.1 . .
C2 C3 H3B 110.1 . .
H3A C3 H3B 108.4 . .
C5 C4 C3 105.4(8) . .
C5 C4 H4A 110.7 . .
C3 C4 H4A 110.7 . .
C5 C4 H4B 110.7 . .
C3 C4 H4B 110.7 . .
H4A C4 H4B 108.8 . .
C4 C5 C7 113.4(8) . .
C4 C5 C6 104.3(7) . .
C7 C5 C6 112.9(7) . .
C4 C5 H5 108.7 . .
C7 C5 H5 108.7 . .
C6 C5 H5 108.7 . .
C9 C6 C10 113.7(9) . .
C9 C6 C5 112.1(8) . .
C10 C6 C5 112.3(8) . .
C9 C6 C2 109.2(9) . .
C10 C6 C2 109.3(8) . .
C5 C6 C2 99.2(7) . .
O4 C7 O3 121.5(9) . .
O4 C7 C5 119.1(10) . .
O3 C7 C5 119.4(8) . .
C2 C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C2 C8 H8A 109.5 . .
H8B C8 H8A 109.5 . .
H8C C8 H8A 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 H10A 109.5 . .
C6 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O6 C11 O5 122.3(9) . .
O6 C11 C12 118.8(8) . .
O5 C11 C12 118.9(8) . .
O6 C11 Cd1 62.2(5) . .
O5 C11 Cd1 60.1(5) . .
C12 C11 Cd1 177.7(6) . .
C16 C12 C11 113.7(7) . .
C16 C12 C13 107.2(7) . .
C11 C12 C13 114.7(7) . .
C16 C12 H12 106.9 . .
C11 C12 H12 106.9 . .
C13 C12 H12 106.9 . .
C19 C13 C20 110.0(7) . .
C19 C13 C12 108.9(7) . .
C20 C13 C12 110.4(7) . .
C19 C13 C14 110.4(8) . .
C20 C13 C14 117.7(7) . .
C12 C13 C14 98.7(7) . .
C15 C14 C18 112.4(8) . .
C15 C14 C17 111.4(7) . .
C18 C14 C17 104.1(7) . .
C15 C14 C13 105.1(6) . .
C18 C14 C13 111.3(7) . .
C17 C14 C13 112.7(8) . .
C14 C15 C16 106.7(7) . .
C14 C15 H15A 110.4 . .
C16 C15 H15A 110.4 . .
C14 C15 H15B 110.4 . .
C16 C15 H15B 110.4 . .
H15A C15 H15B 108.6 . .
C15 C16 C12 104.8(7) . .
C15 C16 H16A 110.8 . .
C12 C16 H16A 110.8 . .
C15 C16 H16B 110.8 . .
C12 C16 H16B 110.8 . .
H16A C16 H16B 108.9 . .
O8 C17 O7 122.6(8) . .
O8 C17 C14 123.4(8) . .
O7 C17 C14 114.0(7) . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C13 C19 H19A 109.5 . .
C13 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C13 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C13 C20 H20A 109.5 . .
C13 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C13 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C21 N1 112.9(8) . .
N2 C21 H21 123.5 . .
N1 C21 H21 123.5 . .
N1 C22 N3 107.6(8) . .
N1 C22 H22 126.2 . .
N3 C22 H22 126.2 . .
N3 C23 C24 110.8(8) . .
N3 C23 H23A 109.5 . .
C24 C23 H23A 109.5 . .
N3 C23 H23B 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C23 C24 C25 110.0(8) . .
C23 C24 H24A 109.7 . .
C25 C24 H24A 109.7 . .
C23 C24 H24B 109.7 . .
C25 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
C26 C25 C24 112.2(7) . .
C26 C25 H25A 109.2 . .
C24 C25 H25A 109.2 . .
C26 C25 H25B 109.2 . .
C24 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C27 C26 C25 113.4(8) . .
C27 C26 H26A 108.9 . .
C25 C26 H26A 108.9 . .
C27 C26 H26B 108.9 . .
C25 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
C26 C27 C28 111.0(8) . .
C26 C27 H27A 109.4 . .
C28 C27 H27A 109.4 . .
C26 C27 H27B 109.4 . .
C28 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
N4 C28 C27 109.9(7) . .
N4 C28 H28A 109.7 . .
C27 C28 H28A 109.7 . .
N4 C28 H28B 109.7 . .
C27 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
N5 C29 N6 114.1(8) . .
N5 C29 H29 122.9 . .
N6 C29 H29 122.9 . .
N4 C30 N6 110.3(8) . .
N4 C30 H30 124.8 . .
N6 C30 H30 124.8 . .
O2 Cd1 N6 96.9(3) . 1_344
O2 Cd1 N1 86.0(3) . .
N6 Cd1 N1 162.2(2) 1_344 .
O2 Cd1 O5 137.8(2) . .
N6 Cd1 O5 102.0(3) 1_344 .
N1 Cd1 O5 87.1(3) . .
O2 Cd1 O1 52.5(2) . .
N6 Cd1 O1 93.2(3) 1_344 .
N1 Cd1 O1 102.3(2) . .
O5 Cd1 O1 88.8(2) . .
O2 Cd1 O6 167.4(2) . .
N6 Cd1 O6 83.3(3) 1_344 .
N1 Cd1 O6 90.2(3) . .
O5 Cd1 O6 53.7(2) . .
O1 Cd1 O6 140.1(2) . .
O2 Cd1 O9 80.2(2) . .
N6 Cd1 O9 81.9(2) 1_344 .
N1 Cd1 O9 81.4(2) . .
O5 Cd1 O9 139.4(2) . .
O1 Cd1 O9 131.6(2) . .
O6 Cd1 O9 87.4(2) . .
O2 Cd1 C11 164.1(2) . .
N6 Cd1 C11 93.4(3) 1_344 .
N1 Cd1 C11 87.9(3) . .
O5 Cd1 C11 26.9(3) . .
O1 Cd1 C11 115.0(3) . .
O6 Cd1 C11 26.8(3) . .
O9 Cd1 C11 113.3(3) . .
C22 N1 C21 104.3(8) . .
C22 N1 Cd1 126.9(6) . .
C21 N1 Cd1 128.7(6) . .
C21 N2 N3 103.5(8) . .
N2 N3 C22 111.6(8) . .
N2 N3 C23 122.3(8) . .
C22 N3 C23 125.8(9) . .
C30 N4 N5 108.8(7) . .
C30 N4 C28 129.2(8) . .
N5 N4 C28 122.0(8) . .
C29 N5 N4 103.3(8) . .
C30 N6 C29 103.3(8) . .
C30 N6 Cd1 125.8(7) . 1_766
C29 N6 Cd1 131.0(6) . 1_766
C1 O1 Cd1 93.4(5) . .
C1 O2 Cd1 99.1(7) . .
C7 O3 H3C 108.3 . .
C11 O5 Cd1 93.0(5) . .
C11 O6 Cd1 91.0(6) . .
C17 O7 H7A 109.7 . .
Cd1 O9 H9E 109.6 . .
Cd1 O9 H9F 109.3 . .
H9E O9 H9F 109.5 . .
H10F O10 H10D 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.237(11) .
C1 O2 1.240(11) .
C1 C2 1.506(14) .
C2 C8 1.523(14) .
C2 C3 1.564(15) .
C2 C6 1.583(13) .
C3 C4 1.515(15) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.507(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C7 1.508(13) .
C5 C6 1.574(14) .
C5 H5 0.9800 .
C6 C9 1.533(13) .
C6 C10 1.541(15) .
C7 O4 1.234(11) .
C7 O3 1.266(12) .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C8 H8A 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O6 1.236(11) .
C11 O5 1.244(11) .
C11 C12 1.549(12) .
C11 Cd1 2.744(9) .
C12 C16 1.539(13) .
C12 C13 1.553(12) .
C12 H12 0.9800 .
C13 C19 1.504(12) .
C13 C20 1.514(11) .
C13 C14 1.558(12) .
C14 C15 1.514(12) .
C14 C18 1.533(13) .
C14 C17 1.542(12) .
C15 C16 1.528(14) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O8 1.198(10) .
C17 O7 1.307(10) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N2 1.295(12) .
C21 N1 1.380(12) .
C21 H21 0.9300 .
C22 N1 1.320(12) .
C22 N3 1.338(13) .
C22 H22 0.9300 .
C23 N3 1.478(13) .
C23 C24 1.534(14) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.545(12) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.545(14) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.514(13) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.534(14) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 N4 1.432(11) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N5 1.287(12) .
C29 N6 1.353(13) .
C29 H29 0.9300 .
C30 N4 1.313(12) .
C30 N6 1.315(12) .
C30 H30 0.9300 .
Cd1 O2 2.302(8) .
Cd1 N6 2.316(8) 1_344
Cd1 N1 2.321(8) .
Cd1 O5 2.382(6) .
Cd1 O1 2.419(6) .
Cd1 O6 2.428(8) .
Cd1 O9 2.450(5) .
N2 N3 1.337(11) .
N4 N5 1.373(11) .
N6 Cd1 2.316(8) 1_766
O3 H3C 0.8500 .
O7 H7A 0.8499 .
O9 H9E 0.9600 .
O9 H9F 0.9600 .
O10 H10F 0.8500 .
O10 H10D 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O2 0.85 1.79 2.610(11) 160 1_545
O9 H9E O8 0.96 2.02 2.821(9) 140 1_565
O9 H9F O10 0.96 2.36 2.974(9) 122 .
O10 H10F O6 0.85 1.88 2.675(9) 155 .
O10 H10D O4 0.85 1.85 2.670(10) 161 1_456
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C8 -89.3(12) . .
O2 C1 C2 C8 90.3(13) . .
O1 C1 C2 C3 152.6(9) . .
O2 C1 C2 C3 -27.8(15) . .
O1 C1 C2 C6 39.4(13) . .
O2 C1 C2 C6 -141.0(11) . .
C1 C2 C3 C4 -148.9(9) . .
C8 C2 C3 C4 93.9(10) . .
C6 C2 C3 C4 -26.8(10) . .
C2 C3 C4 C5 -1.4(11) . .
C3 C4 C5 C7 152.9(9) . .
C3 C4 C5 C6 29.7(10) . .
C4 C5 C6 C9 -161.0(9) . .
C7 C5 C6 C9 75.5(11) . .
C4 C5 C6 C10 69.6(10) . .
C7 C5 C6 C10 -54.0(10) . .
C4 C5 C6 C2 -45.8(9) . .
C7 C5 C6 C2 -169.4(8) . .
C1 C2 C6 C9 -80.8(11) . .
C8 C2 C6 C9 44.0(12) . .
C3 C2 C6 C9 160.2(8) . .
C1 C2 C6 C10 44.2(11) . .
C8 C2 C6 C10 169.0(9) . .
C3 C2 C6 C10 -74.8(10) . .
C1 C2 C6 C5 161.8(8) . .
C8 C2 C6 C5 -73.3(10) . .
C3 C2 C6 C5 42.8(9) . .
C4 C5 C7 O4 149.4(9) . .
C6 C5 C7 O4 -92.3(10) . .
C4 C5 C7 O3 -29.9(12) . .
C6 C5 C7 O3 88.5(10) . .
O6 C11 C12 C16 -8.3(13) . .
O5 C11 C12 C16 171.6(9) . .
Cd1 C11 C12 C16 107(17) . .
O6 C11 C12 C13 115.5(10) . .
O5 C11 C12 C13 -64.6(11) . .
Cd1 C11 C12 C13 -129(17) . .
C16 C12 C13 C19 78.1(9) . .
C11 C12 C13 C19 -49.2(10) . .
C16 C12 C13 C20 -161.1(8) . .
C11 C12 C13 C20 71.6(9) . .
C16 C12 C13 C14 -37.1(8) . .
C11 C12 C13 C14 -164.4(7) . .
C19 C13 C14 C15 -73.0(9) . .
C20 C13 C14 C15 159.6(8) . .
C12 C13 C14 C15 41.0(8) . .
C19 C13 C14 C18 165.0(7) . .
C20 C13 C14 C18 37.6(11) . .
C12 C13 C14 C18 -81.0(8) . .
C19 C13 C14 C17 48.6(9) . .
C20 C13 C14 C17 -78.9(9) . .
C12 C13 C14 C17 162.5(7) . .
C18 C14 C15 C16 90.5(9) . .
C17 C14 C15 C16 -153.2(8) . .
C13 C14 C15 C16 -30.8(10) . .
C14 C15 C16 C12 6.8(11) . .
C11 C12 C16 C15 147.6(8) . .
C13 C12 C16 C15 19.8(10) . .
C15 C14 C17 O8 -12.3(13) . .
C18 C14 C17 O8 109.1(10) . .
C13 C14 C17 O8 -130.2(9) . .
C15 C14 C17 O7 168.9(8) . .
C18 C14 C17 O7 -69.7(10) . .
C13 C14 C17 O7 51.0(10) . .
N3 C23 C24 C25 174.0(8) . .
C23 C24 C25 C26 172.4(8) . .
C24 C25 C26 C27 164.7(8) . .
C25 C26 C27 C28 67.6(11) . .
C26 C27 C28 N4 -178.3(8) . .
O6 C11 Cd1 O2 161.9(10) . .
O5 C11 Cd1 O2 -20.3(14) . .
C12 C11 Cd1 O2 45(18) . .
O6 C11 Cd1 N6 -67.8(6) . 1_344
O5 C11 Cd1 N6 110.0(6) . 1_344
C12 C11 Cd1 N6 175(17) . 1_344
O6 C11 Cd1 N1 94.5(6) . .
O5 C11 Cd1 N1 -87.7(6) . .
C12 C11 Cd1 N1 -22(17) . .
O6 C11 Cd1 O5 -177.8(10) . .
C12 C11 Cd1 O5 65(17) . .
O6 C11 Cd1 O1 -162.9(6) . .
O5 C11 Cd1 O1 14.9(6) . .
C12 C11 Cd1 O1 80(17) . .
O5 C11 Cd1 O6 177.8(10) . .
C12 C11 Cd1 O6 -117(17) . .
O6 C11 Cd1 O9 14.8(7) . .
O5 C11 Cd1 O9 -167.4(5) . .
C12 C11 Cd1 O9 -102(17) . .
N3 C22 N1 C21 -1.0(11) . .
N3 C22 N1 Cd1 177.6(6) . .
N2 C21 N1 C22 -0.8(12) . .
N2 C21 N1 Cd1 -179.3(6) . .
O2 Cd1 N1 C22 -53.0(8) . .
N6 Cd1 N1 C22 -153.1(9) 1_344 .
O5 Cd1 N1 C22 85.4(8) . .
O1 Cd1 N1 C22 -2.8(8) . .
O6 Cd1 N1 C22 139.0(8) . .
O9 Cd1 N1 C22 -133.7(8) . .
C11 Cd1 N1 C22 112.3(8) . .
O2 Cd1 N1 C21 125.3(9) . .
N6 Cd1 N1 C21 25.1(16) 1_344 .
O5 Cd1 N1 C21 -96.4(9) . .
O1 Cd1 N1 C21 175.4(8) . .
O6 Cd1 N1 C21 -42.8(9) . .
O9 Cd1 N1 C21 44.5(8) . .
C11 Cd1 N1 C21 -69.5(9) . .
N1 C21 N2 N3 2.1(12) . .
C21 N2 N3 C22 -2.7(11) . .
C21 N2 N3 C23 -176.1(9) . .
N1 C22 N3 N2 2.4(11) . .
N1 C22 N3 C23 175.5(9) . .
C24 C23 N3 N2 58.4(12) . .
C24 C23 N3 C22 -114.0(10) . .
N6 C30 N4 N5 4.7(11) . .
N6 C30 N4 C28 -174.0(8) . .
C27 C28 N4 C30 -114.4(11) . .
C27 C28 N4 N5 67.1(11) . .
N6 C29 N5 N4 0.8(12) . .
C30 N4 N5 C29 -3.2(11) . .
C28 N4 N5 C29 175.5(9) . .
N4 C30 N6 C29 -4.0(10) . .
N4 C30 N6 Cd1 175.2(6) . 1_766
N5 C29 N6 C30 1.9(12) . .
N5 C29 N6 Cd1 -177.1(7) . 1_766
O2 C1 O1 Cd1 -1.3(11) . .
C2 C1 O1 Cd1 178.3(9) . .
O2 Cd1 O1 C1 0.8(7) . .
N6 Cd1 O1 C1 97.1(6) 1_344 .
N1 Cd1 O1 C1 -74.2(6) . .
O5 Cd1 O1 C1 -161.0(6) . .
O6 Cd1 O1 C1 -179.6(6) . .
O9 Cd1 O1 C1 15.1(7) . .
C11 Cd1 O1 C1 -167.7(6) . .
O1 C1 O2 Cd1 1.4(11) . .
C2 C1 O2 Cd1 -178.2(9) . .
N6 Cd1 O2 C1 -89.6(8) 1_344 .
N1 Cd1 O2 C1 108.1(8) . .
O5 Cd1 O2 C1 26.9(10) . .
O1 Cd1 O2 C1 -0.8(7) . .
O6 Cd1 O2 C1 -179.6(13) . .
O9 Cd1 O2 C1 -170.0(8) . .
C11 Cd1 O2 C1 40.4(15) . .
O6 C11 O5 Cd1 2.3(10) . .
C12 C11 O5 Cd1 -177.6(7) . .
O2 Cd1 O5 C11 171.8(6) . .
N6 Cd1 O5 C11 -73.5(6) 1_344 .
N1 Cd1 O5 C11 91.1(6) . .
O1 Cd1 O5 C11 -166.6(6) . .
O6 Cd1 O5 C11 -1.2(5) . .
O9 Cd1 O5 C11 17.9(7) . .
O5 C11 O6 Cd1 -2.3(10) . .
C12 C11 O6 Cd1 177.6(7) . .
O2 Cd1 O6 C11 -156.9(14) . .
N6 Cd1 O6 C11 111.5(6) 1_344 .
N1 Cd1 O6 C11 -85.1(6) . .
O5 Cd1 O6 C11 1.2(5) . .
O1 Cd1 O6 C11 24.5(8) . .
O9 Cd1 O6 C11 -166.4(6) . .
