#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/45/7034572.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_7034572
loop_
_publ_author_name
'Suresh, Paladugu'
'Naga Babu, Chatla'
'Sampath, Natarajan'
'Prabusankar, Ganesan'
_publ_section_title
;
 Photoluminescent calcium azolium carboxylates with diversified calcium
 coordination geometry and thermal stability.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7338
_journal_page_last               7346
_journal_paper_doi               10.1039/c5dt00480b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C54 H66.5 Br0.15 Ca2.5 Cl0.85 N12 Na O17.25, 3(H2 O), 5.5(Br), 1.5(O)'
_chemical_formula_sum            'C54 H72.5 Br5.65 Ca2.5 Cl0.85 N12 Na O21.75'
_chemical_formula_weight         1842.55
_chemical_name_systematic        5
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-02-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-23 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.011(4)
_cell_angle_beta                 107.177(5)
_cell_angle_gamma                99.571(4)
_cell_formula_units_Z            2
_cell_length_a                   14.4574(8)
_cell_length_b                   15.3803(6)
_cell_length_c                   19.4570(11)
_cell_measurement_reflns_used    13766
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.01
_cell_measurement_theta_min      3.30
_cell_volume                     3899.4(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27821
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.700
_diffrn_reflns_theta_max         71.006
_diffrn_reflns_theta_min         3.305
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.896
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       Block
_exptl_crystal_F_000             1855
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00046(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         13719
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1600P)²+3.2301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10621
_reflns_number_total             13719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00480b2.cif
_cod_data_source_block           exp_5
_cod_depositor_comments
'Adding full bibliography for 7034568--7034573.cif.'
_cod_original_formula_sum
'C54 H72.50 Br5.65 Ca2.50 Cl0.85 N12 Na O21.75'
_cod_database_code               7034572
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C3A-C4B
 2.3 with sigma of 0.02
 H15A-H14B
 2.2 with sigma of 0.02
 H9A-H40A
 2.2 with sigma of 0.02
3. Restrained planarity
 C3B, C4B, N3, N4
 with sigma of 0.1
 C3B, C4B, N3, N4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O9: within 1.2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: Br5(0.15) C3A(0.5) H3AA(0.5) C3B(0.5) H3BA(0.5) C4A(0.5) H4A(0.5)
 C4B(0.5) H4B(0.5) Ca4(0.5) Cl1(0.85) O1B(0.5) O1C(0.25) H1CA(0.25) H1CB(0.25)
 O4(0.5) H4C(0.5) H4D(0.5) O8(0.5) O12(0.5) H12A(0.5) H12B(0.5) O16A(0.5)
 O16B(0.5) Br2A(0.16) Br2B(0.34) Br4B(0.2) Br4C(0.15) Br1B(0.5) Br4A(0.65)
 Br8(0.1) O2A(0.5) Br1A(0.5) O1E(0.5) O2B(0.5) Br7(0.9)
6.a Free rotating group:
 O9(H9A,H9B), O24(H24A,H24B), O15(H15C,H15D)
6.b Rotating group:
 O1C(H1CA,H1CB), O4(H4C,H4D), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B)
6.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C15(H15A,H15B), C16(H16A,H16B), C20(H20A,H20B),
 C26(H26A,H26B), C29(H29A,H29B), C33(H33A,H33B), C43(H43A,H43B), C47(H47A,H47B),
  C49(H49A,H49B), C53(H53A,H53B)
6.d Aromatic/amide H refined with riding coordinates:
 C1A(H1AA), C3A(H3AA), C3AA(H3AB), C3B(H3BA), C4A(H4A), C4AA(H4AA), C4B(H4B),
 C17(H17), C18(H18), C24(H24), C25(H25), C30(H30), C31(H31), C32(H32), C44(H44),
  C45(H45), C46(H46), C50(H50), C51(H51), C52(H52)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br5 Br 0.4902(15) -0.0492(17) 0.6869(12) 0.057(4) Uani 0.15 1 d . . P . .
C1 C 1.0693(4) 0.4200(5) 0.8184(4) 0.0502(13) Uani 1 1 d . . . . .
H1A H 1.0946 0.3695 0.8338 0.075 Uiso 1 1 calc GR . . . .
H1B H 1.1255 0.4731 0.8307 0.075 Uiso 1 1 calc GR . . . .
H1C H 1.0329 0.3999 0.7641 0.075 Uiso 1 1 calc GR . . . .
C1A C 0.6859(4) -0.0888(4) 0.8331(3) 0.0408(11) Uani 1 1 d . . . . .
H1AA H 0.6284 -0.0698 0.8097 0.049 Uiso 1 1 calc R . . . .
C1B C 0.3917(4) -0.0997(4) 0.8656(3) 0.0452(12) Uani 1 1 d . . . . .
C2 C 0.2775(8) -0.2138(7) 0.5682(4) 0.082(2) Uani 1 1 d . . . . .
H2A H 0.3038 -0.1482 0.5732 0.098 Uiso 1 1 calc R . . . .
H2B H 0.2161 -0.2382 0.5231 0.098 Uiso 1 1 calc R . . . .
C2A C 0.3523(7) -0.2648(5) 0.5569(4) 0.068(2) Uani 1 1 d . . . . .
C2B C 0.3806(4) -0.0095(4) 0.8718(3) 0.0460(12) Uani 1 1 d . . . . .
C3 C 0.6533(5) 0.1294(5) 0.9634(4) 0.0506(13) Uani 1 1 d . . . . .
H3A H 0.6531 0.1632 0.9263 0.076 Uiso 1 1 calc GR . . . .
H3B H 0.7137 0.1064 0.9749 0.076 Uiso 1 1 calc GR . . . .
H3C H 0.6524 0.1707 1.0095 0.076 Uiso 1 1 calc GR . . . .
C3A C 0.1922(18) -0.313(2) 0.6347(12) 0.169(19) Uani 0.5 1 d D U P A -1
H3AA H 0.1584 -0.3667 0.5937 0.203 Uiso 0.5 1 calc R . P A -1
C3AA C 0.3066(5) -0.1874(5) 0.7029(4) 0.0540(14) Uani 1 1 d . . . . .
H3AB H 0.3732 -0.1508 0.7195 0.065 Uiso 1 1 calc R . . . .
C3B C 0.1503(16) -0.2053(19) 0.6337(13) 0.121(10) Uani 0.5 1 d . U P A 1
H3BA H 0.0950 -0.2035 0.5934 0.146 Uiso 0.5 1 calc R . P A 1
C4 C 0.6857(11) 0.5527(6) 0.5757(5) 0.107(4) Uani 1 1 d . . . . .
C4A C 0.198(2) -0.301(2) 0.7081(11) 0.158(17) Uani 0.5 1 d . U P A -1
H4A H 0.1662 -0.3427 0.7281 0.190 Uiso 0.5 1 calc R . P A -1
C4AA C 0.5094(5) 0.2896(5) 0.8613(3) 0.0526(14) Uani 1 1 d . . . . .
H4AA H 0.5210 0.3402 0.9038 0.063 Uiso 1 1 calc R . . . .
C4B C 0.1585(17) -0.1952(17) 0.7098(13) 0.107(8) Uani 0.5 1 d D U P A 1
H4B H 0.1099 -0.1835 0.7322 0.129 Uiso 0.5 1 calc R . P A 1
C6 C 0.3000(5) -0.1789(5) 0.8316(4) 0.0555(14) Uani 1 1 d . . . . .
H6A H 0.3151 -0.2318 0.8499 0.067 Uiso 1 1 calc R . . . .
H6B H 0.2459 -0.1606 0.8484 0.067 Uiso 1 1 calc R . . . .
C9 C 0.4662(4) 0.0639(4) 0.9061(3) 0.0434(12) Uani 1 1 d . . . . .
C10 C 0.5613(4) 0.0487(4) 0.9318(3) 0.0439(12) Uani 1 1 d . . . . .
C11 C 0.5706(4) -0.0419(4) 0.9268(3) 0.0427(11) Uani 1 1 d . . . . .
C12 C 0.4864(4) -0.1167(4) 0.8914(3) 0.0437(12) Uani 1 1 d . . . . .
C13 C 0.4980(5) -0.2154(4) 0.8779(4) 0.0541(14) Uani 1 1 d . . . . .
H13A H 0.4446 -0.2538 0.8875 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.5631 -0.2159 0.9119 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.4937 -0.2400 0.8257 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.2795(5) 0.0066(5) 0.8392(4) 0.0539(14) Uani 1 1 d . . . . .
H14A H 0.2341 -0.0505 0.8027 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.2851 0.0548 0.8141 0.081 Uiso 1 1 calc DGR . . . .
H14C H 0.2531 0.0262 0.8796 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.4573(5) 0.1627(4) 0.9150(3) 0.0473(12) Uani 1 1 d . . . . .
H15A H 0.3888 0.1655 0.9134 0.057 Uiso 1 1 calc DR . . . .
H15B H 0.5045 0.2024 0.9648 0.057 Uiso 1 1 calc R . . . .
C16 C 0.6712(5) -0.0588(5) 0.9609(3) 0.0484(13) Uani 1 1 d . . . . .
H16A H 0.7163 -0.0012 0.9985 0.058 Uiso 1 1 calc R . . . .
H16B H 0.6639 -0.1060 0.9874 0.058 Uiso 1 1 calc R . . . .
C17 C 0.8013(5) -0.1235(5) 0.9160(4) 0.0557(14) Uani 1 1 d . . . . .
H17 H 0.8390 -0.1324 0.9618 0.067 Uiso 1 1 calc R . . . .
C18 C 0.8201(5) -0.1413(5) 0.8508(3) 0.0547(14) Uani 1 1 d . . . . .
H18 H 0.8734 -0.1653 0.8422 0.066 Uiso 1 1 calc R . . . .
C20 C 0.7352(5) -0.1291(5) 0.7212(3) 0.0536(14) Uani 1 1 d . . . . .
H20A H 0.7953 -0.1436 0.7117 0.064 Uiso 1 1 calc R . . . .
H20B H 0.7295 -0.0697 0.7107 0.064 Uiso 1 1 calc R . . . .
C21 C 0.6441(8) -0.2037(5) 0.6676(3) 0.072(2) Uani 1 1 d . . . . .
C24 C 0.5195(5) 0.2942(4) 0.7957(4) 0.0524(13) Uani 1 1 d . . . . .
H24 H 0.5405 0.3486 0.7832 0.063 Uiso 1 1 calc R . . . .
C25 C 0.4710(5) 0.1486(5) 0.7882(3) 0.0502(13) Uani 1 1 d . . . . .
H25 H 0.4520 0.0831 0.7705 0.060 Uiso 1 1 calc R . . . .
C26 C 0.4960(6) 0.1748(5) 0.6740(4) 0.0618(17) Uani 1 1 d . . . . .
H26A H 0.4905 0.1077 0.6605 0.074 Uiso 1 1 calc R . . . .
H26B H 0.5617 0.2057 0.6739 0.074 Uiso 1 1 calc R . . . .
C27 C 0.4157(7) 0.1940(5) 0.6149(4) 0.0666(19) Uani 1 1 d . . . . .
C28 C 0.6754(4) 0.0662(4) 0.5826(3) 0.0471(12) Uani 1 1 d . . . . .
C29 C 0.7523(5) 0.1574(5) 0.6016(3) 0.0559(15) Uani 1 1 d . . . . .
H29A H 0.7800 0.1557 0.5606 0.067 Uiso 1 1 calc R . . . .
H29B H 0.7186 0.2084 0.6049 0.067 Uiso 1 1 calc R . . . .
C30 C 0.9096(6) 0.1311(6) 0.6848(5) 0.079(2) Uani 1 1 d . . . . .
H30 H 0.9182 0.0828 0.6490 0.094 Uiso 1 1 calc R . . . .
C31 C 0.9688(6) 0.1687(6) 0.7564(5) 0.073(2) Uani 1 1 d . . . . .
H31 H 1.0293 0.1544 0.7805 0.087 Uiso 1 1 calc R . . . .
C32 C 0.8429(4) 0.2348(4) 0.7355(3) 0.0458(12) Uani 1 1 d . . . . .
H32 H 0.7988 0.2728 0.7419 0.055 Uiso 1 1 calc R . . . .
C33 C 0.9619(4) 0.2851(4) 0.8690(3) 0.0452(12) Uani 1 1 d . . . . .
H33A H 1.0343 0.2896 0.8906 0.054 Uiso 1 1 calc R . . . .
H33B H 0.9275 0.2512 0.8958 0.054 Uiso 1 1 calc R . . . .
C34 C 0.9453(4) 0.3808(4) 0.8818(3) 0.0409(11) Uani 1 1 d . . . . .
C35 C 0.8762(4) 0.4042(4) 0.9159(3) 0.0414(11) Uani 1 1 d . . . . .
C36 C 0.8700(4) 0.4965(4) 0.9350(3) 0.0396(11) Uani 1 1 d . . . . .
C37 C 0.9247(4) 0.5627(4) 0.9138(3) 0.0409(11) Uani 1 1 d . . . . .
C38 C 0.9875(4) 0.5367(4) 0.8739(3) 0.0418(11) Uani 1 1 d . . . . .
C39 C 0.9995(4) 0.4473(4) 0.8596(3) 0.0422(11) Uani 1 1 d . . . . .
C40 C 0.8093(4) 0.3314(4) 0.9325(3) 0.0446(12) Uani 1 1 d . . . . .
H40A H 0.7954 0.2719 0.8951 0.067 Uiso 1 1 calc DGR . . . .
H40B H 0.7464 0.3484 0.9304 0.067 Uiso 1 1 calc GR . . . .
H40C H 0.8428 0.3267 0.9828 0.067 Uiso 1 1 calc GR . . . .
C42 C 0.9165(5) 0.6612(4) 0.9323(4) 0.0497(13) Uani 1 1 d . . . . .
H42A H 0.8977 0.6796 0.8860 0.075 Uiso 1 1 calc GR . . . .
H42B H 0.9810 0.7015 0.9672 0.075 Uiso 1 1 calc GR . . . .
H42C H 0.8653 0.6664 0.9556 0.075 Uiso 1 1 calc GR . . . .
C43 C 0.8011(4) 0.5229(4) 0.9771(3) 0.0404(11) Uani 1 1 d . . . . .
H43A H 0.7854 0.4752 1.0015 0.049 Uiso 1 1 calc R . . . .
H43B H 0.8355 0.5820 1.0170 0.049 Uiso 1 1 calc R . . . .
C44 C 0.6247(4) 0.5454(4) 0.9461(3) 0.0461(12) Uani 1 1 d . . . . .
H44 H 0.6150 0.5412 0.9916 0.055 Uiso 1 1 calc R . . . .
C45 C 0.5608(4) 0.5652(4) 0.8884(3) 0.0476(12) Uani 1 1 d . . . . .
H45 H 0.4975 0.5770 0.8855 0.057 Uiso 1 1 calc R . . . .
C46 C 0.6928(4) 0.5441(4) 0.8593(3) 0.0455(12) Uani 1 1 d . . . . .
H46 H 0.7382 0.5386 0.8328 0.055 Uiso 1 1 calc R . . . .
C47 C 0.5694(5) 0.5848(5) 0.7629(4) 0.0555(14) Uani 1 1 d . . . . .
H47A H 0.6245 0.5921 0.7426 0.067 Uiso 1 1 calc R . . . .
H47B H 0.5505 0.6443 0.7721 0.067 Uiso 1 1 calc R . . . .
C48 C 0.4812(6) 0.5122(5) 0.7050(4) 0.0571(15) Uani 1 1 d . . . . .
C49 C 1.0387(4) 0.6070(5) 0.8449(3) 0.0488(13) Uani 1 1 d . . . . .
H49A H 1.0586 0.6687 0.8819 0.059 Uiso 1 1 calc R . . . .
H49B H 1.0999 0.5911 0.8388 0.059 Uiso 1 1 calc R . . . .
C50 C 0.9694(9) 0.6909(7) 0.7482(5) 0.088(3) Uani 1 1 d . . . B -1
H50 H 1.0118 0.7505 0.7760 0.106 Uiso 1 1 calc R . . B -1
C51 C 0.8990(8) 0.6690(7) 0.6814(6) 0.086(3) Uani 1 1 d . . . B -1
H51 H 0.8786 0.7097 0.6531 0.104 Uiso 1 1 calc R . . B -1
C52 C 0.8989(4) 0.5436(4) 0.7188(3) 0.0475(12) Uani 1 1 d . . . . .
H52 H 0.8778 0.4835 0.7225 0.057 Uiso 1 1 calc R . . . .
C53 C 0.7770(6) 0.5157(6) 0.5904(4) 0.070(2) Uani 1 1 d . . . . .
H53A H 0.7585 0.4521 0.5936 0.084 Uiso 1 1 calc R . . . .
H53B H 0.8008 0.5124 0.5474 0.084 Uiso 1 1 calc R . . . .
Ca1 Ca 0.53102(9) -0.10460(8) 0.54550(6) 0.0449(3) Uani 1 1 d . . . . .
Ca3 Ca 0.49413(13) 0.37566(10) 0.43075(7) 0.0644(4) Uani 1 1 d . . . . .
Ca4 Ca 0.2843(3) 0.2512(2) 0.49459(17) 0.0783(10) Uani 0.5 1 d . . P C .
Cl1 Cl 0.5100(6) -0.0521(7) 0.6820(4) 0.0512(11) Uani 0.85 1 d . . P . .
N1 N 0.4937(4) 0.2047(4) 0.7499(3) 0.0502(11) Uani 1 1 d . . . . .
N2 N 0.4792(4) 0.1988(3) 0.8552(3) 0.0436(10) Uani 1 1 d . . . . .
N3 N 0.2523(6) -0.2198(8) 0.6324(4) 0.099(3) Uani 1 1 d . . . . .
N4 N 0.2652(5) -0.2077(7) 0.7491(4) 0.092(3) Uani 1 1 d . . . . .
N5 N 0.7176(4) -0.0903(3) 0.9036(3) 0.0444(10) Uani 1 1 d . . . . .
N6 N 0.7486(4) -0.1187(4) 0.8002(3) 0.0462(10) Uani 1 1 d . . . . .
N7 N 0.9252(3) 0.2327(3) 0.7892(3) 0.0455(10) Uani 1 1 d . . . . .
N8 N 0.8340(4) 0.1753(4) 0.6724(3) 0.0535(12) Uani 1 1 d . . . . .
N9 N 0.7066(3) 0.5326(3) 0.9261(3) 0.0414(9) Uani 1 1 d . . . . .
N10 N 0.6058(4) 0.5647(4) 0.8344(3) 0.0471(10) Uani 1 1 d . . . . .
N11 N 0.9708(5) 0.6097(5) 0.7712(3) 0.0712(18) Uani 1 1 d . . . . .
N12 N 0.8600(5) 0.5717(5) 0.6604(3) 0.076(2) Uani 1 1 d . . . . .
Na2 Na 0.28501(14) 0.33807(13) 0.70187(10) 0.0355(4) Uani 1 1 d . . . . .
O1A O 0.5867(6) -0.1658(4) 0.4508(3) 0.086(2) Uani 1 1 d . . . . .
O1B O 0.2605(7) 0.3800(6) 0.5782(4) 0.0510(19) Uani 0.5 1 d . . P C 1
O1C O 0.1700(12) 0.1070(13) 0.4215(10) 0.053(4) Uani 0.25 1 d . . P C .
H1CA H 0.0943 0.0881 0.4284 0.080 Uiso 0.25 1 d GR . P . .
H1CB H 0.1924 0.0401 0.4262 0.080 Uiso 0.25 1 d GR . P . .
O2C O 0.4360(4) 0.4521(4) 0.7238(3) 0.0624(11) Uani 1 1 d . . . . .
O2D O 0.6213(5) -0.2076(4) 0.5984(3) 0.0726(15) Uani 1 1 d . . . . .
O3 O 0.4056(5) -0.2398(4) 0.5211(3) 0.0794(17) Uani 1 1 d . . . . .
O4 O 0.1151(10) 0.2806(11) 0.6472(10) 0.102(5) Uani 0.5 1 d . . P C .
H4C H 0.0723 0.2238 0.5826 0.152 Uiso 0.5 1 d GR . P . .
H4D H 0.0551 0.3303 0.6338 0.152 Uiso 0.5 1 d GR . P . .
O5 O 0.6965(4) 0.0079(4) 0.6129(3) 0.0745(15) Uani 1 1 d . . . . .
O6 O 0.4071(4) -0.0558(4) 0.4674(3) 0.0692(13) Uani 1 1 d . . . . .
O7 O 0.3583(5) 0.2409(5) 0.6337(3) 0.0800(16) Uani 1 1 d . . . . .
O8 O 0.3472(5) 0.3888(5) 0.5850(4) 0.0370(14) Uani 0.5 1 d . . P C -1
O10 O 0.2611(6) 0.2036(5) 0.7456(4) 0.095(2) Uani 1 1 d . . . . .
H10A H 0.2683 0.2048 0.7922 0.143 Uiso 1 1 d GR . . . .
H10B H 0.2438 0.1463 0.7175 0.143 Uiso 1 1 d GR . . . .
O11 O 0.3190(5) 0.3887(5) 0.8357(4) 0.0839(16) Uani 1 1 d . . . . .
H11A H 0.3117 0.3512 0.8649 0.126 Uiso 1 1 d GR . . . .
H11B H 0.3411 0.4482 0.8650 0.126 Uiso 1 1 d GR . . . .
O12 O 0.2323(10) 0.4808(8) 0.7270(6) 0.072(3) Uani 0.5 1 d . . P C .
H12A H 0.2715 0.5358 0.7616 0.108 Uiso 0.5 1 d GR . P . .
H12B H 0.1700 0.4886 0.7035 0.108 Uiso 0.5 1 d GR . P . .
O13 O 0.4731(6) 0.3582(4) 0.5471(3) 0.0780(16) Uani 1 1 d . . . . .
O14 O 0.6103(5) 0.5070(4) 0.5266(3) 0.0805(16) Uani 1 1 d . . . . .
O16A O 0.6644(8) 0.6116(8) 0.6343(6) 0.067(2) Uani 0.5 1 d . . P D 1
O16B O 0.7195(18) 0.6407(11) 0.5884(10) 0.138(9) Uani 0.5 1 d . . P D -1
O17 O 0.3598(6) -0.3304(4) 0.5834(4) 0.0895(18) Uani 1 1 d . . . . .
O18 O 0.5951(7) -0.2557(4) 0.6914(3) 0.109(3) Uani 1 1 d . . . . .
O19 O 0.4576(6) 0.5213(4) 0.6393(3) 0.087(2) Uani 1 1 d . . . . .
O9 O 0.7010(4) 0.1229(4) 0.7902(3) 0.0693(13) Uani 1 1 d . U . . .
H9A H 0.6731 0.1546 0.8174 0.104 Uiso 1 1 d DG . . . .
H9B H 0.6608 0.0688 0.7652 0.104 Uiso 1 1 d G . . . .
Br2A Br 0.2306(16) 0.0040(12) 0.6215(14) 0.160(9) Uani 0.16 1 d . . P E -1
Br2B Br 0.2084(7) -0.0054(4) 0.6313(3) 0.142(3) Uani 0.34 1 d . . P F 1
O24 O 0.8680(5) 0.0930(4) 0.8959(4) 0.0787(15) Uani 1 1 d . . . . .
H24A H 0.8921 0.0995 0.9438 0.118 Uiso 1 1 d G . . . .
H24B H 0.9085 0.0732 0.8744 0.118 Uiso 1 1 d G . . . .
O15 O 1.0350(6) 0.0402(6) 0.8653(6) 0.106(2) Uani 1 1 d . . . . .
H15C H 1.0809 0.0919 0.8850 0.158 Uiso 1 1 d G . . . .
H15D H 1.0534 0.0004 0.8886 0.158 Uiso 1 1 d G . . . .
Br4B Br 0.9965(8) 0.3959(9) 0.5316(5) 0.157(4) Uani 0.2 1 d . . P G 1
Br4C Br 1.0167(16) 0.4578(12) 0.6086(10) 0.173(6) Uani 0.15 1 d . . P H 3
Br1B Br 0.2254(4) 0.2415(4) 0.9137(2) 0.0466(6) Uani 0.5 1 d . . P I 1
Br4A Br 0.93795(14) 0.34918(16) 0.59471(10) 0.1043(6) Uani 0.65 1 d . . P G -1
Br8 Br 0.9233(6) 0.1527(6) 1.1205(5) 0.060(2) Uani 0.1 1 d . . P J 1
O2A O 0.0288(15) 0.0937(14) 0.2832(11) 0.112(6) Uani 0.5 1 d . . P K 1
Br1A Br 0.2158(4) 0.2320(4) 0.9294(3) 0.0639(9) Uani 0.5 1 d . . P L -1
O1E O 0.9358(18) 0.0975(19) 0.5128(10) 0.145(9) Uani 0.5 1 d . . P M -1
Br3 Br 0.67844(6) 0.38418(6) 0.69691(4) 0.0650(2) Uani 1 1 d . . . . .
O2B O -0.0191(18) 0.083(2) 0.3078(16) 0.181(15) Uani 0.5 1 d . . P K -1
Br6 Br 0.67282(5) 0.39360(5) 1.08163(4) 0.0558(2) Uani 1 1 d . . . . .
Br7 Br 0.90662(6) 0.12898(7) 1.07669(8) 0.0659(3) Uani 0.9 1 d . . P J -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C39 C1 H1A 109.5 . .
C39 C1 H1B 109.5 . .
C39 C1 H1C 109.5 . .
N5 C1A H1AA 125.8 . .
N5 C1A N6 108.4(5) . .
N6 C1A H1AA 125.8 . .
C2B C1B C6 119.1(6) . .
C12 C1B C2B 121.1(5) . .
C12 C1B C6 119.8(6) . .
H2A C2 H2B 107.7 . .
C2A C2 H2A 108.9 . .
C2A C2 H2B 108.9 . .
N3 C2 H2A 108.9 . .
N3 C2 H2B 108.9 . .
N3 C2 C2A 113.5(9) . .
C2 C2A Ca3 166.3(5) . 2_656
O3 C2A C2 118.7(8) . .
O3 C2A Ca3 73.3(6) . 2_656
O17 C2A C2 118.6(7) . .
O17 C2A Ca3 49.9(5) . 2_656
O17 C2A O3 122.7(9) . .
C1B C2B C14 120.2(6) . .
C9 C2B C1B 118.6(5) . .
C9 C2B C14 121.1(6) . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C10 C3 H3A 109.5 . .
C10 C3 H3B 109.5 . .
C10 C3 H3C 109.5 . .
C3B C3A H3AA 119.3 . .
C4A C3A H3AA 126.9 . .
C4A C3A C3B 91(2) . .
C4A C3A N3 106.1(15) . .
N3 C3A H3AA 126.9 . .
N3 C3A C3B 52.5(13) . .
N3 C3AA H3AB 122.0 . .
N4 C3AA H3AB 122.0 . .
N4 C3AA N3 116.0(7) . .
C3A C3B H3BA 121.3 . .
C4B C3B C3A 86.8(15) . .
C4B C3B H3BA 128.3 . .
C4B C3B N3 103.3(17) . .
N3 C3B C3A 53.9(12) . .
N3 C3B H3BA 128.3 . .
C53 C4 Ca3 171.4(7) . 2_666
O14 C4 C53 119.3(8) . .
O14 C4 Ca3 64.5(7) . 2_666
O14 C4 O16A 110.7(12) . .
O14 C4 O16B 124.1(10) . .
O16A C4 C53 122.5(7) . .
O16A C4 Ca3 50.4(6) . 2_666
O16B C4 C53 104.9(15) . .
O16B C4 Ca3 76.9(13) . 2_666
O16B C4 O16A 64.0(13) . .
C3A C4A H4A 127.7 . .
C3A C4A C4B 90(3) . .
C3A C4A N4 104.7(17) . .
C4B C4A H4A 116.9 . .
N4 C4A H4A 127.7 . .
N4 C4A C4B 56.1(15) . .
C24 C4AA H4AA 126.5 . .
C24 C4AA N2 106.9(6) . .
N2 C4AA H4AA 126.5 . .
C3B C4B C4A 91.7(14) . .
C3B C4B H4B 127.4 . .
C3B C4B N4 105.2(15) . .
C4A C4B H4B 119.2 . .
N4 C4B C4A 51.5(11) . .
N4 C4B H4B 127.4 . .
C1B C6 H6A 109.1 . .
C1B C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
N4 C6 C1B 112.3(5) . .
N4 C6 H6A 109.1 . .
N4 C6 H6B 109.1 . .
C2B C9 C15 120.3(5) . .
C10 C9 C2B 121.3(5) . .
C10 C9 C15 118.4(5) . .
C9 C10 C3 119.9(5) . .
C9 C10 C11 119.2(5) . .
C11 C10 C3 120.9(5) . .
C10 C11 C16 119.9(5) . .
C12 C11 C10 120.5(5) . .
C12 C11 C16 119.5(5) . .
C1B C12 C13 120.4(5) . .
C11 C12 C1B 119.1(5) . .
C11 C12 C13 120.4(5) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C2B C14 H14A 109.5 . .
C2B C14 H14B 109.5 . .
C2B C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 C15 H15A 109.2 . .
C9 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
N2 C15 C9 112.0(4) . .
N2 C15 H15A 109.2 . .
N2 C15 H15B 109.2 . .
C11 C16 H16A 109.1 . .
C11 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
N5 C16 C11 112.6(4) . .
N5 C16 H16A 109.1 . .
N5 C16 H16B 109.1 . .
C18 C17 H17 126.5 . .
C18 C17 N5 107.0(5) . .
N5 C17 H17 126.5 . .
C17 C18 H18 126.4 . .
C17 C18 N6 107.2(6) . .
N6 C18 H18 126.4 . .
H20A C20 H20B 107.7 . .
C21 C20 H20A 108.9 . .
C21 C20 H20B 108.9 . .
N6 C20 H20A 108.9 . .
N6 C20 H20B 108.9 . .
N6 C20 C21 113.4(5) . .
C20 C21 Ca3 165.2(6) . 2_656
O2D C21 C20 116.0(7) . .
O2D C21 Ca3 67.2(4) . 2_656
O18 C21 C20 120.7(6) . .
O18 C21 Ca3 58.4(4) . 2_656
O18 C21 O2D 123.3(8) . .
C4AA C24 H24 126.5 . .
C4AA C24 N1 107.0(5) . .
N1 C24 H24 126.5 . .
N1 C25 H25 125.8 . .
N2 C25 H25 125.8 . .
N2 C25 N1 108.4(6) . .
H26A C26 H26B 107.5 . .
C27 C26 H26A 108.5 . .
C27 C26 H26B 108.5 . .
N1 C26 H26A 108.5 . .
N1 C26 H26B 108.5 . .
N1 C26 C27 114.9(6) . .
C26 C27 Ca4 170.6(6) . .
O1A C27 C26 116.3(7) 2_656 .
O1A C27 Ca4 60.1(4) 2_656 .
O1A C27 O7 123.7(7) 2_656 .
O7 C27 C26 119.8(6) . .
O7 C27 Ca4 63.9(4) . .
C29 C28 Ca1 179.4(4) . .
O5 C28 C29 120.6(6) . .
O5 C28 Ca1 59.8(3) . .
O5 C28 O6 123.7(6) . 2_656
O6 C28 C29 115.7(6) 2_656 .
O6 C28 Ca1 63.9(3) 2_656 .
C28 C29 H29A 109.2 . .
C28 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
N8 C29 C28 112.2(5) . .
N8 C29 H29A 109.2 . .
N8 C29 H29B 109.2 . .
C31 C30 H30 126.4 . .
C31 C30 N8 107.3(6) . .
N8 C30 H30 126.4 . .
C30 C31 H31 126.4 . .
C30 C31 N7 107.1(6) . .
N7 C31 H31 126.4 . .
N7 C32 H32 125.9 . .
N8 C32 H32 125.9 . .
N8 C32 N7 108.2(5) . .
H33A C33 H33B 107.8 . .
C34 C33 H33A 109.0 . .
C34 C33 H33B 109.0 . .
N7 C33 H33A 109.0 . .
N7 C33 H33B 109.0 . .
N7 C33 C34 112.9(5) . .
C35 C34 C33 120.4(5) . .
C35 C34 C39 119.7(5) . .
C39 C34 C33 119.9(5) . .
C34 C35 C36 119.4(5) . .
C34 C35 C40 120.5(5) . .
C36 C35 C40 120.1(5) . .
C35 C36 C43 119.4(5) . .
C37 C36 C35 120.5(5) . .
C37 C36 C43 120.0(5) . .
C36 C37 C38 119.3(5) . .
C36 C37 C42 120.9(5) . .
C38 C37 C42 119.8(5) . .
C37 C38 C49 118.7(5) . .
C39 C38 C37 120.5(5) . .
C39 C38 C49 120.8(5) . .
C34 C39 C1 119.4(5) . .
C38 C39 C1 120.4(5) . .
C38 C39 C34 120.1(5) . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C42 H42A 109.5 . .
C37 C42 H42B 109.5 . .
C37 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C36 C43 H43A 109.3 . .
C36 C43 H43B 109.3 . .
H43A C43 H43B 108.0 . .
N9 C43 C36 111.6(4) . .
N9 C43 H43A 109.3 . .
N9 C43 H43B 109.3 . .
C45 C44 H44 126.6 . .
C45 C44 N9 106.9(5) . .
N9 C44 H44 126.6 . .
C44 C45 H45 126.7 . .
C44 C45 N10 106.7(5) . .
N10 C45 H45 126.7 . .
N9 C46 H46 125.2 . .
N9 C46 N10 109.6(5) . .
N10 C46 H46 125.2 . .
H47A C47 H47B 107.6 . .
C48 C47 H47A 108.7 . .
C48 C47 H47B 108.7 . .
N10 C47 H47A 108.7 . .
N10 C47 H47B 108.7 . .
N10 C47 C48 114.0(5) . .
O2C C48 C47 119.7(6) . .
O2C C48 O19 125.2(7) . .
O19 C48 C47 115.0(7) . .
C38 C49 H49A 109.5 . .
C38 C49 H49B 109.5 . .
H49A C49 H49B 108.1 . .
N11 C49 C38 110.8(5) . .
N11 C49 H49A 109.5 . .
N11 C49 H49B 109.5 . .
C51 C50 H50 126.0 . .
C51 C50 N11 108.0(8) . .
N11 C50 H50 126.0 . .
C50 C51 H51 127.1 . .
C50 C51 N12 105.9(8) . .
N12 C51 H51 127.1 . .
N11 C52 H52 124.7 . .
N11 C52 N12 110.6(6) . .
N12 C52 H52 124.7 . .
C4 C53 H53A 108.8 . .
C4 C53 H53B 108.8 . .
H53A C53 H53B 107.7 . .
N12 C53 C4 113.7(8) . .
N12 C53 H53A 108.8 . .
N12 C53 H53B 108.8 . .
Br5 Ca1 Ca1 101.4(5) . 2_656
Br5 Ca1 Ca3 88.0(5) . 2_656
Br5 Ca1 Ca4 127.4(5) . 2_656
C28 Ca1 Br5 92.6(5) . .
C28 Ca1 Ca1 57.15(13) . 2_656
C28 Ca1 Ca3 141.59(13) . 2_656
C28 Ca1 Ca4 92.86(14) . 2_656
Ca1 Ca1 Ca3 159.36(5) 2_656 2_656
Ca4 Ca1 Ca1 124.87(6) 2_656 2_656
Ca4 Ca1 Ca3 57.97(6) 2_656 2_656
Cl1 Ca1 Br5 4.8(6) . .
Cl1 Ca1 C28 90.1(2) . .
Cl1 Ca1 Ca1 103.5(2) . 2_656
Cl1 Ca1 Ca3 87.3(2) . 2_656
Cl1 Ca1 Ca4 123.4(2) . 2_656
O1A Ca1 Br5 166.4(5) . .
O1A Ca1 C28 89.5(2) . .
O1A Ca1 Ca1 91.01(14) . 2_656
O1A Ca1 Ca3 82.12(15) . 2_656
O1A Ca1 Ca4 39.08(15) . 2_656
O1A Ca1 Cl1 162.4(2) . .
O1A Ca1 O2D 78.74(19) . .
O1A Ca1 O3 94.9(2) . .
O1A Ca1 O5 89.9(3) . .
O1A Ca1 O6 93.8(2) . .
O1A Ca1 O6 88.2(2) . 2_656
O2D Ca1 Br5 87.8(5) . .
O2D Ca1 C28 106.5(2) . .
O2D Ca1 Ca1 161.19(18) . 2_656
O2D Ca1 Ca3 35.08(16) . 2_656
O2D Ca1 Ca4 40.83(14) . 2_656
O2D Ca1 Cl1 84.5(2) . .
O2D Ca1 O5 82.2(2) . .
O2D Ca1 O6 131.4(2) . 2_656
O3 Ca1 Br5 83.3(5) . .
O3 Ca1 C28 175.48(19) . .
O3 Ca1 Ca1 121.72(19) . 2_656
O3 Ca1 Ca3 40.50(19) . 2_656
O3 Ca1 Ca4 91.15(19) . 2_656
O3 Ca1 Cl1 85.9(2) . .
O3 Ca1 O2D 75.3(3) . .
O3 Ca1 O5 155.6(2) . .
O3 Ca1 O6 153.0(2) . 2_656
O5 Ca1 Br5 86.4(5) . .
O5 Ca1 C28 24.91(18) . .
O5 Ca1 Ca1 82.04(13) . 2_656
O5 Ca1 Ca3 117.20(13) . 2_656
O5 Ca1 Ca4 77.64(18) . 2_656
O5 Ca1 Cl1 82.4(2) . .
O5 Ca1 O6 50.87(16) . 2_656
O6 Ca1 Br5 99.6(5) . .
O6 Ca1 Br5 99.5(5) 2_656 .
O6 Ca1 C28 92.12(18) . .
O6 Ca1 C28 25.98(17) 2_656 .
O6 Ca1 Ca1 35.03(12) . 2_656
O6 Ca1 Ca1 31.30(11) 2_656 2_656
O6 Ca1 Ca3 125.67(13) . 2_656
O6 Ca1 Ca3 164.89(14) 2_656 2_656
O6 Ca1 Ca4 107.54(15) 2_656 2_656
O6 Ca1 Ca4 132.45(17) . 2_656
O6 Ca1 Cl1 103.8(2) . .
O6 Ca1 Cl1 99.0(3) 2_656 .
O6 Ca1 O2D 159.69(19) . .
O6 Ca1 O3 86.7(2) . .
O6 Ca1 O5 116.93(18) . .
O6 Ca1 O6 66.33(19) . 2_656
C4 Ca3 C2A 166.4(3) 2_666 2_656
C21 Ca3 C2A 84.5(2) 2_656 2_656
C21 Ca3 C4 86.0(3) 2_656 2_666
C21 Ca3 O3 77.54(19) 2_656 2_656
O2D Ca3 C2A 79.5(2) 2_656 2_656
O2D Ca3 C4 87.7(3) 2_656 2_666
O2D Ca3 C21 26.10(17) 2_656 2_656
O2D Ca3 O3 63.37(17) 2_656 2_656
O2D Ca3 O14 105.3(2) 2_656 2_666
O3 Ca3 C2A 24.39(18) 2_656 2_656
O3 Ca3 C4 142.9(3) 2_656 2_666
O13 Ca3 C2A 91.9(2) . 2_656
O13 Ca3 C4 79.6(3) . 2_666
O13 Ca3 C21 96.9(2) . 2_656
O13 Ca3 O2D 71.56(17) . 2_656
O13 Ca3 O3 69.87(18) . 2_656
O13 Ca3 O14 71.3(2) . 2_666
O13 Ca3 O18 122.0(2) . 2_656
O13 Ca3 O19 148.30(19) . 2_666
O14 Ca3 C2A 159.35(19) 2_666 2_656
O14 Ca3 C2A 92.2(2) . 2_656
O14 Ca3 C4 95.8(2) . 2_666
O14 Ca3 C4 23.7(2) 2_666 2_666
O14 Ca3 C21 108.8(2) 2_666 2_656
O14 Ca3 C21 171.5(2) . 2_656
O14 Ca3 O2D 145.47(19) . 2_656
O14 Ca3 O3 96.27(19) . 2_656
O14 Ca3 O3 141.18(17) 2_666 2_656
O14 Ca3 O13 75.3(2) . .
O14 Ca3 O14 72.3(3) . 2_666
O14 Ca3 O17 85.0(2) . 2_656
O14 Ca3 O18 162.1(3) . 2_656
O14 Ca3 O19 76.2(2) . 2_666
O16A Ca3 C2A 148.2(3) 2_666 2_656
O16A Ca3 C4 28.2(3) 2_666 2_666
O16A Ca3 C21 65.2(3) 2_666 2_656
O16A Ca3 O2D 77.1(3) 2_666 2_656
O16A Ca3 O3 140.4(3) 2_666 2_656
O16A Ca3 O13 100.9(3) 2_666 .
O16A Ca3 O14 119.1(3) 2_666 .
O16A Ca3 O14 50.6(3) 2_666 2_666
O16A Ca3 O17 144.3(3) 2_666 2_656
O16A Ca3 O18 65.2(4) 2_666 2_656
O16A Ca3 O19 81.3(4) 2_666 2_666
O17 Ca3 C2A 23.23(19) 2_656 2_656
O17 Ca3 C4 168.9(3) 2_656 2_666
O17 Ca3 C21 94.9(3) 2_656 2_656
O17 Ca3 O2D 98.0(2) 2_656 2_656
O17 Ca3 O3 47.51(18) 2_656 2_656
O17 Ca3 O13 111.2(2) 2_656 .
O17 Ca3 O14 155.9(2) 2_656 2_666
O17 Ca3 O18 84.2(3) 2_656 2_656
O17 Ca3 O19 79.6(2) 2_656 2_666
O18 Ca3 C2A 83.3(3) 2_656 2_656
O18 Ca3 C4 92.2(3) 2_656 2_666
O18 Ca3 C21 25.1(2) 2_656 2_656
O18 Ca3 O2D 50.64(17) 2_656 2_656
O18 Ca3 O3 86.8(2) 2_656 2_656
O18 Ca3 O14 115.5(3) 2_656 2_666
O19 Ca3 C2A 102.8(2) 2_666 2_656
O19 Ca3 C4 89.8(3) 2_666 2_666
O19 Ca3 C21 112.21(19) 2_666 2_656
O19 Ca3 O2D 138.30(17) 2_666 2_656
O19 Ca3 O3 127.1(2) 2_666 2_656
O19 Ca3 O14 87.0(2) 2_666 2_666
O19 Ca3 O18 87.92(19) 2_666 2_656
C27 Ca4 Ca1 58.89(16) . 2_656
C27 Ca4 Ca3 98.1(2) . .
C27 Ca4 Na2 60.81(15) . .
Ca1 Ca4 Ca3 65.54(7) 2_656 .
Ca1 Ca4 Na2 119.58(10) 2_656 .
Na2 Ca4 Ca3 120.96(10) . .
O1A Ca4 C27 24.75(18) 2_656 .
O1A Ca4 Ca1 34.29(12) 2_656 2_656
O1A Ca4 Ca3 85.5(2) 2_656 .
O1A Ca4 Na2 85.55(13) 2_656 .
O1A Ca4 O2D 70.81(19) 2_656 2_656
O1A Ca4 O7 50.07(18) 2_656 .
O1A Ca4 O13 68.1(2) 2_656 .
O1B Ca4 C27 95.3(3) . .
O1B Ca4 Ca1 146.6(3) . 2_656
O1B Ca4 Ca3 101.4(2) . .
O1B Ca4 Na2 38.95(19) . .
O1B Ca4 O1A 118.8(3) . 2_656
O1B Ca4 O2D 143.0(3) . 2_656
O1B Ca4 O7 72.0(2) . .
O1B Ca4 O13 81.9(3) . .
O1C Ca4 C27 100.1(5) . .
O1C Ca4 Ca1 79.5(4) . 2_656
O1C Ca4 Ca3 123.3(4) . .
O1C Ca4 Na2 114.8(4) . .
O1C Ca4 O1A 89.5(5) . 2_656
O1C Ca4 O1B 129.4(5) . .
O1C Ca4 O2D 83.6(4) . 2_656
O1C Ca4 O7 107.0(5) . .
O1C Ca4 O13 148.4(5) . .
O2D Ca4 C27 94.3(2) 2_656 .
O2D Ca4 Ca1 37.52(12) 2_656 2_656
O2D Ca4 Ca3 41.79(14) 2_656 .
O2D Ca4 Na2 150.3(2) 2_656 .
O2D Ca4 O7 119.0(2) 2_656 .
O2D Ca4 O13 68.6(2) 2_656 .
O7 Ca4 C27 25.38(19) . .
O7 Ca4 Ca1 84.27(16) . 2_656
O7 Ca4 Ca3 111.9(2) . .
O7 Ca4 Na2 35.53(13) . .
O7 Ca4 O13 76.0(2) . .
O8 Ca4 C27 80.8(3) . .
O8 Ca4 Ca1 118.5(2) . 2_656
O8 Ca4 Ca3 78.1(2) . .
O8 Ca4 Na2 46.28(17) . .
O8 Ca4 O1A 99.0(3) . 2_656
O8 Ca4 O1B 29.6(3) . .
O8 Ca4 O1C 157.8(5) . .
O8 Ca4 O2D 118.6(3) . 2_656
O8 Ca4 O7 65.0(2) . .
O8 Ca4 O13 52.6(2) . .
O13 Ca4 C27 68.8(2) . .
O13 Ca4 Ca1 69.47(16) . 2_656
O13 Ca4 Ca3 37.03(12) . .
O13 Ca4 Na2 86.33(14) . .
C24 N1 C26 127.0(5) . .
C25 N1 C24 108.2(5) . .
C25 N1 C26 124.7(6) . .
C4AA N2 C15 124.7(5) . .
C25 N2 C4AA 109.5(5) . .
C25 N2 C15 125.7(5) . .
C2 N3 C3A 120.8(10) . .
C2 N3 C3B 118.1(12) . .
C3AA N3 C2 129.7(7) . .
C3AA N3 C3A 98.4(11) . .
C3AA N3 C3B 101.6(10) . .
C3B N3 C3A 73.6(13) . .
C3AA N4 C4A 104.2(9) . .
C3AA N4 C4B 98.5(10) . .
C3AA N4 C6 131.5(6) . .
C4A N4 C4B 72.5(19) . .
C6 N4 C4A 118.4(11) . .
C6 N4 C4B 114.9(10) . .
C1A N5 C16 125.6(5) . .
C1A N5 C17 108.8(5) . .
C17 N5 C16 125.6(5) . .
C1A N6 C18 108.7(5) . .
C1A N6 C20 123.8(5) . .
C18 N6 C20 127.5(5) . .
C31 N7 C33 125.2(5) . .
C32 N7 C31 107.7(5) . .
C32 N7 C33 127.1(5) . .
C30 N8 C29 126.4(6) . .
C32 N8 C29 123.9(6) . .
C32 N8 C30 109.6(5) . .
C44 N9 C43 125.0(4) . .
C46 N9 C43 125.6(4) . .
C46 N9 C44 108.7(5) . .
C45 N10 C47 128.4(5) . .
C46 N10 C45 108.1(5) . .
C46 N10 C47 123.5(5) . .
C50 N11 C49 124.0(6) . .
C52 N11 C49 128.9(6) . .
C52 N11 C50 106.9(6) . .
C51 N12 C53 125.7(7) . .
C52 N12 C51 107.6(6) . .
C52 N12 C53 125.8(7) . .
O1B Na2 Ca4 36.1(2) . .
O1B Na2 O8 24.5(2) . .
O2C Na2 Ca4 85.66(14) . .
O2C Na2 O1B 74.3(2) . .
O2C Na2 O8 55.24(18) . .
O2C Na2 O12 78.3(3) . .
O4 Na2 Ca4 84.3(5) . .
O4 Na2 O1B 81.3(4) . .
O4 Na2 O2C 150.4(4) . .
O4 Na2 O7 106.9(5) . .
O4 Na2 O8 104.5(4) . .
O4 Na2 O10 79.0(4) . .
O4 Na2 O11 106.0(5) . .
O4 Na2 O12 80.3(6) . .
O7 Na2 Ca4 40.70(15) . .
O7 Na2 O1B 74.2(2) . .
O7 Na2 O2C 82.5(2) . .
O7 Na2 O8 59.9(2) . .
O7 Na2 O10 78.5(3) . .
O7 Na2 O11 129.5(2) . .
O7 Na2 O12 149.3(3) . .
O8 Na2 Ca4 34.51(15) . .
O10 Na2 Ca4 106.9(2) . .
O10 Na2 O1B 139.8(3) . .
O10 Na2 O2C 130.6(2) . .
O10 Na2 O8 137.7(3) . .
O10 Na2 O12 132.1(3) . .
O11 Na2 Ca4 168.73(19) . .
O11 Na2 O1B 148.3(3) . .
O11 Na2 O2C 87.3(2) . .
O11 Na2 O8 141.6(2) . .
O11 Na2 O10 71.5(2) . .
O11 Na2 O12 73.5(3) . .
O12 Na2 Ca4 113.5(2) . .
O12 Na2 O1B 77.6(3) . .
O12 Na2 O8 89.4(3) . .
C27 O1A Ca1 156.8(6) 2_656 .
C27 O1A Ca4 95.2(5) 2_656 2_656
Ca1 O1A Ca4 106.63(19) . 2_656
Ca4 O1B Na2 105.0(3) . .
O8 O1B Ca4 68.7(5) . .
O8 O1B Na2 92.9(5) . .
Ca4 O1C H1CA 120.0 . .
Ca4 O1C H1CB 119.8 . .
H1CA O1C H1CB 97.1 . .
C48 O2C Na2 150.0(5) . .
C21 O2D Ca1 122.0(5) . .
C21 O2D Ca3 86.7(5) . 2_656
C21 O2D Ca4 130.2(6) . 2_656
Ca1 O2D Ca3 113.4(3) . 2_656
Ca1 O2D Ca4 101.65(19) . 2_656
Ca4 O2D Ca3 97.62(18) 2_656 2_656
C2A O3 Ca1 133.2(5) . .
C2A O3 Ca3 82.3(5) . 2_656
Ca1 O3 Ca3 107.4(3) . 2_656
Na2 O4 H4C 123.9 . .
Na2 O4 H4D 123.4 . .
H4C O4 H4D 92.0 . .
C28 O5 Ca1 95.3(4) . .
C28 O6 Ca1 90.1(4) 2_656 2_656
C28 O6 Ca1 155.2(4) 2_656 .
Ca1 O6 Ca1 113.67(19) . 2_656
C27 O7 Ca4 90.7(4) . .
C27 O7 Na2 164.1(5) . .
Na2 O7 Ca4 103.8(2) . .
Ca4 O8 Na2 99.2(3) . .
O1B O8 Ca4 81.7(5) . .
O1B O8 Na2 62.6(5) . .
Na2 O10 H10A 125.1 . .
Na2 O10 H10B 125.5 . .
H10A O10 H10B 109.4 . .
Na2 O11 H11A 125.4 . .
Na2 O11 H11B 125.4 . .
H11A O11 H11B 109.1 . .
Na2 O12 H12A 125.3 . .
Na2 O12 H12B 125.6 . .
H12A O12 H12B 109.0 . .
Ca3 O13 Ca4 101.1(2) . .
C4 O14 Ca3 159.2(7) . .
C4 O14 Ca3 91.8(7) . 2_666
Ca3 O14 Ca3 107.7(2) . 2_666
C4 O16A Ca3 101.4(6) . 2_666
C4 O16A O16B 53.6(9) . .
O16B O16A Ca3 100.3(9) . 2_666
C4 O16B O16A 62.4(13) . .
C2A O17 Ca3 106.9(6) . 2_656
C21 O18 Ca3 96.5(5) . 2_656
C48 O19 Ca3 141.2(6) . 2_666
H9A O9 H9B 109.5 . .
H24A O24 H24B 109.5 . .
H15C O15 H15D 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br5 Ca1 2.953(18) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 C39 1.518(8) .
C1A H1AA 0.9500 .
C1A N5 1.318(7) .
C1A N6 1.338(7) .
C1B C2B 1.406(9) .
C1B C6 1.503(9) .
C1B C12 1.402(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C2A 1.475(14) .
C2 N3 1.418(11) .
C2A Ca3 3.004(10) 2_656
C2A O3 1.252(9) .
C2A O17 1.238(10) .
C2B C9 1.400(9) .
C2B C14 1.498(9) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C3 C10 1.520(8) .
C3A H3AA 0.9500 .
C3A C3B 1.85(4) .
C3A C4A 1.37(3) .
C3A N3 1.56(3) .
C3AA H3AB 0.9500 .
C3AA N3 1.293(10) .
C3AA N4 1.282(9) .
C3B H3BA 0.9500 .
C3B C4B 1.42(3) .
C3B N3 1.53(3) .
C4 C53 1.499(16) .
C4 Ca3 2.969(13) 2_666
C4 O14 1.193(12) .
C4 O16A 1.433(16) .
C4 O16B 1.30(2) .
C4A H4A 0.9500 .
C4A C4B 1.80(5) .
C4A N4 1.48(2) .
C4AA H4AA 0.9500 .
C4AA C24 1.342(9) .
C4AA N2 1.360(9) .
C4B H4B 0.9500 .
C4B N4 1.57(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 N4 1.468(9) .
C9 C10 1.397(9) .
C9 C15 1.521(8) .
C10 C11 1.405(8) .
C11 C12 1.401(8) .
C11 C16 1.502(8) .
C12 C13 1.529(9) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 N2 1.488(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 N5 1.495(7) .
C17 H17 0.9500 .
C17 C18 1.353(9) .
C17 N5 1.367(8) .
C18 H18 0.9500 .
C18 N6 1.353(8) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.512(11) .
C20 N6 1.460(8) .
C21 Ca3 2.891(8) 2_656
C21 O2D 1.274(8) .
C21 O18 1.236(11) .
C24 H24 0.9500 .
C24 N1 1.382(9) .
C25 H25 0.9500 .
C25 N1 1.323(8) .
C25 N2 1.317(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.495(11) .
C26 N1 1.456(8) .
C27 Ca4 2.953(8) .
C27 O1A 1.241(8) 2_656
C27 O7 1.266(10) .
C28 C29 1.531(9) .
C28 Ca1 2.866(6) .
C28 O5 1.212(8) .
C28 O6 1.255(8) 2_656
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 N8 1.459(8) .
C30 H30 0.9500 .
C30 C31 1.332(11) .
C30 N8 1.370(10) .
C31 H31 0.9500 .
C31 N7 1.392(9) .
C32 H32 0.9500 .
C32 N7 1.343(8) .
C32 N8 1.312(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.509(8) .
C33 N7 1.465(8) .
C34 C35 1.404(8) .
C34 C39 1.407(8) .
C35 C36 1.409(8) .
C35 C40 1.510(7) .
C36 C37 1.395(8) .
C36 C43 1.515(7) .
C37 C38 1.408(8) .
C37 C42 1.510(9) .
C38 C39 1.390(9) .
C38 C49 1.514(8) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 N9 1.484(7) .
C44 H44 0.9500 .
C44 C45 1.357(9) .
C44 N9 1.382(7) .
C45 H45 0.9500 .
C45 N10 1.388(7) .
C46 H46 0.9500 .
C46 N9 1.312(7) .
C46 N10 1.326(8) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.501(10) .
C47 N10 1.457(8) .
C48 O2C 1.229(9) .
C48 O19 1.268(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49 N11 1.493(9) .
C50 H50 0.9500 .
C50 C51 1.323(14) .
C50 N11 1.419(12) .
C51 H51 0.9500 .
C51 N12 1.425(12) .
C52 H52 0.9500 .
C52 N11 1.308(9) .
C52 N12 1.312(9) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 N12 1.483(10) .
Ca1 Ca1 4.108(2) 2_656
Ca1 Ca3 4.2648(18) 2_656
Ca1 Ca4 3.907(4) 2_656
Ca1 Cl1 2.719(7) .
Ca1 O1A 2.297(5) .
Ca1 O2D 2.429(5) .
Ca1 O3 2.373(5) .
Ca1 O5 2.487(5) .
Ca1 O6 2.575(5) 2_656
Ca1 O6 2.331(5) .
Ca3 C2A 3.004(10) 2_656
Ca3 C4 2.969(13) 2_666
Ca3 C21 2.891(8) 2_656
Ca3 O2D 2.671(6) 2_656
Ca3 O3 2.903(8) 2_656
Ca3 O13 2.437(5) .
Ca3 O14 2.682(7) 2_666
Ca3 O14 2.389(6) .
Ca3 O16A 2.333(10) 2_666
Ca3 O17 2.401(8) 2_656
Ca3 O18 2.478(6) 2_656
Ca3 O19 2.454(6) 2_666
Ca4 Ca1 3.907(4) 2_656
Ca4 Na2 3.949(3) .
Ca4 O1A 2.570(7) 2_656
Ca4 O1B 2.408(9) .
Ca4 O1C 2.376(19) .
Ca4 O2D 2.608(7) 2_656
Ca4 O7 2.652(6) .
Ca4 O8 2.267(8) .
Ca4 O13 2.704(8) .
Na2 O1B 2.570(8) .
Na2 O2C 2.421(6) .
Na2 O4 2.293(13) .
Na2 O7 2.363(6) .
Na2 O8 2.891(7) .
Na2 O10 2.418(7) .
Na2 O11 2.416(7) .
Na2 O12 2.436(10) .
O1A C27 1.241(8) 2_656
O1A Ca4 2.570(7) 2_656
O1B O8 1.202(11) .
O1C H1CA 1.1409 .
O1C H1CB 1.1432 .
O2D Ca3 2.671(6) 2_656
O2D Ca4 2.608(7) 2_656
O3 Ca3 2.903(8) 2_656
O4 H4C 1.2619 .
O4 H4D 1.2573 .
O6 C28 1.255(8) 2_656
O6 Ca1 2.575(5) 2_656
O10 H10A 0.8766 .
O10 H10B 0.8767 .
O11 H11A 0.9092 .
O11 H11B 0.9089 .
O12 H12A 0.9218 .
O12 H12B 0.9232 .
O14 Ca3 2.682(7) 2_666
O16A Ca3 2.333(10) 2_666
O16A O16B 1.45(3) .
O17 Ca3 2.401(8) 2_656
O18 Ca3 2.478(6) 2_656
O19 Ca3 2.454(6) 2_666
O9 H9A 0.8701 .
O9 H9B 0.8700 .
O24 H24A 0.8689 .
O24 H24B 0.8704 .
O15 H15C 0.8701 .
O15 H15D 0.8705 .
Br4B Br4A 1.884(12) .
Br8 Br7 0.792(8) .
O2A O2B 0.96(3) .
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
C1B C2B C9 C10 1.9(7) . .
C1B C2B C9 C15 -179.1(4) . .
C1B C6 N4 C3AA 12.2(15) . .
C1B C6 N4 C4A 161(2) . .
C1B C6 N4 C4B -116.7(11) . .
C2 C2A O3 Ca1 66.0(12) . .
C2 C2A O3 Ca3 172.8(7) . 2_656
C2 C2A O17 Ca3 -171.0(6) . 2_656
C2A C2 N3 C3A -69.0(18) . .
C2A C2 N3 C3AA 66.6(16) . .
C2A C2 N3 C3B -155.8(12) . .
C2B C1B C6 N4 82.7(8) . .
C2B C1B C12 C11 2.8(7) . .
C2B C1B C12 C13 -174.6(5) . .
C2B C9 C10 C3 175.4(5) . .
C2B C9 C10 C11 -3.5(7) . .
C2B C9 C15 N2 -98.6(6) . .
C3 C10 C11 C12 -174.1(5) . .
C3 C10 C11 C16 7.0(7) . .
C3A C3B C4B C4A -0.4(12) . .
C3A C3B C4B N4 50.0(12) . .
C3A C3B N3 C2 116.6(13) . .
C3A C3B N3 C3AA -95.4(11) . .
C3A C4A C4B C3B 0.6(16) . .
C3A C4A C4B N4 -107.6(14) . .
C3A C4A N4 C3AA -14(3) . .
C3A C4A N4 C4B 80(3) . .
C3A C4A N4 C6 -170(2) . .
C3B C3A C4A C4B -0.4(13) . .
C3B C3A C4A N4 -55(3) . .
C3B C3A N3 C2 -113.3(14) . .
C3B C3A N3 C3AA 99.7(12) . .
C3B C4B N4 C3AA 22.5(11) . .
C3B C4B N4 C4A -79.8(12) . .
C3B C4B N4 C6 166.3(11) . .
C4 C53 N12 C51 -50.1(12) . .
C4 C53 N12 C52 117.9(10) . .
C4A C3A C3B C4B 0.5(16) . .
C4A C3A C3B N3 109.6(15) . .
C4A C3A N3 C2 168(2) . .
C4A C3A N3 C3AA 21(3) . .
C4A C3A N3 C3B -79(3) . .
C4A C4B N4 C3AA 102.3(10) . .
C4A C4B N4 C6 -113.8(11) . .
C4AA C24 N1 C25 -1.4(8) . .
C4AA C24 N1 C26 -178.0(7) . .
C4B C3B N3 C2 -167.5(12) . .
C4B C3B N3 C3A 75.9(13) . .
C4B C3B N3 C3AA -19.5(12) . .
C4B C4A N4 C3AA -94.6(12) . .
C4B C4A N4 C6 109.3(14) . .
C6 C1B C2B C9 177.7(5) . .
C6 C1B C2B C14 -5.0(7) . .
C6 C1B C12 C11 -176.4(5) . .
C6 C1B C12 C13 6.3(7) . .
C9 C10 C11 C12 4.8(7) . .
C9 C10 C11 C16 -174.1(5) . .
C9 C15 N2 C4AA -157.1(6) . .
C9 C15 N2 C25 23.9(8) . .
C10 C9 C15 N2 80.5(6) . .
C10 C11 C12 C1B -4.4(7) . .
C10 C11 C12 C13 172.9(5) . .
C10 C11 C16 N5 -101.7(6) . .
C11 C16 N5 C1A 11.6(8) . .
C11 C16 N5 C17 -170.0(6) . .
C12 C1B C2B C9 -1.5(7) . .
C12 C1B C2B C14 175.8(5) . .
C12 C1B C6 N4 -98.1(8) . .
C12 C11 C16 N5 79.4(6) . .
C14 C2B C9 C10 -175.4(5) . .
C14 C2B C9 C15 3.6(7) . .
C15 C9 C10 C3 -3.6(7) . .
C15 C9 C10 C11 177.5(4) . .
C16 C11 C12 C1B 174.4(5) . .
C16 C11 C12 C13 -8.2(7) . .
C17 C18 N6 C1A -0.9(8) . .
C17 C18 N6 C20 -177.4(6) . .
C18 C17 N5 C1A 0.6(7) . .
C18 C17 N5 C16 -178.0(6) . .
C20 C21 O2D Ca1 -80.2(9) . .
C20 C21 O2D Ca3 164.1(7) . 2_656
C20 C21 O2D Ca4 67.0(8) . 2_656
C20 C21 O18 Ca3 -162.7(7) . 2_656
C21 C20 N6 C1A -66.4(8) . .
C21 C20 N6 C18 109.6(8) . .
C24 C4AA N2 C15 -179.0(6) . .
C24 C4AA N2 C25 0.1(8) . .
C26 C27 O7 Ca4 170.2(7) . .
C26 C27 O7 Na2 14(3) . .
C27 C26 N1 C24 -72.6(10) . .
C27 C26 N1 C25 111.3(8) . .
C28 C29 N8 C30 72.7(10) . .
C28 C29 N8 C32 -104.2(7) . .
C29 C28 O5 Ca1 -179.5(5) . .
C30 C31 N7 C32 -2.7(10) . .
C30 C31 N7 C33 175.3(7) . .
C31 C30 N8 C29 179.3(7) . .
C31 C30 N8 C32 -3.4(11) . .
C33 C34 C35 C36 172.9(5) . .
C33 C34 C35 C40 -6.8(8) . .
C33 C34 C39 C1 3.9(7) . .
C33 C34 C39 C38 -177.4(5) . .
C34 C33 N7 C31 145.9(7) . .
C34 C33 N7 C32 -36.5(8) . .
C34 C35 C36 C37 6.3(8) . .
C34 C35 C36 C43 -175.4(5) . .
C35 C34 C39 C1 -176.2(5) . .
C35 C34 C39 C38 2.4(8) . .
C35 C36 C37 C38 -0.9(8) . .
C35 C36 C37 C42 178.4(5) . .
C35 C36 C43 N9 -101.5(6) . .
C36 C37 C38 C39 -3.7(8) . .
C36 C37 C38 C49 174.3(5) . .
C36 C43 N9 C44 172.0(5) . .
C36 C43 N9 C46 -18.8(8) . .
C37 C36 C43 N9 76.8(6) . .
C37 C38 C39 C1 -178.4(5) . .
C37 C38 C39 C34 3.0(8) . .
C37 C38 C49 N11 -83.7(7) . .
C38 C49 N11 C50 145.6(8) . .
C38 C49 N11 C52 -29.4(11) . .
C39 C34 C35 C36 -7.0(8) . .
C39 C34 C35 C40 173.4(5) . .
C39 C38 C49 N11 94.3(7) . .
C40 C35 C36 C37 -174.1(5) . .
C40 C35 C36 C43 4.2(7) . .
C42 C37 C38 C39 176.9(5) . .
C42 C37 C38 C49 -5.1(8) . .
C43 C36 C37 C38 -179.2(5) . .
C43 C36 C37 C42 0.1(8) . .
C44 C45 N10 C46 0.7(7) . .
C44 C45 N10 C47 -177.7(6) . .
C45 C44 N9 C43 170.7(5) . .
C45 C44 N9 C46 0.0(7) . .
C47 C48 O2C Na2 156.3(7) . .
C47 C48 O19 Ca3 -2.1(12) . 2_666
C48 C47 N10 C45 -70.8(9) . .
C48 C47 N10 C46 110.9(7) . .
C49 C38 C39 C1 3.7(8) . .
C49 C38 C39 C34 -175.0(5) . .
C50 C51 N12 C52 8.2(12) . .
C50 C51 N12 C53 178.1(9) . .
C51 C50 N11 C49 -178.3(9) . .
C51 C50 N11 C52 -2.4(12) . .
C53 C4 O14 Ca3 171.3(10) . 2_666
C53 C4 O14 Ca3 11(3) . .
C53 C4 O16A Ca3 -174.0(9) . 2_666
C53 C4 O16A O16B 91.6(15) . .
C53 C4 O16B O16A -119.3(9) . .
Ca3 C2A O3 Ca1 -106.8(8) 2_656 .
Ca3 C4 O14 Ca3 -160(2) 2_666 .
Ca3 C4 O16A O16B -94.4(11) 2_666 .
Ca3 C4 O16B O16A 52.0(7) 2_666 .
Ca3 C21 O2D Ca1 115.6(5) 2_656 .
Ca3 C21 O2D Ca4 -97.2(5) 2_656 2_656
Ca3 O16A O16B C4 -96.7(9) 2_666 .
Ca4 C27 O7 Na2 -156(2) . .
Ca4 O1B O8 Na2 -104.9(3) . .
N1 C25 N2 C4AA -1.0(7) . .
N1 C25 N2 C15 178.1(5) . .
N1 C26 C27 O1A -177.1(7) . 2_656
N1 C26 C27 O7 6.5(12) . .
N2 C4AA C24 N1 0.7(8) . .
N2 C25 N1 C24 1.4(7) . .
N2 C25 N1 C26 178.2(6) . .
N3 C2 C2A Ca3 -5(3) . 2_656
N3 C2 C2A O3 -155.0(8) . .
N3 C2 C2A O17 25.0(11) . .
N3 C3A C3B C4B -109.0(13) . .
N3 C3A C4A C4B 51(2) . .
N3 C3A C4A N4 -4(3) . .
N3 C3AA N4 C4A 33(2) . .
N3 C3AA N4 C4B -40.9(14) . .
N3 C3AA N4 C6 -175.3(11) . .
N3 C3B C4B C4A -52.2(13) . .
N3 C3B C4B N4 -1.8(12) . .
N4 C3AA N3 C2 -176.5(12) . .
N4 C3AA N3 C3A -33.9(16) . .
N4 C3AA N3 C3B 40.9(15) . .
N4 C4A C4B C3B 108.1(13) . .
N5 C1A N6 C18 1.3(7) . .
N5 C1A N6 C20 178.0(5) . .
N5 C17 C18 N6 0.2(8) . .
N6 C1A N5 C16 177.4(5) . .
N6 C1A N5 C17 -1.2(7) . .
N6 C20 C21 Ca3 -90(2) . 2_656
N6 C20 C21 O2D 171.1(7) . .
N6 C20 C21 O18 -7.8(11) . .
N7 C32 N8 C29 179.1(5) . .
N7 C32 N8 C30 1.7(8) . .
N7 C33 C34 C35 111.3(6) . .
N7 C33 C34 C39 -68.8(6) . .
N8 C30 C31 N7 3.6(11) . .
N8 C32 N7 C31 0.6(7) . .
N8 C32 N7 C33 -177.4(5) . .
N9 C44 C45 N10 -0.5(7) . .
N9 C46 N10 C45 -0.7(7) . .
N9 C46 N10 C47 177.8(6) . .
N10 C46 N9 C43 -170.2(5) . .
N10 C46 N9 C44 0.4(7) . .
N10 C47 C48 O2C 12.5(9) . .
N10 C47 C48 O19 -170.0(6) . .
N11 C50 C51 N12 -3.5(13) . .
N11 C52 N12 C51 -10.1(10) . .
N11 C52 N12 C53 -179.9(8) . .
N12 C52 N11 C49 -176.4(7) . .
N12 C52 N11 C50 7.9(10) . .
Na2 O1B O8 Ca4 104.9(3) . .
O1A C27 O7 Ca4 -5.9(10) 2_656 .
O1A C27 O7 Na2 -162.2(17) 2_656 .
O2C C48 O19 Ca3 175.3(6) . 2_666
O2D C21 O18 Ca3 18.5(10) . 2_656
O3 C2A O17 Ca3 8.9(10) . 2_656
O5 C28 C29 N8 -18.1(9) . .
O6 C28 C29 N8 164.5(6) 2_656 .
O6 C28 O5 Ca1 -2.3(8) 2_656 .
O14 C4 C53 N12 -170.3(10) . .
O14 C4 O16A Ca3 -24.4(10) . 2_666
O14 C4 O16A O16B -118.8(12) . .
O14 C4 O16B O16A 98.3(17) . .
O16A C4 C53 N12 -23.2(15) . .
O16A C4 O14 Ca3 -139.7(19) . .
O16A C4 O14 Ca3 20.7(9) . 2_666
O16B C4 C53 N12 45.2(14) . .
O16B C4 O14 Ca3 -51(2) . 2_666
O16B C4 O14 Ca3 148(2) . .
O16B C4 O16A Ca3 94.4(11) . 2_666
O17 C2A O3 Ca1 -113.9(9) . .
O17 C2A O3 Ca3 -7.1(8) . 2_656
O18 C21 O2D Ca1 98.6(9) . .
O18 C21 O2D Ca3 -17.0(9) . 2_656
O18 C21 O2D Ca4 -114.2(11) . 2_656
O19 C48 O2C Na2 -21.0(14) . .
